PHonon/0000755000175000017500000000000012341332543010337 5ustar mbambaPHonon/Gamma/0000755000175000017500000000000012341332543011361 5ustar mbambaPHonon/Gamma/writedyn.f900000644000175000017500000000324412341332530013545 0ustar mbamba! ! Copyright (C) 2003-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE writedyn ( ) ! USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp, atm, amass USE run_info, ONLY : title USE constants, ONLY : amu_ry uSE cgcom USE pwcom IMPLICIT NONE INTEGER :: iudyn, nt, na, nb, i, j ! iudyn = 20 OPEN(unit=iudyn,file=fildyn,form='formatted',status='unknown') ! ! write the dynamical matrix to file ! WRITE(iudyn,'(a)') title WRITE(iudyn,'(a)') title_ph WRITE(iudyn,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm DO nt = 1,ntyp WRITE(iudyn,*) nt," '",atm(nt),"' ",amu_ry*amass(nt) ENDDO DO na=1,nat WRITE(iudyn,'(2i5,3f15.7)') na,ityp(na),(tau(j,na),j=1,3) ENDDO WRITE (iudyn, '(/,5x,"Dynamical Matrix in cartesian axes", & & //,5x,"q = ( ",3f14.9," ) ",/)') 0.0d0,0.0d0,0.0d0 DO na = 1, nat DO nb = 1, nat WRITE(iudyn, '(2i3)') na, nb WRITE(iudyn,'(3e24.12)') & ( (dyn(3*(na-1)+i,3*(nb-1)+j),0.d0,j=1,3),i=1,3) ENDDO ENDDO ! ! as above, for dielectric tensor and effective charges ! IF (epsil) THEN WRITE (iudyn, '(/,5x,"Dielectric Tensor:",/)') WRITE (iudyn, '(3e24.12)') ( (epsilon0(i,j) , j=1,3), i=1,3) WRITE (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)') DO na = 1,nat WRITE (iudyn, '(5x,"atom # ",i4)') na WRITE (iudyn, '(3e24.12)') ( (zstar (i,j, na),j=1,3),i=1,3) ENDDO ENDIF CLOSE (unit=iudyn) RETURN END SUBROUTINE writedyn PHonon/Gamma/cg_setup.f900000644000175000017500000000632712341332530013516 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE cg_setup !----------------------------------------------------------------------- ! USE kinds, ONLY: DP USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass USE pwcom USE scf, ONLY : rho, rho_core, v, vltot, vrs, kedtau USE uspp, ONLY: vkb USE uspp_param, ONLY: upf USE mp_global, ONLY : kunit USE wavefunctions_module, ONLY: evc USE io_files, ONLY: prefix, iunpun, iunres, diropn USE cgcom USE funct, ONLY : dft_is_gradient, dmxc USE dfunct, ONLY : newd USE fft_base, ONLY : dfftp ! IMPLICIT NONE ! INTEGER :: i, l, nt, kpoint LOGICAL :: exst CHARACTER (len=256) :: filint REAL(DP) :: rhotot INTEGER :: ndr, kunittmp, ierr REAL(DP) :: edum(1,1), wdum(1,1) ! CALL start_clock('cg_setup') ! ! sum self-consistent part (vr) and local part (vltot) of potential ! CALL set_vrs(vrs,vltot,v%of_r,kedtau, v%kin_r, dfftp%nnr,nspin,doublegrid) ! ! allocate memory for various arrays ! ALLOCATE (dmuxc( dfftp%nnr)) ALLOCATE (dvpsi( npwx, nbnd)) ALLOCATE ( dpsi( npwx, nbnd)) ALLOCATE ( auxr( dfftp%nnr)) ALLOCATE ( aux2( dfftp%nnr)) ALLOCATE ( aux3( dfftp%nnr)) ! ! allocate memory for gradient corrections (if needed) ! IF ( dft_is_gradient() ) THEN ALLOCATE ( dvxc_rr(dfftp%nnr,nspin,nspin)) ALLOCATE ( dvxc_sr(dfftp%nnr,nspin,nspin)) ALLOCATE ( dvxc_ss(dfftp%nnr,nspin,nspin)) ALLOCATE ( dvxc_s (dfftp%nnr,nspin,nspin)) ALLOCATE ( grho (3, dfftp%nnr, nspin)) ENDIF ! ! ! initialize structure factor array ! CALL struc_fact ( nat, tau, ntyp, ityp, ngm, g, bg, & & dfftp%nr1, dfftp%nr2, dfftp%nr3, strf, eigts1, eigts2, eigts3 ) ! ! compute drhocore/dtau for each atom type (if needed) ! nlcc_any = any ( upf(1:ntyp)%nlcc ) !!! if (nlcc_any) call set_drhoc(xq, drc) ! ! local potential ! CALL init_vloc ! CALL init_us_1 ! CALL newd ! ! derivative of the xc potential ! dmuxc(:) = 0.d0 DO i = 1,dfftp%nnr rhotot = rho%of_r(i,current_spin)+rho_core(i) IF ( rhotot> 1.d-30 ) dmuxc(i)= dmxc( rhotot) IF ( rhotot<-1.d-30 ) dmuxc(i)=-dmxc(-rhotot) ENDDO ! ! initialize data needed for gradient corrections ! CALL cg_setupdgc ! iunres=88 ! ! open the wavefunction file (already existing) ! lrwfc=2*nbnd*npwx CALL diropn(iunpun, 'wfc',lrwfc,exst) IF(.not.exst) THEN CALL errore('main','file '//trim(prefix) // '.wfc not found',1) ENDIF ! read wave functions and calculate indices ! kpoint=1 CALL davcio(evc,lrwfc,iunpun,kpoint,-1) IF ( exst ) THEN CLOSE(unit=iunpun,status='keep') ELSE CLOSE(unit=iunpun,status='delete') ENDIF CALL gk_sort (xk(1,kpoint),ngm,g,ecutwfc/tpiba2,npw,igk,g2kin) ! ! Kleinman-Bylander PPs ! CALL init_us_2 (npw, igk, xk(1,kpoint), vkb) ! CALL stop_clock('cg_setup') ! RETURN END SUBROUTINE cg_setup PHonon/Gamma/a_h.f900000644000175000017500000001103712341332530012426 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE A_h(e,h,ah) !----------------------------------------------------------------------- USE kinds, ONLY: DP USE cell_base,ONLY : alat, omega, tpiba2 USE uspp, ONLY : vkb, nkb USE lsda_mod, ONLY : current_spin, nspin USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE wavefunctions_module, ONLY: evc, psic USE scf, ONLY : vrs, rho USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : gstart, nl, nlm, ngm, g, gg USE constants, ONLY: degspin, e2, fpi USE becmod, ONLY: bec_type, becp, calbec USE cgcom USE funct, ONLY: dft_is_gradient ! IMPLICIT NONE INTEGER :: j, jkb, ibnd, na,nt,ih real(DP) :: e(nbnd) COMPLEX(DP) :: h(npwx,nbnd), ah(npwx,nbnd) ! COMPLEX(DP) :: fp, fm COMPLEX(DP), POINTER :: dpsic(:), drhoc(:), dvxc(:) real(DP), POINTER :: dv(:), drho(:) ! CALL start_clock('a_h') ! drho => auxr dpsic => aux2 drhoc => aux3 ! drho(:) = 0.d0 ! ! [(k+G)^2 - e ]psi DO ibnd = 1,nbnd ! set to zero the imaginary part of h at G=0 ! needed for numerical stability IF (gstart==2) h(1,ibnd) = cmplx( dble(h(1,ibnd)),0.d0,kind=DP) DO j = 1,npw ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd) ENDDO ENDDO ! V_Loc psi DO ibnd = 1,nbnd, 2 dpsic(:)= (0.d0, 0.d0) psic(:) = (0.d0, 0.d0) IF (ibnd 0) CALL add_vuspsi (npwx, npw, nbnd, ah) ! DO j = 1,dfftp%nnr drhoc(j) = cmplx(drho(j),0.d0,kind=DP) ENDDO CALL fwfft ('Dense', drhoc, dfftp) ! ! drho is deltarho(r), drhoc is deltarho(g) ! ! mu'(n(r)) psi(r) delta psi(r) ! dvxc => aux2 DO j = 1,dfftp%nnr dvxc(j) = drho(j)*dmuxc(j) ENDDO ! ! add gradient correction contribution (if any) ! CALL start_clock('dgradcorr') IF (dft_is_gradient() ) CALL dgradcor1 & (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & drho, drhoc, dfftp%nnr, nspin, nl, nlm, ngm, g, alat, omega, dvxc) CALL stop_clock('dgradcorr') NULLIFY (drho) ! ! 1/|r-r'| * psi(r') delta psi(r') ! ! gstart is the first nonzero G vector (needed for parallel execution) ! IF (gstart==2) drhoc(nl(1)) = 0.d0 ! DO j = gstart,ngm drhoc(nl (j)) = e2*fpi*drhoc(nl(j))/ (tpiba2*gg(j)) drhoc(nlm(j)) = conjg(drhoc(nl (j))) ENDDO CALL invfft ('Dense', drhoc, dfftp) ! ! drhoc now contains deltaV_hartree ! dv => auxr DO j = 1,dfftp%nnr dv(j) = - dble(dvxc(j)) - dble(drhoc(j)) ENDDO ! CALL vloc_psi_gamma(npwx, npw, nbnd, evc, dv, ah) ! ! set to zero the imaginary part of ah at G=0 ! needed for numerical stability IF (gstart==2) THEN DO ibnd = 1, nbnd ah(1,ibnd) = cmplx( dble(ah(1,ibnd)),0.d0,kind=DP) ENDDO ENDIF ! CALL stop_clock('a_h') ! RETURN END SUBROUTINE A_h PHonon/Gamma/cgsolve.f900000644000175000017500000001132412341332530013340 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE cgsolve (operator,npw,evc,npwx,nbnd,overlap, & & nbndx,orthonormal,precondition,diagonal, & & startwith0,e,b,u,h,Ah,pu,niter,eps,iter,x) !----------------------------------------------------------------------- ! ! conjugate-gradient solution of a system of constrained linear equations ! "operator" is the linear operator - diagonal preconditioning allowed ! x = solution, u = gradient, h = conjugate gradient, Ah = operator*h ! USE io_global, ONLY : stdout USE kinds, ONLY : DP USE becmod, ONLY : calbec IMPLICIT NONE INTEGER npw, npwx, nbnd, nbndx, niter, iter real(DP) :: diagonal(npw), e(nbnd), overlap(nbndx,nbnd) COMPLEX(DP) :: x(npwx,nbnd), b(npwx,nbnd), u(npwx,nbnd), & h(npwx,nbnd),Ah(npwx,nbnd),evc(npwx,nbnd), pu(npwx,nbnd) LOGICAL :: orthonormal, precondition,startwith0 ! INTEGER :: ibnd, jbnd, i, info real(DP) :: lagrange(nbnd,nbnd) real(DP) :: lambda, u_u, uu0, u_A_h, alfa, eps, uu(nbnd), ddot EXTERNAL ddot, operator ! CALL start_clock('cgsolve') ! ! starting gradient |u> = (A|x>-|b>)-lambda|psi> (lambda=) ! IF (.not.startwith0) THEN CALL operator(e,x,u) ELSE u (:,:) = (0.d0, 0.d0) ! note that we assume x=0 on input ENDIF ! CALL daxpy(2*npwx*nbnd,-1.d0,b,1,u,1) IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) CALL calbec ( npw, evc, pu, lagrange ) ELSE CALL calbec ( npw, evc, u, lagrange ) ENDIF IF (.not. orthonormal) & CALL DPOTRS('U',nbnd,nbnd,overlap,nbndx,lagrange,nbnd,info) IF (info/=0) CALL errore('cgsolve','error in potrs',info) ! CALL dgemm ('N', 'N', 2*npw, nbnd, nbnd, -1.d0, evc, & 2*npwx, lagrange, nbndx, 1.d0, u, 2*npwx) ! ! starting conjugate gradient |h> = |u> IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,h) ELSE CALL zcopy(npwx,nbnd,u,1,h,1) ENDIF ! uu = CALL pw_dot('Y',npw,nbnd,u,npwx,h,npwx,uu) u_u = 0.0d0 DO ibnd=1,nbnd u_u = u_u + uu(ibnd) ENDDO ! ! print '(" iter # ",i3," u_u = ",e10.4)', 0, u_u ! ! main iteration loop ! DO iter = 1, niter ! ! calculate A|h> ! CALL operator(e,h,Ah) ! ! u_A_h = (NB: must be equal to ) IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) ! uu = CALL pw_dot('Y',npw,nbnd,pu,npwx,Ah,npwx,uu) ELSE ! uu = CALL pw_dot('Y',npw,nbnd, u,npwx,Ah,npwx,uu) ENDIF u_A_h = 0.0d0 DO ibnd=1,nbnd u_A_h = u_A_h + uu(ibnd) ENDDO ! lambda = - u_u / u_A_h ! update the gradient and the trial solution uu0 = u_u u_u = 0.0d0 CALL daxpy(2*npwx*nbnd,lambda, h,1,x,1) CALL daxpy(2*npwx*nbnd,lambda,Ah,1,u,1) ! lagrange multipliers ensure orthogonality of the solution IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) CALL calbec ( npw, evc, pu, lagrange ) ELSE CALL calbec ( npw, evc, u, lagrange ) ENDIF IF (.not. orthonormal) & CALL DPOTRS('U',nbnd,nbnd,overlap,nbndx,lagrange,nbnd,info) IF (info/=0) CALL errore('cgsolve','error in potrs',info) CALL dgemm ('N', 'N', 2*npw, nbnd, nbnd,-1.d0, evc, & 2*npwx, lagrange, nbndx, 1.d0, u, 2*npwx) IF (precondition) THEN CALL zvscal(npw,npwx,nbnd,diagonal,u,pu) ! uu = CALL pw_dot('Y',npw,nbnd, u,npwx,pu,npwx,uu) ELSE ! uu = CALL pw_dot('Y',npw,nbnd, u,npwx, u,npwx,uu) ENDIF u_u = 0.0d0 DO ibnd=1,nbnd u_u = u_u + uu(ibnd) ENDDO ! print '(" iter # ",i3," u_u = ",e10.4)', iter, u_u ! IF( u_u <= eps) GOTO 10 IF (iter==niter) THEN WRITE( stdout,'(" *** Conjugate Gradient minimization", & & " not converged after ",i3," iterations"/ & & " residual norm |Ax-b|^2 : ",e10.4)') iter,u_u GOTO 10 ENDIF ! update the conjugate gradient alfa = u_u / uu0 DO ibnd = 1,nbnd IF (precondition) THEN DO i=1,npw h(i,ibnd) = alfa*h(i,ibnd) + u(i,ibnd)*diagonal(i) ENDDO ELSE DO i=1,npw h(i,ibnd) = alfa*h(i,ibnd) + u(i,ibnd) ENDDO ENDIF ENDDO ENDDO ! 10 CONTINUE CALL stop_clock('cgsolve') ! RETURN END SUBROUTINE cgsolve PHonon/Gamma/cgcom.f900000644000175000017500000000531312341332530012767 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! ! ... These are PHONON-specific modules (Conjugate Gradient version) ! MODULE phunits ! SAVE ! CHARACTER(len=256) :: & fildyn CHARACTER(len=75) :: & title_ph INTEGER :: & iuwfc, &! iubar, &! iudwf, &! iuscf, &! iuvkb, &! lrwfc, &! lrbar, &! lrdwf, &! lrscf ! ! END MODULE phunits ! ! MODULE flags ! SAVE ! LOGICAL :: & trans, &! epsil, &! raman, &! equil, &! nlcc_any, &! asr, &! recover ! END MODULE flags ! ! MODULE dielectric USE kinds, ONLY : DP ! SAVE ! REAL(DP) :: & epsilon0(3,3) REAL(DP), ALLOCATABLE :: & zstar(:,:,:) ! END MODULE dielectric ! ! MODULE modes1 USE kinds, ONLY : DP ! SAVE ! INTEGER :: & nmodes REAL(DP), ALLOCATABLE :: & dyn(:,:), &! u(:,:) ! ! END MODULE modes1 ! ! MODULE cgconv USE kinds, ONLY : DP ! SAVE ! INTEGER :: & niter_ph ! REAL(DP) :: tr2_ph ! END MODULE cgconv ! ! MODULE AA USE kinds, ONLY : DP ! SAVE ! COMPLEX(DP), ALLOCATABLE, TARGET :: & aux2(:), &! aux3(:) ! REAL(DP), ALLOCATABLE, TARGET :: & auxr(:) ! ! END MODULE AA ! ! MODULE dmu USE kinds, ONLY : DP ! SAVE ! REAL(DP), ALLOCATABLE:: & dmuxc(:), &! d V_xc / d rho grho(:,:,:), &! gradient of the unperturbed density dvxc_rr(:,:,:), &! dvxc_sr(:,:,:), &! derivatives of the E_xc functional w.r.t. dvxc_ss(:,:,:), &! r=rho and s=|grad(rho)| dvxc_s (:,:,:) ! END MODULE dmu ! ! MODULE phon USE kinds, ONLY : DP ! SAVE ! COMPLEX(DP), ALLOCATABLE:: & dvpsi(:,:), &! dpsi(:,:) ! ! END MODULE phon ! ! MODULE symmetry ! SAVE ! INTEGER :: & n_diff_sites, &! nasr INTEGER, ALLOCATABLE :: & equiv_atoms(:,:), &! n_equiv_atoms(:) ! INTEGER, ALLOCATABLE :: & has_equivalent(:) ! ! END MODULE symmetry ! ! MODULE diffs USE kinds, ONLY : DP ! SAVE ! INTEGER :: & nderiv, &! first, &! last ! REAL(DP) :: & deltatau ! ! END MODULE diffs ! ! MODULE cgcom USE cgconv USE phunits USE flags USE modes1 USE AA USE phon USE diffs USE dmu USE symmetry USE dielectric END MODULE cgcom PHonon/Gamma/dyndiar.f900000644000175000017500000000616312341332530013335 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE dyndiar (dyn,nat3,nmodes,u,nat,ityp,amass,w2,dynout) !----------------------------------------------------------------------- ! ! diagonalizes the dynamical matrix "dyn", returns energies in "w2" ! and mode displacements in "dynout". dyn is unchanged on output. ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry, ry_to_thz, ry_to_cmm1 USE io_global, ONLY : stdout IMPLICIT NONE INTEGER :: nmodes, nat3, nat,ityp(nat), iudyn real(DP):: dyn(nat3,nmodes), u(nat3,nmodes), amass(*) real(DP):: dynout(nat3,nmodes), w2(nat3) ! INTEGER:: nu_i, nu_j, mu, na, nb, nt, i, j real(DP), ALLOCATABLE :: m(:,:), z(:,:) real(DP) :: w1, unorm, sum, dif ! ALLOCATE ( m ( nat3, nat3)) ALLOCATE ( z ( nat3, nat3)) ! CALL dcopy(nat3*nmodes,dyn,1,dynout,1) ! ! Impose symmetry to the matrix ! dif=0.d0 DO nu_i=1,nmodes DO nu_j=1,nu_i-1 dif = dif + abs(dynout(nu_i,nu_j)-dynout(nu_j,nu_i)) dynout(nu_j,nu_i) = 0.5d0*(dynout(nu_i,nu_j)+dynout(nu_j,nu_i)) dynout(nu_i,nu_j) = dynout(nu_j,nu_i) ENDDO ENDDO WRITE( stdout,9000) dif ! ! Impose Acoustic Sum Rule ! dif=0.d0 DO i=1,3 DO j=1,3 DO na=1,nat sum=0.d0 DO nb=1,nat IF (na/=nb) sum=sum+dynout((na-1)*3+i,(nb-1)*3+j) ENDDO dif = dif + abs(dynout((na-1)*3+i,(na-1)*3+j) + sum) dynout((na-1)*3+i,(na-1)*3+j) = -sum ENDDO ENDDO ENDDO WRITE( stdout,9005) dif ! ! fill the mass matrix (masses are in amu, amu_ry converts to a.u.) ! DO nu_i = 1,nmodes DO nu_j = 1,nmodes m(nu_i,nu_j) = 0.0d0 DO mu = 1,3*nat na = (mu-1)/3+1 nt = ityp(na) m(nu_i,nu_j) = m(nu_i,nu_j) + amu_ry*amass(nt)*u(mu,nu_i)*u(mu,nu_j) ENDDO ENDDO ENDDO ! ! solve the generalized eigenvalue problem w2*(M*z) = (Cz) ! Note that z are eigendisplacements in the base of input ! modes u and that they are normalized as =I ! CALL rdiaghg (nat3, nmodes, dynout, m, nat3, w2, z) ! ! write frequencies ! WRITE( stdout,'(5x,"diagonalizing the dynamical matrix ..."//)') WRITE( stdout,'(1x,74("*"))') ! dynout (:,:) = 0.0d0 DO nu_i = 1,nmodes w1 = sqrt(abs(w2(nu_i))) IF (w2(nu_i)<0.0) w1 = -w1 WRITE( stdout,9010) nu_i, w1*ry_to_thz, w1*ry_to_cmm1 ! bring eigendisplacements in cartesian axis DO mu = 1,3*nat DO i = 1,nmodes dynout(mu,nu_i) = dynout(mu,nu_i) + z(i,nu_i)*u(mu,i) ENDDO ENDDO ENDDO WRITE( stdout,'(1x,74("*"))') ! DEALLOCATE(z) DEALLOCATE(m) RETURN ! 9000 FORMAT (' Symmetry violation sum_ij |D_ij-D_ji| :',f15.6) 9005 FORMAT (' ASR violation sum_i |D_ij| :',f15.6) 9010 FORMAT(5x,'omega(',i3,') =',f10.6,' [THz] =',f11.6,' [cm-1]') ! END SUBROUTINE dyndiar PHonon/Gamma/d2ion.f900000644000175000017500000001315212341332530012712 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d2ion (nat,ntyp,ityp,zv,tau,alat,omega, & at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn) !----------------------------------------------------------------------- ! ! calculate the ionic contribution to the dynamical matrix ! (both real- and reciprocal-space contributions are present) ! USE kinds, ONLY : DP USE constants, ONLY : tpi, fpi, e2 USE io_global, ONLY : stdout USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: nat, ntyp, ngm, ityp(nat), nmodes, has_equivalent(nat) real(DP):: tau(3,nat), g(3,ngm), gg(ngm), zv(ntyp), & u(3*nat,nmodes), dyn(3*nat,nmodes), at(3,3), bg(3,3), omega, alat ! INTEGER :: nu_i,nu_j, mu_i,mu_j, na,nb, nta,ntb, ng, mxr, nrm, nr, i PARAMETER(mxr=50) real(DP) :: facg(nat), arg, tpiba2, alpha, r(3,mxr), r2(mxr), dtau(3), & rmax, rr, upperbound, charge, gt2, fac, fnat, df, d2f, ar real(DP), EXTERNAL:: qe_erfc ! ! tpiba2 = (tpi/alat)**2 ! charge = 0.d0 DO na=1, nat charge = charge + zv(ityp(na)) ENDDO ! alpha=0.5d0 ! appropriate for c60 WRITE( stdout,'(" d2ion: alpha = ",f6.2)') alpha ! dyn (:,:) = 0.d0 ! ! G-space sum here ! DO ng = 1, ngm ! ! for parallel execution: first vector not necessarily G=0 ! IF(gg(ng)<1.e-6) GOTO 10 ! ! upperbound is a safe upper bound for the error ON THE ENERGY ! upperbound=e2*charge**2*sqrt(2.0d0*alpha/tpi)* & & qe_erfc(sqrt(tpiba2*gg(ng)/4.d0/alpha)) IF(upperbound<1.0d-6) GOTO 20 ! gt2 = gg(ng)*tpiba2 fac = -e2*fpi*tpiba2/omega*exp(-gt2/alpha/4.d0)/gt2 DO na = 1,nat nta= ityp(na) fnat = 0.0d0 DO nb= 1,nat ntb= ityp(nb) arg = tpi*(g(1,ng)*(tau(1,na)-tau(1,nb))+ & g(2,ng)*(tau(2,na)-tau(2,nb))+ & g(3,ng)*(tau(3,na)-tau(3,nb)) ) facg(nb) = fac*zv(nta)*zv(ntb)*cos(arg) fnat = fnat + facg(nb) ENDDO facg(na) = facg(na) - fnat mu_i = 3*(na-1) DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1 )==1 ) GOTO 15 arg = g(1,ng)*u(mu_i+1,nu_i) + & g(2,ng)*u(mu_i+2,nu_i) + & g(3,ng)*u(mu_i+3,nu_i) IF (arg==0.0) GOTO 15 DO nu_j = 1,nmodes DO nb= 1,nat mu_j = 3*(nb-1) dyn(nu_i,nu_j) = dyn(nu_i,nu_j) + facg(nb) * arg * & ( g(1,ng)*u(mu_j+1,nu_j) + & g(2,ng)*u(mu_j+2,nu_j) + & g(3,ng)*u(mu_j+3,nu_j) ) ENDDO ENDDO 15 CONTINUE ENDDO ENDDO 10 CONTINUE ENDDO PRINT '(" WARNING: G-sum not converged in d2ion ")' PRINT '(" d2ion : alpha = ",f6.2)', alpha ! 20 CONTINUE ! #define GAMMA #ifdef GAMMA CALL dscal(3*nat*nmodes,2.d0,dyn,1) #endif ! ! for parallel execution: only node with G=0 calculates R-space term ! IF(gg(1)>1.e-6) GOTO 30 ! ! R-space sum here ! rmax=5.0d0/sqrt(alpha)/alat ! ! with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2x10^-12) ! DO na=1, nat nta= ityp(na) mu_i = 3*(na-1) DO nb=1, nat IF(nb/=na) THEN ntb= ityp(nb) mu_j = 3*(nb-1) DO i=1,3 dtau(i)=tau(i,na)-tau(i,nb) ENDDO ! ! generates nearest-neighbors shells r(i)=R(i)-dtau(i) ! CALL rgen(dtau,rmax,mxr,at,bg,r,r2,nrm) DO nr=1, nrm rr=sqrt(r2(nr))*alat ar = sqrt(alpha)*rr d2f = ( 3.d0*qe_erfc(ar) + sqrt(8.d0/tpi)*ar* & (3.d0+2.d0*ar**2)*exp(-ar**2) ) / rr**5 df = ( -qe_erfc(ar) - sqrt(8.d0/tpi)*ar*exp(-ar**2) ) / rr**3 DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1 )==1 ) GOTO 25 arg = r(1,nr)*u(mu_i+1,nu_i) + & r(2,nr)*u(mu_i+2,nu_i) + & r(3,nr)*u(mu_i+3,nu_i) DO nu_j = 1,nmodes dyn(nu_i,nu_j) = dyn(nu_i,nu_j) + & e2*zv(nta)*zv(ntb) * (d2f*alat * arg * & alat*( r(1,nr)*u(mu_j+1,nu_j) + & r(2,nr)*u(mu_j+2,nu_j) + & r(3,nr)*u(mu_j+3,nu_j) ) + & df * ( u(mu_i+1,nu_i)*u(mu_j+1,nu_j) + & u(mu_i+2,nu_i)*u(mu_j+2,nu_j) + & u(mu_i+3,nu_i)*u(mu_j+3,nu_j) ) -& d2f*alat * arg * & alat*( r(1,nr)*u(mu_i+1,nu_j) + & r(2,nr)*u(mu_i+2,nu_j) + & r(3,nr)*u(mu_i+3,nu_j) ) - & df * ( u(mu_i+1,nu_i)*u(mu_i+1,nu_j) + & u(mu_i+2,nu_i)*u(mu_i+2,nu_j) + & u(mu_i+3,nu_i)*u(mu_i+3,nu_j) ) ) ENDDO 25 CONTINUE ENDDO ENDDO ENDIF ENDDO ENDDO ! 30 CONTINUE #ifdef __MPI CALL mp_sum( dyn, intra_pool_comm ) #endif RETURN END SUBROUTINE d2ion PHonon/Gamma/drhodv.f900000644000175000017500000000274712341332530013175 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE drhodv(nu_i) !----------------------------------------------------------------------- ! ! calculate the electronic term of the dynamical matrix ! USE pwcom USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: nu_i ! INTEGER :: nu_j, ibnd, kpoint real(DP) :: dynel(nmodes), work(nbnd) ! CALL start_clock('drhodv') ! dynel(:) = 0.d0 kpoint = 1 ! do kpoint=1,nks ! !** calculate the dynamical matrix () ! DO nu_j = 1,nmodes ! ! DeltaV*psi(ion) for mode nu_j is recalculated ! CALL dvpsi_kb(kpoint,nu_j) ! ! this is the real part of ! CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work) DO ibnd = 1,nbnd dynel(nu_j) = dynel(nu_j) + 2.0d0*wk(kpoint)*work(ibnd) ENDDO ENDDO #ifdef __MPI CALL mp_sum( dynel, intra_pool_comm ) #endif ! ! NB this must be done only at the end of the calculation! ! DO nu_j = 1,nmodes dyn(nu_i,nu_j) = - (dyn(nu_i,nu_j)+dynel(nu_j)) ENDDO ! CALL stop_clock('drhodv') ! RETURN END SUBROUTINE drhodv PHonon/Gamma/dynmatcc.f900000644000175000017500000001057512341332530013507 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !-------------------------------------------------------------------- SUBROUTINE dynmatcc(dyncc) !-------------------------------------------------------------------- ! USE kinds, ONLY : DP USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau USE atom, ONLY : rgrid USE constants, ONLY : tpi USE cell_base, ONLY : omega, tpiba2 USE ener, ONLY : etxc, vtxc USE uspp_param, ONLY : upf USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : nl, ngm, igtongl, ngl, g, gg, gl USE scf, ONLY : rho, rho_core, rhog_core USE wavefunctions_module, ONLY: psic USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE real(DP):: dyncc(3*nat,nmodes) ! INTEGER:: i,j,na,nb,nta,ntb,ir,ig,nt, nu_i,nu_j,mu_i,mu_j COMPLEX(DP), POINTER:: vxc(:), work1(:), gc(:,:) COMPLEX(DP) :: exc real(DP), ALLOCATABLE:: rhocg(:), dyncc1(:,:,:,:) real(DP) :: exg LOGICAL :: nlcc(ntyp) ! ! dyncc(:,:) = 0.d0 ! IF ( any( upf(1:ntyp)%nlcc ) ) GOTO 10 RETURN 10 CONTINUE ! work1 => psic vxc => aux2 ALLOCATE ( dyncc1( 3,nat,3,nat)) ALLOCATE ( gc ( dfftp%nnr, 3)) ALLOCATE ( rhocg( ngl)) ! CALL v_xc (rho, rho_core, rhog_core, etxc, vtxc, vxc) ! CALL fwfft ( 'Dense', vxc, dfftp ) ! dyncc1(:,:,:,:) = 0.d0 ! temporary nlcc(1:ntyp) = upf(1:ntyp)%nlcc DO na=1,nat nta=ityp(na) IF ( upf(nta)%nlcc ) THEN CALL drhoc (ngl, gl, omega, tpiba2, rgrid(nta)%mesh, rgrid(nta)%r, & rgrid(nta)%rab, upf(nta)%rho_atc, rhocg) DO ig=1,ngm exg = tpi* ( g(1,ig)*tau(1,na) + & g(2,ig)*tau(2,na) + & g(3,ig)*tau(3,na) ) exc = cmplx(cos(exg),-sin(exg),kind=DP)*tpiba2 work1(ig)= rhocg(igtongl(ig))* exc * conjg(vxc(nl(ig))) gc(ig,1) = g(1,ig) * exc * (0.0d0,-1.0d0) gc(ig,2) = g(2,ig) * exc * (0.0d0,-1.0d0) gc(ig,3) = g(3,ig) * exc * (0.0d0,-1.0d0) ENDDO DO i=1,3 DO j=1,3 DO ig=1,ngm dyncc1(i,na,j,na) = dyncc1(i,na,j,na) - & dble(work1(ig)) * g(i,ig) * g(j,ig) ENDDO ENDDO ENDDO DO i=1,3 CALL dvb_cc (nlcc, nt, ngm, dfftp%nnr, & nl,igtongl,rhocg,dmuxc,gc(1,i),aux3,gc(1,i)) ENDDO DO nb=1,nat ntb=ityp(nb) IF ( upf(ntb)%nlcc ) THEN CALL drhoc (ngl, gl, omega, tpiba2, rgrid(ntb)%mesh, & rgrid(ntb)%r, rgrid(ntb)%rab, upf(ntb)%rho_atc,& rhocg) DO ig=1,ngm exg = tpi* ( g(1,ig)*tau(1,nb) + & g(2,ig)*tau(2,nb) + & g(3,ig)*tau(3,nb) ) exc = -cmplx(sin(exg),cos(exg),kind=DP) work1(ig) = exc * rhocg(igtongl(ig)) ENDDO DO i=1,3 DO j=1,3 DO ig=1,ngm dyncc1(i,na,j,nb) = dyncc1(i,na,j,nb) + & dble( work1(ig)*conjg(gc(ig,i)))*g(j,ig) ENDDO ENDDO ENDDO ENDIF ENDDO ENDIF ENDDO ! DEALLOCATE(rhocg) DEALLOCATE(gc) #ifdef __MPI CALL mp_sum( dyncc1, intra_pool_comm ) #endif CALL dscal(3*nat*3*nat,-omega,dyncc1,1) ! ! dyncc1 contains the entire dynamical matrix (core-correction part) ! in cartesian coordinates: transform to generic modes ! DO nu_i=1,nmodes IF ( has_equivalent((nu_i-1)/3+1)==0 ) THEN DO nu_j=1,nmodes DO mu_i=1,3*nat na=(mu_i-1)/3+1 i = mu_i-3*(na-1) DO mu_j=1,3*nat nb=(mu_j-1)/3+1 j = mu_j-3*(nb-1) dyncc(nu_i,nu_j) = dyncc(nu_i,nu_j) + & dyncc1(i,na,j,nb)*u(mu_i,nu_i)*u(mu_j,nu_j) ENDDO ENDDO ENDDO ENDIF ENDDO DEALLOCATE(dyncc1) ! RETURN END SUBROUTINE dynmatcc PHonon/Gamma/dvpsi_kb.f900000644000175000017500000001157012341332530013502 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dvpsi_kb(kpoint,nu) !---------------------------------------------------------------------- ! calculates dVion/dtau * psi and stores it in dvpsi ! USE kinds, ONLY: DP USE constants, ONLY: tpi USE atom, ONLY: rgrid USE becmod, ONLY: calbec USE cell_base, ONLY: omega, tpiba, tpiba2 USE ions_base, ONLY: ntyp => nsp, nat, ityp, tau USE uspp_param, ONLY: upf, nh, nhm USE uspp, ONLY: dvan, nkb, vkb USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY : invfft USE gvect, ONLY : gstart, nl, nlm, ngl, ngm, g, gg, gl, igtongl USE vlocal, ONLY: vloc USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE wavefunctions_module, ONLY: evc, psic USE cgcom ! IMPLICIT NONE INTEGER :: ibnd, ir, ih, jkb, ik, na, nu, ng, mu, nt, kpoint COMPLEX(DP), POINTER:: work(:,:), dvloc(:), dvb_cc(:) COMPLEX(DP) :: exc real(DP), POINTER :: bec1(:,:), bec2(:,:), rhocg(:), dv(:) real(DP) :: gu, gtau LOGICAL :: has_nlcc ! CALL start_clock('dvpsi_kb') ! has_nlcc=.false. rhocg => auxr dv => auxr dvloc => aux2 dvb_cc => aux3 dvloc(:) = (0.d0, 0.d0) dvb_cc(:)= (0.d0, 0.d0) DO na = 1,nat mu = 3*(na-1) IF ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2> 1.0d-12) THEN nt=ityp(na) IF (upf(nt)%nlcc) CALL drhoc (ngl, gl, omega, tpiba2, rgrid(nt)%mesh,& rgrid(nt)%r, rgrid(nt)%rab, upf(nt)%rho_atc,& rhocg ) has_nlcc = has_nlcc .or. upf(nt)%nlcc DO ng = 1,ngm gtau = tpi * ( g(1,ng)*tau(1,na) + & g(2,ng)*tau(2,na) + & g(3,ng)*tau(3,na) ) gu = tpiba*( g(1,ng)*u(mu+1,nu) + & g(2,ng)*u(mu+2,nu) + & g(3,ng)*u(mu+3,nu) ) exc = gu * cmplx(-sin(gtau),-cos(gtau),kind=DP) dvloc (nl(ng))=dvloc (nl(ng)) + vloc(igtongl(ng),nt)*exc IF (upf(nt)%nlcc) & dvb_cc(nl(ng)) = dvb_cc(nl(ng)) + rhocg (igtongl(ng)) * exc ENDDO ENDIF ENDDO DO ng = gstart,ngm dvloc (nlm(ng))=conjg(dvloc(nl(ng))) ENDDO ! ! dVloc/dtau in real space ! CALL invfft ('Dense', dvloc, dfftp) DO ir = 1,dfftp%nnr dv(ir) = dble(dvloc(ir)) ENDDO IF (has_nlcc) THEN DO ng = gstart,ngm dvb_cc (nlm(ng))=conjg(dvb_cc(nl(ng))) ENDDO CALL invfft ('Dense', dvb_cc, dfftp) DO ir = 1,dfftp%nnr dv(ir) = dv(ir) + dble(dvb_cc(ir)) * dmuxc(ir) ENDDO ENDIF ! ! vloc_psi calculates dVloc/dtau*psi(G) ! dvpsi(:,:) = (0.d0, 0.d0) CALL vloc_psi_gamma(npwx, npw, nbnd, evc, dv, dvpsi) ! ! nonlocal (Kleinman-Bylander) contribution. ! jkb=0 DO nt = 1,ntyp ! beware allocations ! ALLOCATE (work( npwx, nh(nt))) ALLOCATE (bec1( nh(nt), nbnd)) ALLOCATE (bec2( nh(nt), nbnd)) DO na = 1,nat IF (ityp(na) == nt .and. nh(nt) > 0) THEN mu =3*(na-1) IF ( u(mu+1,nu)**2+u(mu+2,nu)**2+u(mu+3,nu)**2 > 1.0d-12) THEN ! ! first term: sum_l sum_G' [ i V_l(G) V^*_l(G') (G'*u) psi(G') ! second term: sum_l sum_G' [-i (G*u) V_l(G) V^*_l(G') psi(G') ! DO ih = 1,nh(nt) DO ik = 1,npw work(ik,ih) = vkb(ik,jkb+ih) * cmplx(0.d0,-1.d0,kind=DP) * & (tpiba*( g(1,igk(ik))*u(mu+1,nu) + & g(2,igk(ik))*u(mu+2,nu) + & g(3,igk(ik))*u(mu+3,nu) ) ) ENDDO ENDDO ! CALL calbec ( npw, work, evc, bec1 ) CALL calbec ( npw, vkb(:,jkb+1:jkb+nh(nt)), evc, bec2 ) ! DO ibnd = 1,nbnd DO ih = 1,nh(nt) bec1(ih,ibnd) = dvan(ih,ih,nt) * bec1(ih,ibnd) bec2(ih,ibnd) = dvan(ih,ih,nt) * bec2(ih,ibnd) ENDDO ENDDO ! CALL dgemm ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, vkb(1,jkb+1), & 2*npwx, bec1, max(nh(nt),1), 1.d0, dvpsi, 2*npwx) CALL dgemm ('N', 'N', 2*npw, nbnd, nh(nt), 1.d0, work, & 2*npwx, bec2, max(nh(nt),1), 1.d0, dvpsi, 2*npwx) ENDIF jkb = jkb + nh(nt) ENDIF ENDDO DEALLOCATE(work) DEALLOCATE(bec2) DEALLOCATE(bec1) ENDDO IF (jkb/=nkb) CALL errore('dvpsi_kb','unexpected error',1) ! CALL stop_clock('dvpsi_kb') ! RETURN END SUBROUTINE dvpsi_kb PHonon/Gamma/macro.f900000644000175000017500000000231112341332530012773 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE macro !---------------------------------------------------------------------- ! USE pwcom USE cgcom USE io_files, ONLY : seqopn ! IMPLICIT NONE INTEGER:: kpoint, ipol CHARACTER(len=7) :: filbar LOGICAL :: here ! DO kpoint=1,nks ! NB: this version works only for nks = 1 ! DO ipol=1,3 WRITE(filbar,'("filbar",i1)') ipol iubar=ipol CALL seqopn (iubar,filbar,'unformatted',here) !!! if (.not.here) then ! calculate x * psi (if not already done) dvpsi(:,:) = (0.d0, 0.d0) !!! else ! otherwise restart from x * psi that is present on from file !!! read(iubar) dvpsi !!! end if CALL dvpsi_e(kpoint,ipol) ! write x * psi REWIND(iubar) WRITE(iubar) dvpsi CLOSE(unit=iubar,status='keep') ENDDO ENDDO ! RETURN END SUBROUTINE macro PHonon/Gamma/rhod2vkb.f900000644000175000017500000001506512341332530013425 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE rhod2vkb(dyn0) !---------------------------------------------------------------------- ! ! calculate the electronic term: of the dynamical matrix ! USE kinds, ONLY: dp USE constants, ONLY: tpi USE ions_base, ONLY : nat, tau, ityp, ntyp => nsp USE cell_base, ONLY : tpiba2, tpiba, omega USE lsda_mod, ONLY : current_spin USE gvect, ONLY : ngm, g, igtongl, nl USE wvfct, ONLY: ecutwfc, nbnd, npwx, npw, g2kin, igk USE klist, ONLY : xk, nks, wk USE scf, ONLY : rho USE vlocal, ONLY: vloc USE wavefunctions_module, ONLY: evc, psic USE uspp, ONLY: nkb, vkb, dvan USE uspp_param, ONLY: nh USE becmod, ONLY: calbec USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft ! IMPLICIT NONE real(DP) :: dyn0(3*nat,3*nat) ! INTEGER :: i, ih, ibnd, na, nt, nu_i,nu_j,mu_i,mu_j, ir, ng, jkb, kpoint, & ipol, jpol, ijpol real(DP) :: weight, fac, gtau real(DP), ALLOCATABLE :: dynloc(:,:), dynkb(:,:) COMPLEX(DP), ALLOCATABLE :: dvkb(:,:) real (DP), ALLOCATABLE :: becp(:,:), becp1(:,:,:), becp2(:,:,:) ! CALL start_clock('rhod2vkb') ! ! contribution from local potential ! ALLOCATE ( dynloc( 3*nat, nmodes)) dynloc (:,:) = 0.d0 DO ir = 1,dfftp%nnr psic(ir) = rho%of_r(ir,current_spin) ENDDO CALL fwfft ('Dense', psic, dfftp) DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1)==1 ) GOTO 10 DO na = 1, nat mu_i = 3*(na-1) IF ( u(mu_i+1,nu_i) == 0.0d0 .and. & u(mu_i+2,nu_i) == 0.0d0 .and. & u(mu_i+3,nu_i) == 0.0d0 ) GOTO 11 DO nu_j = 1,nmodes IF ( u(mu_i+1,nu_j) == 0.0d0 .and. & u(mu_i+2,nu_j) == 0.0d0 .and. & u(mu_i+3,nu_j) == 0.0d0 ) GOTO 12 DO ng = 1,ngm gtau = tpi * ( g(1,ng)*tau(1,na) + & g(2,ng)*tau(2,na) + & g(3,ng)*tau(3,na) ) fac = omega * vloc(igtongl(ng),ityp(na)) * tpiba2 * & ( dble(psic(nl(ng)))*cos(gtau) - & aimag(psic(nl(ng)))*sin(gtau) ) dynloc(nu_i,nu_j) = dynloc(nu_i,nu_j) + fac * & ( g(1,ng) * u(mu_i+1,nu_i) + & g(2,ng) * u(mu_i+2,nu_i) + & g(3,ng) * u(mu_i+3,nu_i) ) * & ( g(1,ng) * u(mu_i+1,nu_j) + & g(2,ng) * u(mu_i+2,nu_j) + & g(3,ng) * u(mu_i+3,nu_j) ) ENDDO 12 CONTINUE ENDDO 11 CONTINUE ENDDO 10 CONTINUE ENDDO #define GAMMA #ifdef GAMMA dynloc(:,:) = 2.d0 * dynloc(:,:) #endif #ifdef __MPI CALL mp_sum( dynloc, intra_pool_comm ) #endif ! ! contribution from nonlocal (Kleinman-Bylander) potential ! ALLOCATE (dynkb(3*nat,3*nat)) dynkb=0.d0 ALLOCATE ( dvkb( npwx, nkb)) ALLOCATE ( becp ( nkb, nbnd)) ALLOCATE ( becp1( nkb, nbnd, 3)) ALLOCATE ( becp2( nkb, nbnd, 6)) ! DO kpoint = 1,nks ! the sum has four terms which can be reduced to two (note factor 2 in weight): ! ! sum_G sum_G' sum_j sum_l [ psi_j*(G) V_na,l(G)(-iGu_ipol) V^*_na,l(G')( iG'u_jpol) psi_j(G') ! sum_G sum_G' sum_j sum_l [ psi_j*(G) V_na,l(G) V^*_na,l(G') ( iG'u_ipol)( iG'u_jpol) psi_j(G') ! weight = 2.0d0*wk(kpoint) CALL gk_sort(xk(1,kpoint),ngm,g,ecutwfc/tpiba2,npw,igk,psic) IF (nks>1) CALL davcio(evc,lrwfc,iuwfc,kpoint,-1) ! CALL calbec ( npw, vkb, evc, becp ) ! ! becp(j,n) = sum_G [ V_n*(G) psi_j(G) ] n=(na,l) ! DO ipol = 1, 3 DO jkb = 1, nkb DO i = 1,npw dvkb(i,jkb) = vkb(i,jkb) * cmplx(0.d0,-tpiba,kind=DP) * g(ipol,igk(i)) ENDDO ENDDO ! CALL calbec ( npw, dvkb, evc, becp1(:,:,ipol) ) ! ! becp1(j,n,ipol) = sum_G [ V_n*(G) (iG_ipol) psi_j(G) ] ! ENDDO ijpol=0 DO ipol = 1, 3 DO jpol = ipol, 3 DO jkb = 1, nkb DO i = 1,npw dvkb(i,jkb) = vkb(i,jkb) * tpiba2 * g(ipol,igk(i))* g(jpol,igk(i)) ENDDO ENDDO ! ijpol=ijpol+1 CALL calbec ( npw, dvkb, evc, becp2(:,:,ijpol) ) ! ! becp2(j,n,ijpol) = sum_G [ V_n*(G) (-iG_ipol) (iG_jpol) psi_j(G) ] ! ENDDO ENDDO ! jkb = 0 DO nt = 1, ntyp DO na =1, nat IF (ityp(na)==nt) THEN IF (has_equivalent(na)==1 ) GOTO 20 ijpol = 0 DO ipol = 1, 3 nu_i = 3*(na-1) + ipol DO jpol = ipol, 3 nu_j = 3*(na-1) + jpol ijpol = ijpol + 1 DO ibnd=1,nbnd DO ih=1,nh(nt) dynkb(nu_i,nu_j) = dynkb(nu_i,nu_j) + & (-becp1(jkb+ih,ibnd,ipol)*becp1(jkb+ih,ibnd,jpol) & +becp2(jkb+ih,ibnd,ijpol)*becp(jkb+ih,ibnd) ) & * dvan(ih,ih,nt) * weight ENDDO ENDDO ENDDO DO jpol = 1, ipol-1 nu_j = 3*(na-1) + jpol dynkb(nu_i,nu_j) = dynkb(nu_j,nu_i) ENDDO ENDDO 20 CONTINUE jkb = jkb + nh(nt) ENDIF ENDDO ENDDO ENDDO ! DEALLOCATE ( becp2) DEALLOCATE ( becp1) DEALLOCATE ( becp ) DEALLOCATE ( dvkb) ! dyn0 (:,:) = 0.d0 ! DO nu_i = 1,nmodes IF (has_equivalent( (nu_i-1)/3+1)==0 ) THEN DO nu_j=1,nmodes DO mu_i=1,3*nat DO mu_j=1,3*nat dyn0(nu_i,nu_j) = dyn0(nu_i,nu_j) + & dynkb(mu_i,mu_j)*u(mu_i,nu_i)*u(mu_j,nu_j) ENDDO ENDDO ENDDO DO nu_j=1,nmodes dyn0(nu_i,nu_j) = dyn0(nu_i,nu_j) + dynloc(nu_i,nu_j) ENDDO ENDIF ENDDO DEALLOCATE(dynkb) DEALLOCATE(dynloc) ! CALL stop_clock('rhod2vkb') ! RETURN END SUBROUTINE rhod2vkb PHonon/Gamma/dgradcorr.f900000644000175000017500000002236112341332530013650 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------- SUBROUTINE dgradcor1 (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & drho, drhoc, nrxx, nspin, nl, nlm, ngm, g, alat, omega, dvxc) ! =================== !-------------------------------------------------------------------- ! ADD Gradient Correction contibution to screening potential ! phonon calculation, half G-vectors USE kinds, ONLY : DP IMPLICIT NONE ! INTEGER :: nrxx, ngm, nspin, nl (ngm), nlm(ngm) real(DP) :: rho (nrxx, nspin), grho (3, nrxx, nspin), & dvxc_rr(nrxx, nspin, nspin), dvxc_sr (nrxx, nspin, nspin), & dvxc_ss (nrxx,nspin, nspin), dvxc_s (nrxx, nspin, nspin),& drho (nrxx,nspin), g (3, ngm), alat, omega COMPLEX(DP) :: drhoc(nrxx, nspin), dvxc (nrxx, nspin) INTEGER :: k, ipol, is, js, ks, ls real(DP) :: epsr, epsg, grho2 COMPLEX(DP) :: s1 COMPLEX(DP) :: a (2, 2, 2), b (2, 2, 2, 2), c (2, 2, 2), & ps (2, 2), ps1 (3, 2, 2), ps2 (3, 2, 2, 2) real(DP), ALLOCATABLE :: gdrho (:,:,:) COMPLEX(DP), ALLOCATABLE :: h (:,:,:), dh (:) PARAMETER (epsr = 1.0d-6, epsg = 1.0d-10) ALLOCATE (gdrho( 3, nrxx , nspin)) ALLOCATE (h( 3, nrxx , nspin)) ALLOCATE (dh( nrxx)) h (:,:,:) = (0.d0, 0.d0) DO is = 1, nspin CALL gradient1 (nrxx, drhoc(1, is), ngm, g, nl, nlm, alat, gdrho (1, 1, is) ) ENDDO DO k = 1, nrxx grho2 = grho(1, k, 1)**2 + grho(2, k, 1)**2 + grho(3, k, 1)**2 IF (nspin==1) THEN ! ! LDA case ! IF (abs (rho (k, 1) ) >epsr.and.grho2>epsg) THEN s1 = grho (1, k, 1) * gdrho (1, k, 1) + & grho (2, k, 1) * gdrho (2, k, 1) + & grho (3, k, 1) * gdrho (3, k, 1) ! ! linear variation of the first term ! dvxc (k, 1) = dvxc (k, 1) + dvxc_rr (k, 1, 1) * drho (k, 1) & + dvxc_sr (k, 1, 1) * s1 DO ipol = 1, 3 h (ipol, k, 1) = (dvxc_sr(k, 1, 1) * drho(k, 1) + & dvxc_ss(k, 1, 1) * s1 )*grho(ipol, k, 1) + & dvxc_s (k, 1, 1) * gdrho (ipol, k, 1) ENDDO ELSE DO ipol = 1, 3 h (ipol, k, 1) = (0.d0, 0.d0) ENDDO ENDIF ELSE ! ! LSDA case ! ps (:,:) = (0.d0, 0.d0) DO is = 1, nspin DO js = 1, nspin DO ipol = 1, 3 ps1(ipol, is, js) = drho (k, is) * grho (ipol, k, js) ps(is, js) = ps(is, js) + grho(ipol,k,is)*gdrho(ipol,k,js) ENDDO DO ks = 1, nspin IF (is==js.and.js==ks) THEN a (is, js, ks) = dvxc_sr (k, is, is) c (is, js, ks) = dvxc_sr (k, is, is) ELSE IF (is==1) THEN a (is, js, ks) = dvxc_sr (k, 1, 2) ELSE a (is, js, ks) = dvxc_sr (k, 2, 1) ENDIF IF (js==1) THEN c (is, js, ks) = dvxc_sr (k, 1, 2) ELSE c (is, js, ks) = dvxc_sr (k, 2, 1) ENDIF ENDIF DO ipol = 1, 3 ps2 (ipol, is, js, ks) = ps (is, js) * grho (ipol, k, ks) ENDDO DO ls = 1, nspin IF (is==js.and.js==ks.and.ks==ls) THEN b (is, js, ks, ls) = dvxc_ss (k, is, is) ELSE IF (is==1) THEN b (is, js, ks, ls) = dvxc_ss (k, 1, 2) ELSE b (is, js, ks, ls) = dvxc_ss (k, 2, 1) ENDIF ENDIF ENDDO ENDDO ENDDO ENDDO DO is = 1, nspin DO js = 1, nspin dvxc (k, is) = dvxc (k, is) + dvxc_rr (k, is, js) * drho (k, & js) DO ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & dvxc_s (k, is, js) * gdrho(ipol, k, js) ENDDO DO ks = 1, nspin dvxc (k, is) = dvxc (k, is) + a (is, js, ks) * ps (js, ks) DO ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & c (is, js, ks) * ps1 (ipol, js, ks) ENDDO DO ls = 1, nspin DO ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & b (is, js, ks, ls) * ps2 (ipol, js, ks, ls) ENDDO ENDDO ENDDO ENDDO ENDDO ENDIF ENDDO ! linear variation of the second term DO is = 1, nspin CALL grad_dot1 (nrxx, h (1, 1, is), ngm, g, nl, nlm, alat, dh) DO k = 1, nrxx dvxc (k, is) = dvxc (k, is) - dh (k) ENDDO ENDDO DEALLOCATE (dh) DEALLOCATE (h) DEALLOCATE (gdrho) RETURN END SUBROUTINE dgradcor1 ! !-------------------------------------------------------------------- SUBROUTINE gradient1( nrxx, a, ngm, g, nl, nlm, alat, ga) !-------------------------------------------------------------------- ! Calculates ga = \grad a in R-space (a is G-space) USE kinds, ONLY : DP USE constants, ONLY : tpi USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft ! IMPLICIT NONE INTEGER :: nrxx, ngm, nl (ngm), nlm(ngm) COMPLEX(DP) :: a (nrxx) real(DP) :: ga (3, nrxx), g (3, ngm), alat INTEGER :: n, ipol real(DP) :: tpiba COMPLEX(DP), ALLOCATABLE :: gaux (:) ALLOCATE (gaux( nrxx)) tpiba = tpi / alat ! a(G) multiply by i(q+G) to get (\grad_ipol a)(q+G) ... ! do ipol = 1, 3 ! x, y ipol=1 DO n = 1, nrxx gaux (n) = (0.d0, 0.d0) ENDDO DO n = 1, ngm gaux(nl (n)) = cmplx(0.d0, g(ipol , n),kind=DP)* a (nl(n)) - & g(ipol+1, n) * a (nl(n)) gaux(nlm(n)) = cmplx(0.d0, - g(ipol , n),kind=DP)* conjg(a (nl(n))) + & g(ipol+1, n) * conjg(a (nl(n))) ENDDO ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', gaux, dfftp ) ! ...and add the factor 2\pi/a missing in the definition of q+G DO n = 1, nrxx ga (ipol , n) = dble(gaux (n)) * tpiba ga (ipol+1, n) = aimag(gaux (n)) * tpiba ENDDO ! z ipol=3 DO n = 1, nrxx gaux (n) = (0.d0, 0.d0) ENDDO DO n = 1, ngm gaux(nl (n)) = cmplx(0.d0, g(ipol, n),kind=DP) * a (nl(n)) gaux(nlm(n)) = conjg(gaux(nl(n))) ENDDO ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', gaux, dfftp ) ! ...and add the factor 2\pi/a missing in the definition of q+G DO n = 1, nrxx ga (ipol, n) = dble(gaux (n)) * tpiba ENDDO ! enddo DEALLOCATE (gaux) RETURN END SUBROUTINE gradient1 !-------------------------------------------------------------------- SUBROUTINE grad_dot1 ( nrxx, a, ngm, g, nl, nlm, alat, da) !-------------------------------------------------------------------- ! Calculates da = \sum_i \grad_i a_i in R-space USE kinds, ONLY : DP USE constants, ONLY : tpi USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft IMPLICIT NONE INTEGER :: nrxx, ngm, nl (ngm), nlm(ngm) COMPLEX(DP) :: a (3, nrxx), da (nrxx) real(DP) :: g (3, ngm), alat INTEGER :: n, ipol real(DP) :: tpiba COMPLEX(DP), ALLOCATABLE :: aux (:) COMPLEX(DP) :: fp, fm, aux1, aux2 ALLOCATE (aux ( nrxx)) tpiba = tpi / alat DO n = 1, nrxx da(n) = (0.d0, 0.d0) ENDDO !!! do ipol = 1, 3 ! x, y ipol=1 ! copy a(ipol,r) to a complex array... DO n = 1, nrxx aux (n) = cmplx( dble(a(ipol, n)), dble(a(ipol+1, n)),kind=DP) ENDDO ! bring a(ipol,r) to G-space, a(G) ... CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... DO n = 1, ngm fp = (aux(nl (n)) + aux (nlm(n)))*0.5d0 fm = (aux(nl (n)) - aux (nlm(n)))*0.5d0 aux1 = cmplx( dble(fp), aimag(fm),kind=DP) aux2 = cmplx(aimag(fp),- dble(fm),kind=DP) da (nl(n)) = da (nl(n)) + cmplx(0.d0, g(ipol , n),kind=DP) * aux1 + & cmplx(0.d0, g(ipol+1, n),kind=DP) * aux2 ENDDO ! z ipol=3 ! copy a(ipol,r) to a complex array... DO n = 1, nrxx aux (n) = a(ipol, n) ENDDO ! bring a(ipol,r) to G-space, a(G) ... CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... DO n = 1, ngm da (nl(n)) = da (nl(n)) + cmplx(0.d0, g(ipol, n),kind=DP) * aux(nl(n)) ENDDO !!! enddo DO n = 1, ngm da(nlm(n)) = conjg(da(nl(n))) ENDDO ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', da, dfftp ) ! ...add the factor 2\pi/a missing in the definition of q+G and sum DO n = 1, nrxx da (n) = da (n) * tpiba ENDDO DEALLOCATE (aux) RETURN END SUBROUTINE grad_dot1 PHonon/Gamma/solve_e.f900000644000175000017500000000640112341332530013332 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE solve_e !----------------------------------------------------------------------- ! USE io_global, ONLY : stdout USE pwcom USE uspp, ONLY: nkb USE wavefunctions_module, ONLY: evc USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type USE cgcom USE io_files, ONLY : seqopn ! IMPLICIT NONE ! INTEGER :: ipol, nrec, i, ibnd, jbnd, info, iter, kpoint real(DP), ALLOCATABLE ::diag(:) COMPLEX(DP), ALLOCATABLE :: gr(:,:), h(:,:), work(:,:) real(DP), ALLOCATABLE :: overlap(:,:) LOGICAL :: orthonormal, precondition,startwith0,here CHARACTER(len=7) :: fildwf, filbar EXTERNAL A_h ! CALL start_clock('solve_e') ! CALL allocate_bec_type ( nkb, nbnd, becp) ALLOCATE ( diag( npwx) ) ALLOCATE ( overlap( nbnd, nbnd) ) ALLOCATE ( work( npwx, nbnd) ) ALLOCATE ( gr ( npwx, nbnd) ) ALLOCATE ( h ( npwx, nbnd) ) ! kpoint = 1 DO i = 1,npw g2kin(i) = ( (xk(1,kpoint)+g(1,igk(i)))**2 + & (xk(2,kpoint)+g(2,igk(i)))**2 + & (xk(3,kpoint)+g(3,igk(i)))**2 ) * tpiba2 ENDDO ! orthonormal = .false. precondition= .true. ! IF (precondition) THEN DO i = 1,npw diag(i) = 1.0d0/max(1.d0,g2kin(i)) ENDDO CALL zvscal(npw,npwx,nbnd,diag,evc,work) CALL calbec (npw, work, evc, overlap) CALL DPOTRF('U',nbnd,overlap,nbnd,info) IF (info/=0) CALL errore('solve_e','cannot factorize',info) ENDIF ! WRITE( stdout,'(/" *** Starting Conjugate Gradient minimization", & & 9x,"***")') nrec=0 ! DO ipol = 1,3 ! read |b> = dV/dtau*psi iubar=ipol WRITE(filbar,'("filbar",i1)') ipol CALL seqopn (iubar,filbar,'unformatted',here) IF (.not.here) CALL errore('solve_e','file '//filbar// & & 'mysteriously vanished',ipol) READ (iubar) dvpsi CLOSE(unit=iubar,status='keep') ! iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',here) !!! if (.not.here) then ! calculate Delta*psi (if not already done) dpsi(:,:) = (0.d0, 0.d0) startwith0= .true. !!! else ! otherwise restart from Delta*psi that is found on file !!! read(iudwf) dpsi !!! end if CALL cgsolve (A_h,npw,evc,npwx,nbnd,overlap,nbnd, & orthonormal,precondition,diag, & startwith0,et(1,kpoint),dvpsi,gr,h, & dvpsi,work,niter_ph,tr2_ph,iter,dpsi) ! write Delta*psi for an electric field REWIND (iudwf) WRITE (iudwf) dpsi CLOSE(unit=iudwf) ! WRITE( stdout,'(" *** pol. # ",i3," : ",i3," iterations")') & & ipol, iter ENDDO ! DEALLOCATE(h) DEALLOCATE(gr) DEALLOCATE(overlap) DEALLOCATE(work) DEALLOCATE(diag) CALL deallocate_bec_type (becp) ! CALL stop_clock('solve_e') ! RETURN END SUBROUTINE solve_e PHonon/Gamma/dvpsi_e.f900000644000175000017500000001052112341332530013325 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dvpsi_e(kpoint,ipol) !---------------------------------------------------------------------- ! ! Calculates x * psi_k for each k-points and for the 3 polarizations ! Requires on input: vkb, evc, igk ! USE ions_base, ONLY : ntyp => nsp, nat, ityp USE kinds, ONLY: DP USE pwcom USE uspp, ONLY: nkb, vkb, dvan USE uspp_param, ONLY: nh USE wavefunctions_module, ONLY: evc USE becmod, ONLY: bec_type, becp, calbec, allocate_bec_type, deallocate_bec_type USE cgcom ! IMPLICIT NONE INTEGER :: kpoint, ipol INTEGER :: i,l, na,nt, ibnd,jbnd, info, ih,jkb, iter real(DP) :: upol(3,3) real(DP), ALLOCATABLE :: gk(:,:), q(:), overlap(:,:), & becp_(:,:), dbec(:,:), dbec_(:,:) COMPLEX(DP), ALLOCATABLE :: dvkb(:,:), dvkb1(:,:), work(:,:), & & gr(:,:), h(:,:) LOGICAL:: precondition, orthonormal,startwith0 EXTERNAL H_h data upol /1.0d0,0.0d0,0.0d0, 0.0d0,1.0d0,0.0d0, 0.0d0,0.0d0,1.0d0/ ! CALL start_clock('dvpsi_e') ! ! becp contains - used in H_h ! CALL allocate_bec_type ( nkb, nbnd, becp ) ALLOCATE ( gk ( 3, npwx) ) ALLOCATE ( dvkb ( npwx, nkb) ) ALLOCATE ( dvkb1( npwx, nkb) ) ALLOCATE ( becp_(nkb,nbnd), dbec ( nkb, nbnd), dbec_(nkb, nbnd) ) ! DO i = 1,npw gk(1,i) = (xk(1,kpoint)+g(1,igk(i)))*tpiba gk(2,i) = (xk(2,kpoint)+g(2,igk(i)))*tpiba gk(3,i) = (xk(3,kpoint)+g(3,igk(i)))*tpiba g2kin(i)= gk(1,i)**2 + gk(2,i)**2 + gk(3,i)**2 ENDDO ! ! this is the kinetic contribution to [H,x]: -2i (k+G)_ipol * psi ! DO ibnd = 1,nbnd DO i = 1,npw dpsi(i,ibnd) = gk(ipol,i)*(0.0d0,-2.0d0) * evc(i,ibnd) ENDDO ENDDO ! DO i = 1,npw IF (g2kin(i)>1.0d-10) THEN gk(1,i) = gk(1,i)/sqrt(g2kin(i)) gk(2,i) = gk(2,i)/sqrt(g2kin(i)) gk(3,i) = gk(3,i)/sqrt(g2kin(i)) ENDIF ENDDO ! ! and these are the contributions from nonlocal pseudopotentials ! ( upol(3,3) are the three unit vectors along x,y,z) ! CALL gen_us_dj(kpoint,dvkb) CALL gen_us_dy(kpoint,upol(1,ipol),dvkb1) ! DO jkb = 1, nkb DO i = 1,npw dvkb(i,jkb) =(0.d0,-1.d0)*(dvkb1(i,jkb) + dvkb(i,jkb)*gk(ipol,i)) ENDDO ENDDO ! CALL calbec ( npw, vkb, evc, becp ) CALL calbec ( npw, dvkb, evc, dbec ) ! jkb = 0 DO nt=1, ntyp DO na = 1,nat IF (nt==ityp(na)) THEN DO ih=1,nh(nt) jkb=jkb+1 DO ibnd = 1,nbnd dbec_(jkb,ibnd) = dbec(jkb,ibnd)*dvan(ih,ih,nt) becp_(jkb,ibnd) =becp%r(jkb,ibnd)*dvan(ih,ih,nt) ENDDO ENDDO ENDIF ENDDO ENDDO ! IF (jkb/=nkb) CALL errore('dvpsi_e','unexpected error',1) ! CALL dgemm ('N', 'N', 2*npw, nbnd, nkb,-1.d0, vkb, & 2*npwx, dbec_, nkb, 1.d0, dpsi, 2*npwx) CALL dgemm ('N', 'N', 2*npw, nbnd, nkb, 1.d0,dvkb, & 2*npwx, becp_, nkb, 1.d0, dpsi, 2*npwx) ! DEALLOCATE(dbec, dbec_, becp_) DEALLOCATE(dvkb1) DEALLOCATE(dvkb) DEALLOCATE(gk) ! ! dpsi contains now [H,x] psi_v for the three cartesian polarizations. ! Now solve the linear systems (H-e_v)*(x*psi_v) = [H,x]*psi_v ! ALLOCATE ( overlap( nbnd, nbnd)) ALLOCATE ( work( npwx, nbnd)) ALLOCATE ( gr( npwx, nbnd)) ALLOCATE ( h ( npwx, nbnd)) ALLOCATE ( q ( npwx)) ! orthonormal = .false. precondition= .true. ! IF (precondition) THEN DO i = 1,npw q(i) = 1.0d0/max(1.d0,g2kin(i)) ENDDO CALL zvscal(npw,npwx,nbnd,q,evc,work) CALL calbec ( npw, work, evc, overlap ) CALL DPOTRF('U',nbnd,overlap,nbnd,info) IF (info/=0) CALL errore('solve_ph','cannot factorize',info) ENDIF ! startwith0= .true. dvpsi(:,:) = (0.d0, 0.d0) ! CALL cgsolve (H_h,npw,evc,npwx,nbnd,overlap,nbnd, & orthonormal,precondition,q,startwith0,et(1,kpoint),& dpsi,gr,h,dpsi,work,niter_ph,tr2_ph,iter,dvpsi) ! DEALLOCATE(q) DEALLOCATE(h) DEALLOCATE(gr) DEALLOCATE(work) DEALLOCATE(overlap) CALL deallocate_bec_type ( becp ) ! CALL stop_clock('dvpsi_e') ! RETURN END SUBROUTINE dvpsi_e PHonon/Gamma/h_h.f900000644000175000017500000000303212341332530012431 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE H_h(e,h,Ah) !----------------------------------------------------------------------- ! USE kinds, ONLY: DP USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk USE gvect, ONLY : gstart USE uspp, ONLY : vkb, nkb USE lsda_mod, ONLY : current_spin USE scf, ONLY : vrs USE becmod, ONLY: bec_type, becp, calbec USE cgcom ! IMPLICIT NONE ! real(DP):: e(nbnd) COMPLEX(DP):: h(npwx,nbnd), Ah(npwx,nbnd) ! INTEGER:: j,ibnd ! CALL start_clock('h_h') ! ! [(k+G)^2 - e ]psi DO ibnd = 1,nbnd ! set to zero the imaginary part of h at G=0 ! needed for numerical stability IF (gstart==2) h(1,ibnd) = cmplx( dble(h(1,ibnd)),0.d0,kind=DP) DO j = 1,npw ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd) ENDDO ENDDO ! V_Loc psi CALL vloc_psi_gamma(npwx, npw, nbnd, h, vrs(1,current_spin), ah) ! V_NL psi CALL calbec ( npw, vkb, h, becp ) IF (nkb > 0) CALL add_vuspsi (npwx, npw, nbnd, ah) ! set to zero the imaginary part of ah at G=0 ! needed for numerical stability IF (gstart==2) THEN DO ibnd = 1, nbnd ah(1,ibnd) = cmplx( dble(ah(1,ibnd)),0.d0,kind=DP) ENDDO ENDIF ! CALL stop_clock('h_h') ! RETURN END SUBROUTINE H_h PHonon/Gamma/zvscal.f900000644000175000017500000000103612341332530013177 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! SUBROUTINE zvscal(n,lda,m,v,zin,zout) IMPLICIT NONE INTEGER :: n, lda, m real(8) :: v(n), zin(2,lda,m), zout(2,lda,m) INTEGER :: i,j ! DO j = 1,m DO i = 1,n zout(1,i,j) = zin(1,i,j)*v(i) zout(2,i,j) = zin(2,i,j)*v(i) ENDDO ENDDO ! RETURN END SUBROUTINE zvscal PHonon/Gamma/pw_dot.f900000644000175000017500000000214612341332530013174 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE pw_dot(sum_over_nodes,n,m,a,lda,b,ldb,c) !----------------------------------------------------------------------- ! ! calculate m dot products c_i = real( a^*_ij b_ji ) ! using half G vectors or half PWs ! USE kinds, ONLY: DP USE gvect, ONLY: gstart USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE ! input INTEGER :: n, m, lda, ldb CHARACTER(len=1) sum_over_nodes COMPLEX(DP) :: a(lda,m), b(ldb,m) ! output real(DP) :: c(m) ! local INTEGER i real(DP), EXTERNAL :: ddot ! DO i= 1,m c(i) = 2.d0*ddot(2*n,a(1,i),1,b(1,i),1) IF (gstart==2) c(i) = c(i) - dble(a(1,i))*dble(b(1,i)) ENDDO #ifdef __MPI IF (sum_over_nodes=='y'.or.sum_over_nodes=='Y') CALL mp_sum( c, intra_pool_comm ) #endif RETURN END SUBROUTINE pw_dot PHonon/Gamma/phcg.f900000644000175000017500000005650712341332530012633 0ustar mbamba! ! Copyright (C) 2003-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- PROGRAM phcg !----------------------------------------------------------------------- ! USE pwcom USE cgcom USE ions_base, ONLY : nat, tau USE io_global, ONLY : ionode USE io_files, ONLY : seqopn USE check_stop, ONLY : check_stop_init USE mp_global, ONLY: mp_startup, mp_global_end USE environment, ONLY: environment_start IMPLICIT NONE REAL(DP), ALLOCATABLE :: dchi_dtau(:,:,:,:), dynout(:,:) REAL(DP), ALLOCATABLE :: w2(:) CHARACTER(len=9) :: cdate, ctime, code = 'PHCG' LOGICAL :: exst INTEGER :: i ! CALL check_stop_init () ! ! Initialize MPI, clocks, print initial messages ! #ifdef __MPI CALL mp_startup ( ) #endif CALL environment_start ( code ) ! CALL cg_readin ! CALL cg_setup ! ! calculate eps0, zstar, dynamical matrix for the unperturbed system ! ALLOCATE ( dynout(3*nat,3*nat)) ALLOCATE ( zstar( 3, 3, nat)) ALLOCATE ( w2( 3*nat)) ! CALL cg_eps0dyn(w2,dynout) ! IF (raman) THEN IF (first==1.and.last==nmodes) THEN ! ! calculate dX/dtau (X=polarizability) with finite differences ! ALLOCATE ( dchi_dtau( 3, 3, 3, nat)) CALL cg_dchi(dchi_dtau) ! ! calculate nonresonant raman intensities for all modes ! IF (trans) CALL raman_cs(dynout,dchi_dtau) ELSE ! ! calculate nonresonant raman intensities for selected modes ! CALL raman_cs2(w2,dynout) ENDIF ENDIF ! CALL stop_clock('PHCG') CALL print_clock(' ') ! ! close and delete temporary files, stop ! IF (epsil .and. ionode) THEN iubar=1 CALL seqopn (iubar,'filbar1','unformatted',exst) CLOSE(unit=iubar,status='delete') CALL seqopn (iubar,'filbar2','unformatted',exst) CLOSE(unit=iubar,status='delete') CALL seqopn (iubar,'filbar3','unformatted',exst) CLOSE(unit=iubar,status='delete') iudwf=10 CALL seqopn (iudwf,'fildwx1','unformatted',exst) CLOSE(unit=iudwf,status='delete') CALL seqopn (iudwf,'fildwx2','unformatted',exst) CLOSE(unit=iudwf,status='delete') CALL seqopn (iudwf,'fildwx3','unformatted',exst) CLOSE(unit=iudwf,status='delete') ENDIF ! CALL mp_global_end () STOP ! 9000 FORMAT (/5x,'Program ',a12,' starts ...',/5x, & & 'Today is ',a9,' at ',a9) END PROGRAM phcg ! !----------------------------------------------------------------------- SUBROUTINE cg_dchi(dchi_dtau) !----------------------------------------------------------------------- ! ! calculate dX/dtau with finite differences ! USE constants, ONLY : bohr_radius_angs USE ions_base, ONLY : nat, tau USE io_global, ONLY : stdout, ionode, ionode_id USE io_files, ONLY : iunres, seqopn USE mp_world, ONLY : world_comm USE mp, ONLY : mp_bcast USE cell_base, ONLY : omega, alat USE constants, ONLY : fpi USE cgcom IMPLICIT NONE REAL(DP) :: dchi_dtau(3,3,3,nat) ! REAL(DP) :: delta4(4), coeff4(4), delta2(2), coeff2(2), & delta, coeff, convfact INTEGER iudyn, nd, na, ipol, nd_, na_, ipol_, jpol, kpol LOGICAL :: exst DATA delta2/-1.d0, 1.d0/, coeff2/-0.5d0, 0.5d0/ DATA delta4/-2.d0, -1.d0, 1.d0, 2.d0/ DATA coeff4/ 0.08333333333333d0,-0.66666666666666d0, & & 0.66666666666667d0,-0.08333333333337d0 / ! CALL start_clock('cg_dchi') ! ! Read partial results (if any) ! na_ =1 ipol_=1 nd_ =1 dchi_dtau(:,:,:,:) = 0.d0 IF (recover) THEN IF (ionode) CALL seqopn( iunres, 'restart_d', 'FORMATTED', exst ) CALL mp_bcast(exst,ionode_id,world_comm) IF ( .not. exst) GOTO 1 IF (ionode) THEN READ(iunres,*,err=1,END=1) na_,ipol_,nd_ READ(iunres,*,err=1,END=1) dchi_dtau CLOSE(unit=iunres) END IF CALL mp_bcast(na_,ionode_id,world_comm) CALL mp_bcast(ipol_,ionode_id,world_comm) CALL mp_bcast(nd,ionode_id,world_comm) CALL mp_bcast(dchi_dtau,ionode_id,world_comm) IF (na_<=nat) THEN WRITE( stdout,'(5x,"Restarting from atom ",i2,", pol ",i1, & & ", nd=",i1)') na_,ipol_,nd_ ELSE WRITE( stdout,'(5x,"Reading saved data")') ENDIF CLOSE(unit=iunres) GOTO 2 1 WRITE( stdout,'(/5x,"Restart failed, starting new calculation")') CLOSE(unit=iunres, status='delete' ) ELSE WRITE( stdout,'(5x,"Starting calculation of Raman coefficients")') ENDIF ! 2 CONTINUE ! convfact = bohr_radius_angs**2 ! DO na=na_,nat DO ipol=1,3 IF (na==na_.and.ipol 1.d-30 ) dmuxc(i)= dmxc( rhotot) IF ( rhotot<-1.d-30 ) dmuxc(i)=-dmxc(-rhotot) ENDDO ! ! re-initialize data needed for gradient corrections ! CALL cg_setupdgc ! ! calculate linear response to macroscopic fields ! CALL macro ! CALL solve_e ! CALL dielec(.false.) ! CALL output_tau (.false., .false.) ! DO i=1,3 DO j=1,3 IF (i == j) THEN chi(i,j) = (epsilon0(i,j)-1.0_dp)*3.0_dp*omega/fpi & /(epsilon0(i,j)+2.0_dp) ELSE chi(i,j) = epsilon0(i,j)*omega/fpi ENDIF ENDDO ENDDO ! WRITE(stdout,'(/5x,"dielectric constant",20x,"polarizability (A^3)")') WRITE(stdout,'(3f10.6,5x,3e14.6)') ( (epsilon0(i,j), j=1,3), & (chi(i,j),j=1,3), i=1,3) WRITE(stdout,*) ! END SUBROUTINE cg_neweps ! !----------------------------------------------------------------------- SUBROUTINE newscf !----------------------------------------------------------------------- ! USE basis, ONLY: starting_wfc USE cellmd,ONLY: lmovecell USE gvecs, ONLY: doublegrid USE wvfct, ONLY: btype USE klist, ONLY: nkstot USE wvfct, ONLY: nbnd, nbndx, qcutz USE noncollin_module, ONLY: report USE symm_base, ONLY : nsym USE io_files, ONLY : iunigk, iunwfc, input_drho, output_drho USE ldaU, ONLY : lda_plus_u USE control_flags, ONLY : restart, io_level, lscf, istep, iprint, & pot_order, wfc_order, david, max_cg_iter, & isolve, tr2, ethr, mixing_beta, nmix, niter ! IMPLICIT NONE INTEGER :: iter ! CALL start_clock('PWSCF') ! ! set all kind of stuff needed by self-consistent (re-)calculation ! ! dft='Same as Before' restart =.false. io_level = 0 lscf=.true. lda_plus_u=.false. doublegrid=.false. lmovecell=.false. qcutz=0.0d0 istep=1 iprint=10000 pot_order=0 wfc_order=0 input_drho=' ' output_drho=' ' starting_wfc='file' report=1 if ( .not. allocated (btype) ) then allocate( btype( nbnd, nkstot ) ) btype(:,:) = 1 end if ! ! since we use only Gamma we don't need symmetries ! nsym=1 ! ! these must be tuned for fast convergence ! david = 4 nbndx = max (nbndx, david*nbnd) max_cg_iter=20 isolve=0 tr2 =1.d-8 ethr=1.d-8 mixing_beta=0.7d0 nmix=4 niter=50 ! CALL openfil ! CALL hinit1 CALL electrons ( ) ! CLOSE(unit=iunwfc, status='keep') CLOSE(unit=iunigk, status='delete') ! CALL stop_clock('PWSCF') ! RETURN END SUBROUTINE newscf ! !----------------------------------------------------------------------- SUBROUTINE raman_cs(dynout,dchi_dtau) !----------------------------------------------------------------------- ! ! calculate Raman cross section ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry USE ions_base, ONLY : nat USE io_global, ONLY : stdout ! REAL(DP) :: dynout(3*nat,3*nat), dchi_dtau(3,3,3,nat) ! INTEGER :: nu, na, ipol, jpol, lpol REAL(DP), ALLOCATABLE :: raman_activity(:,:,:) ! ALLOCATE ( raman_activity( 3, 3, nmodes)) WRITE( stdout,'(/5x, "Raman tensor for mode nu : dX_{alpha,beta}/d nu"/)') DO nu=1,nmodes ! DO jpol=1,3 DO ipol=1,3 raman_activity(ipol,jpol,nu) = 0.0d0 DO na=1,nat DO lpol=1,3 raman_activity(ipol,jpol,nu) = raman_activity(ipol,jpol,nu) +& dchi_dtau(ipol,jpol,lpol,na) * dynout((na-1)*3+lpol,nu) ENDDO ENDDO ENDDO ENDDO ! ! conversion factor from (Ry au for mass)^(-1) to amu(-1) ! WRITE( stdout,'(i5,3x,3e14.6,2(/8x,3e14.6))') & nu,( ( raman_activity(ipol,jpol,nu)*amu_ry,jpol=1,3), ipol=1,3) ENDDO DEALLOCATE(raman_activity) ! RETURN END SUBROUTINE raman_cs ! !----------------------------------------------------------------------- SUBROUTINE raman_cs2(w2,dynout) !----------------------------------------------------------------------- ! ! calculate d X/d u (u=phonon mode) with finite differences ! USE constants, ONLY : bohr_radius_angs, ry_to_thz, ry_to_cmm1, amu_ry,& fpi USE ions_base, ONLY : nat, tau USE io_global, ONLY : stdout, ionode USE io_files, ONLY : iunres, seqopn USE cell_base, ONLY : omega, alat USE cgcom ! IMPLICIT NONE ! REAL(DP) :: dynout(3*nat,3*nat), w2(3*nat) ! REAL(DP), ALLOCATABLE :: raman_activity(:,:,:), infrared(:) REAL(DP) :: delta4(4), coeff4(4), delta2(2), coeff2(2), & delta, norm, coeff, convfact LOGICAL :: exst INTEGER iudyn, nd, nu, nd_, nu_, na, ipol, jpol DATA delta2/-1.d0, 1.d0/, coeff2/-0.5d0, 0.5d0/ DATA delta4/-2.d0, -1.d0, 1.d0, 2.d0/ DATA coeff4/ 0.08333333333333d0,-0.66666666666666d0, & & 0.66666666666667d0,-0.08333333333337d0 / REAL(8):: polar(3), freq, cmfac, irfac REAL(8):: alpha, beta2 ! CALL start_clock('raman_cs2') ! ! Read partial results (if any) ! ALLOCATE ( raman_activity( 3, 3, last-first+1)) nu_=1 nd_=1 raman_activity(:,:,:) = 0.d0 IF (recover) THEN CALL seqopn( iunres, 'restart_d', 'FORMATTED', exst ) IF (.not. exst) GOTO 1 READ(iunres,*,err=1,END=1) nu_,nd_ READ(iunres,*,err=1,END=1) raman_activity CLOSE(unit=iunres) IF (nu_<=last) THEN WRITE( stdout,'(5x,"Restarting from mode ",i3,", nd=",i1)') & nu_,nd_ ELSE WRITE( stdout,'(5x,"Reading saved data")') ENDIF CLOSE(unit=iunres) GOTO 2 1 WRITE( stdout,'(/5x,"Restart failed, starting new calculation")') CLOSE(unit=iunres) ELSE WRITE( stdout,'(5x,"Starting calculation of Raman coeficients")') ENDIF ! 2 CONTINUE ! ! conversion factor from bohr^2*(Ry au for mass)^(-1/2) to A^2 amu(-1/2) ! convfact = bohr_radius_angs**2*sqrt(amu_ry) ! DO nu=first,last IF (nu=1 ! we want to add a normalized eigendisplacement instead: =1 ! norm = 0 DO na=1,nat DO ipol=1,3 norm = norm + dynout(3*(na-1)+ipol,nu)**2 ENDDO ENDDO norm = sqrt(norm) ! DO nd=1,nderiv ! ! Skip results from previous run (if any) ! IF (nu==nu_.and.nd=1 ! DO ipol=1,3 DO jpol=1,3 raman_activity(ipol,jpol,nu-first+1) = & raman_activity(ipol,jpol,nu-first+1) + & epsilon0(ipol,jpol)*coeff/deltatau * norm * & omega/fpi * convfact ENDDO ENDDO ! ! Save partial results ! ! parallel case: write only once ! ! IF ( ionode ) THEN ! CALL seqopn( iunres, 'restart_d', 'FORMATTED', exst ) IF (nd/=nderiv) THEN WRITE(iunres,*) nu,nd+1 ELSE WRITE(iunres,*) nu+1,1 ENDIF WRITE(iunres,*) raman_activity CLOSE(unit=iunres) ! ENDIF 12 CONTINUE ENDDO 11 CONTINUE ENDDO ! WRITE( stdout,'(/5x, "Raman tensor dX_{alpha,beta}/dQ_nu (A^2/amu^1/2)"/)') DO nu=first,last WRITE( stdout,'(i5,3x,3e14.6,2(/8x,3e14.6))') & nu,( ( raman_activity(ipol,jpol,nu-first+1),jpol=1,3), ipol=1,3) ENDDO ! ! derivatives of epsilon are translated into derivatives of molecular ! polarizabilities by assuming a Clausius-Mossotti behavior ! (for anisotropic systems epsilon is replaced by its trace) ! cmfac = 3.d0/( 2.d0 + (epsilon0(1,1) + epsilon0(2,2) + epsilon0(3,3))/3.d0 ) ! ! conversion factor for IR cross sections from ! (Ry atomic units * e^2) to (Debye/A)^2/amu ! 1 Ry mass unit = 2 * mass of one electron = 2 amu ! 1 e = 4.80324x10^(-10) esu = 4.80324 Debye/A ! (1 Debye = 10^(-18) esu*cm = 0.2081928 e*A) ! irfac = 4.80324d0**2/2.d0*amu_ry ! ALLOCATE (infrared(3*nat)) ! DO nu = 1,3*nat DO ipol=1,3 polar(ipol)=0.0d0 ENDDO DO na=1,nat DO ipol=1,3 DO jpol=1,3 polar(ipol) = polar(ipol) + & zstar(ipol,jpol,na)*dynout((na-1)*3+jpol,nu) ENDDO ENDDO ENDDO ! ! the factor two is e^2 in Ry atomic units ! infrared(nu) = 2.d0*(polar(1)**2+polar(2)**2+polar(3)**2)*irfac ! ENDDO ! WRITE( stdout,'(/5x,"IR cross sections are in (D/A)^2/amu units")') WRITE( stdout,'(5x,"Raman cross sections are in A^4/amu units")') WRITE( stdout,'(5x,"multiply by",f9.6," for Clausius-Mossotti correction")')& cmfac**2 WRITE( stdout,'(/"# mode [cm-1] [THz] IR Raman")') ! DO nu = 1,3*nat ! freq = sqrt(abs(w2(nu))) IF (w2(nu)<0.0) freq = -freq ! ! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein ! IF( nu >= first .and. nu<= last ) THEN nu_ = nu-first+1 alpha = (raman_activity(1,1,nu_) + & raman_activity(2,2,nu_) + & raman_activity(3,3,nu_))/3.d0 beta2 = ( (raman_activity(1,1,nu_) - raman_activity(2,2,nu_))**2 + & (raman_activity(1,1,nu_) - raman_activity(3,3,nu_))**2 + & (raman_activity(2,2,nu_) - raman_activity(3,3,nu_))**2 + & 6.d0 * (raman_activity(1,2,nu_)**2 + & raman_activity(1,3,nu_)**2 + & raman_activity(2,3,nu_)**2) )/2.d0 ELSE alpha = 0 beta2 = 0 ENDIF WRITE( stdout,'(i5,f10.2,f12.4,2f10.4)') & nu, freq*ry_to_cmm1, freq*ry_to_thz, infrared(nu), & (45.d0*alpha**2 + 7.0d0*beta2) ENDDO ! DEALLOCATE (infrared) DEALLOCATE (raman_activity) RETURN END SUBROUTINE raman_cs2 PHonon/Gamma/find_equiv_sites.f900000644000175000017500000000236612341332530015244 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! SUBROUTINE find_equiv_sites (nat,nsym,irt,has_equivalent, & n_diff_sites,n_equiv_atoms,equiv_atoms) ! IMPLICIT NONE INTEGER :: nat, nsym, na, nb, ns, n_diff_sites, irt(48,nat), & equiv_atoms(nat,nat), n_equiv_atoms(nat), has_equivalent(nat) ! n_diff_sites = 0 DO na = 1,nat has_equivalent(na) = 0 ENDDO ! DO na = 1,nat IF (has_equivalent(na)==0) THEN n_diff_sites = n_diff_sites + 1 n_equiv_atoms (n_diff_sites) = 1 equiv_atoms(n_diff_sites,1) = na ! DO nb = na+1,nat DO ns = 1, nsym IF ( irt(ns,nb) == na) THEN has_equivalent(nb) = 1 n_equiv_atoms (n_diff_sites) = & n_equiv_atoms (n_diff_sites) + 1 equiv_atoms(n_diff_sites, & n_equiv_atoms(n_diff_sites)) = nb GOTO 10 ENDIF ENDDO 10 CONTINUE ENDDO ENDIF ENDDO ! RETURN END SUBROUTINE find_equiv_sites PHonon/Gamma/cg_setupdgc.f900000644000175000017500000001077512341332530014176 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE cg_setupdgc !----------------------------------------------------------------------- ! Setup all arrays needed in the gradient correction case ! This version requires on input allocated array ! USE kinds, ONLY: DP USE pwcom USE scf, ONLY : rho, rho_core, rhog_core USE cgcom USE funct, ONLY: gcxc, gcx_spin, gcc_spin, dgcxc, dgcxc_spin, dft_is_gradient USE fft_base, ONLY: dfftp ! IMPLICIT NONE INTEGER k, is real(DP) & & grho2(2), rh, zeta, grh2, epsr, epsg, fac, & & sx,sc,v1x,v2x,v1c,v2c,vrrx,vsrx,vssx, & & vrrc,vsrc,vssc, & & v1xup,v1xdw,v2xup,v2xdw, & & v1cup,v1cdw, & & vrrxup,vrrxdw,vrsxup,vrsxdw,vssxup,vssxdw, & & vrrcup,vrrcdw,vrscup,vrscdw, & & vrzcup,vrzcdw ! PARAMETER (epsr=1.0d-6, epsg=1.0d-10) ! IF (.not. dft_is_gradient() ) RETURN CALL start_clock('setup_dgc') ! dvxc_rr(:,:,:) = 0.d0 dvxc_sr(:,:,:) = 0.d0 dvxc_ss(:,:,:) = 0.d0 dvxc_s (:,:,:) = 0.d0 grho (:,:,:) = 0.d0 ! ! add rho_core ! fac=1.d0/dble(nspin) IF (nlcc_any) THEN DO is=1,nspin rho%of_r(:,is) = fac * rho_core(:) + rho%of_r(:,is) rho%of_g(:,is) = fac * rhog_core(:) + rho%of_g(:,is) ENDDO ENDIF DO is=1,nspin CALL gradrho (dfftp%nr1x,dfftp%nr2x,dfftp%nr3x,dfftp%nr1,dfftp%nr2,dfftp%nr3,dfftp%nnr,rho%of_g(1,is), & ngm,g,nl,grho(1,1,is)) ENDDO ! IF (nspin==1) THEN DO k = 1,dfftp%nnr grho2(1)=grho(1,k,1)**2+grho(2,k,1)**2+grho(3,k,1)**2 IF (abs(rho%of_r(k,1))>epsr.and.grho2(1)>epsg) THEN CALL gcxc(rho%of_r(k,nspin),grho2(1),sx,sc,v1x,v2x,v1c,v2c) CALL dgcxc(rho%of_r(k,nspin),grho2(1),vrrx,vsrx,vssx,vrrc,vsrc,vssc) dvxc_rr(k,1,1) = e2 * ( vrrx + vrrc ) dvxc_sr(k,1,1) = e2 * ( vsrx + vsrc ) dvxc_ss(k,1,1) = e2 * ( vssx + vssc ) dvxc_s (k,1,1) = e2 * ( v2x + v2c ) ENDIF ENDDO ELSE DO k = 1,dfftp%nnr grho2(2)=grho(1,k,2)**2+grho(2,k,2)**2+grho(3,k,2)**2 rh=rho%of_r(k,1)+rho%of_r(k,2) grh2= (grho(1,k,1)+grho(1,k,2))**2 & + (grho(2,k,1)+grho(2,k,2))**2 & + (grho(3,k,1)+grho(3,k,2))**2 ! CALL gcx_spin(rho%of_r(k,1),rho%of_r(k,2),grho2(1),grho2(2),sx, & v1xup,v1xdw,v2xup,v2xdw) ! CALL dgcxc_spin(rho%of_r(k,1),rho%of_r(k,2),grho(1,k,1),grho(1,k,2), & vrrxup,vrrxdw,vrsxup,vrsxdw,vssxup,vssxdw, & vrrcup,vrrcdw,vrscup,vrscdw,vssc,vrzcup,vrzcdw) ! IF (rh>epsr) THEN zeta=(rho%of_r(k,1)-rho%of_r(k,2))/rh CALL gcc_spin(rh,zeta,grh2,sc,v1cup,v1cdw,v2c) ! dvxc_rr(k,1,1)=e2*(vrrxup+vrrcup+vrzcup*(1.d0-zeta)/rh) dvxc_rr(k,1,2)=e2*(vrrcup-vrzcup*(1.d0+zeta)/rh) dvxc_rr(k,2,1)=e2*(vrrcdw+vrzcdw*(1.d0-zeta)/rh) dvxc_rr(k,2,2)=e2*(vrrxdw+vrrcdw-vrzcdw*(1.d0+zeta)/rh) ! dvxc_s(k,1,1)=e2*(v2xup+v2c) dvxc_s(k,1,2)=e2*v2c dvxc_s(k,2,1)=e2*v2c dvxc_s(k,2,2)=e2*(v2xdw+v2c) ELSE dvxc_rr(k,1,1)=0.d0 dvxc_rr(k,1,2)=0.d0 dvxc_rr(k,2,1)=0.d0 dvxc_rr(k,2,2)=0.d0 ! dvxc_s(k,1,1)=0.d0 dvxc_s(k,1,2)=0.d0 dvxc_s(k,2,1)=0.d0 dvxc_s(k,2,2)=0.d0 ENDIF dvxc_sr(k,1,1)=e2*(vrsxup+vrscup) dvxc_sr(k,1,2)=e2*vrscup dvxc_sr(k,2,1)=e2*vrscdw dvxc_sr(k,2,2)=e2*(vrsxdw+vrscdw) ! dvxc_ss(k,1,1)=e2*(vssxup+vssc) dvxc_ss(k,1,2)=e2*vssc dvxc_ss(k,2,1)=e2*vssc dvxc_ss(k,2,2)=e2*(vssxdw+vssc) ENDDO ENDIF IF (nlcc_any) THEN DO is=1,nspin rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core(:) rho%of_g(:,is) = rho%of_g(:,is) - fac * rhog_core(:) ENDDO ENDIF CALL stop_clock('setup_dgc') ! RETURN END SUBROUTINE cg_setupdgc PHonon/Gamma/solve_ph.f900000644000175000017500000001255412341332530013523 0ustar mbamba! ! Copyright (C) 2003-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE solve_ph ( ) !----------------------------------------------------------------------- ! USE io_global, ONLY : stdout, ionode,ionode_id USE io_files, ONLY : iunres, seqopn USE mp_world, ONLY : world_comm USE mp, ONLY : mp_bcast USE uspp, ONLY : nkb USE wavefunctions_module, ONLY : evc USE becmod, ONLY : bec_type, becp, calbec, & allocate_bec_type, deallocate_bec_type USE klist, ONLY : xk USE wvfct, ONLY : nbnd, npwx, npw, g2kin, igk, et USE gvect, ONLY : g USE cell_base, ONLY : tpiba2 USE cgcom IMPLICIT NONE INTEGER :: nu, i, ibnd, jbnd, info, iter, mode_done, kpoint REAL(DP), ALLOCATABLE :: diag(:) COMPLEX(DP), ALLOCATABLE :: gr(:,:), h(:,:), work(:,:) REAL(DP), ALLOCATABLE :: overlap(:,:) LOGICAL :: orthonormal, precondition, startwith0, exst EXTERNAL A_h ! CALL start_clock('solve_ph') ! CALL allocate_bec_type ( nkb, nbnd, becp ) ALLOCATE ( diag( npwx) ) ALLOCATE ( overlap( nbnd, nbnd) ) ALLOCATE ( work( npwx, nbnd) ) ALLOCATE ( gr ( npwx, nbnd) ) ALLOCATE ( h ( npwx, nbnd) ) ! kpoint = 1 DO i = 1,npw g2kin(i) = ( (xk(1,kpoint)+g(1,igk(i)))**2 + & (xk(2,kpoint)+g(2,igk(i)))**2 + & (xk(3,kpoint)+g(3,igk(i)))**2 ) * tpiba2 ENDDO ! orthonormal = .false. precondition= .true. ! IF (precondition) THEN DO i = 1,npw diag(i) = 1.0d0/max(1.d0,g2kin(i)) ENDDO CALL zvscal(npw,npwx,nbnd,diag,evc,work) CALL calbec (npw, work, evc, overlap) CALL DPOTRF('U',nbnd,overlap,nbnd,info) IF (info/=0) CALL errore('solve_ph','cannot factorize',info) ENDIF ! WRITE( stdout,'(/" *** Starting Conjugate Gradient minimization", & & 9x,"***")') ! ! check if a restart file exists ! IF (recover) THEN IF (ionode) CALL seqopn( iunres, 'restartph', 'FORMATTED', exst ) CALL mp_bcast(exst,ionode_id,world_comm) IF (.not. exst) GOTO 1 IF (ionode) THEN READ (iunres,*,err=1,END=1) mode_done READ (iunres,*,err=1,END=1) dyn CLOSE(unit=iunres) END IF CALL mp_bcast(mode_done,ionode_id,world_comm) CALL mp_bcast(dyn,ionode_id,world_comm) PRINT '(" Phonon: modes up to mode ",i3," already done")', mode_done GOTO 2 1 CLOSE(unit=iunres) ENDIF ! initialisation if not restarting from previous calculation CALL dynmat_init mode_done=0 2 CONTINUE ! DO nu = 1, nmodes IF ( has_equivalent((nu-1)/3+1)==1) THEN ! calculate only independent modes WRITE( stdout,'(" *** mode # ",i3," : using symmetry")') nu GOTO 10 ENDIF IF ( nu<=mode_done) THEN ! do not recalculate modes already done WRITE( stdout,'(" *** mode # ",i3," : using previous run")') nu GOTO 10 ENDIF IF ( asr .and. (nu-1)/3+1==nasr ) THEN ! impose ASR on last atom instead of calculating mode WRITE( stdout,'(" *** mode # ",i3," : using asr")') nu GOTO 10 ENDIF ! calculate |b> = dV/dtau*psi CALL dvpsi_kb(kpoint,nu) ! initialize delta psi startwith0=.true. dpsi(:,:) = (0.d0, 0.d0) ! solve the linear system ! NB: dvpsi is used also as work space and is destroyed by cgsolve CALL cgsolve (A_h,npw,evc,npwx,nbnd,overlap,nbnd, & orthonormal,precondition,diag, & startwith0,et(1,kpoint),dvpsi,gr,h, & dvpsi,work,niter_ph,tr2_ph,iter,dpsi) ! < DeltaPsi | DeltaV | Psi > contribution to the dynamical matrix CALL drhodv(nu) ! save partial result ! IF ( ionode ) THEN ! CALL seqopn( iunres, 'restartph', 'FORMATTED', exst ) WRITE(iunres,*) nu WRITE(iunres,*) dyn CLOSE(unit=iunres) ! ENDIF ! WRITE( stdout,'(" *** mode # ",i3," : ",i3," iterations")') & & nu, iter 10 CONTINUE ENDDO ! DEALLOCATE(h) DEALLOCATE(gr) DEALLOCATE(overlap) DEALLOCATE(work) DEALLOCATE(diag) CALL deallocate_bec_type (becp) ! CALL stop_clock('solve_ph') ! RETURN END SUBROUTINE solve_ph ! !--------------------------------------------------------------------------- SUBROUTINE set_asr(nat,nasr,dyn) !--------------------------------------------------------------------------- ! ! Impose Acoustic Sum Rule on the dynamical matrix ! We assume that (3*nat-1) columns have been calculated ! and that the missing column corresponds to atom nasr ! IMPLICIT NONE INTEGER nat, nasr REAL(8) :: dyn(3*nat,3*nat) ! INTEGER na, nb, i,j REAL(8) :: sum IF (nasr<=0 .or. nasr>nat) RETURN DO j=1,3 DO i=1,3 DO nb=1,nat sum=0.d0 DO na=1,nat IF (na/=nasr) sum = sum + dyn(3*(na-1)+i,3*(nb-1)+j) ENDDO dyn(3*(nasr-1)+i,3*(nb-1)+j)= -sum ENDDO ENDDO ENDDO RETURN END SUBROUTINE set_asr PHonon/Gamma/generate_dynamical_matrix.f900000644000175000017500000000672112341332530017102 0ustar mbamba! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE generate_dynamical_matrix & (nat, nsym, s, invs, irt, at, bg, n_diff_sites, equiv_atoms, & has_equivalent, dyn) !----------------------------------------------------------------------- ! ! generate the complete dynamical matrix from independent modes only ! Input: dyn = irreducible dyn.mat. Output: dyn = complete dyn.mat. ! USE kinds, ONLY : DP USE symme, ONLY : crys_to_cart, cart_to_crys IMPLICIT NONE INTEGER :: nat, nsym, n_diff_sites, irt(48,nat), invs(48), & equiv_atoms(nat,nat), s(3,3,48), has_equivalent(nat) real(DP) :: dyn(3*nat,3*nat), at(3,3), bg(3,3) ! INTEGER :: isym, na, nb, ni, nj, sni, snj, smu_i, smu_j, & i, j, k, l, mu_k, mu_l real(DP), ALLOCATABLE :: irreducible_dyn(:,:) real(DP) :: work(3,3) LOGICAL :: no_equivalent_atoms INTEGER, ALLOCATABLE ::done(:,:) ! no_equivalent_atoms=.true. DO na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na)==0 ENDDO IF (no_equivalent_atoms) RETURN ! ALLOCATE ( irreducible_dyn( 3*nat, 3*nat)) CALL dcopy(3*nat*3*nat,dyn,1,irreducible_dyn,1) ! DO na = 1,nat IF (has_equivalent(na)==0 ) THEN DO nb = 1,nat DO i = 1,3 DO j = 1,3 work(i,j) = irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) ENDDO ENDDO ! ! transform to crystal axis ! CALL cart_to_crys ( work ) DO i = 1,3 DO j = 1,3 irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) ENDDO ENDDO ENDDO ENDIF ENDDO ! ALLOCATE (done( 3*nat, 3*nat)) DO smu_i = 1,3*nat DO smu_j = 1,3*nat dyn(smu_i,smu_j) = 0.0d0 done(smu_i,smu_j)= 0 ENDDO ENDDO ! DO isym = 1,nsym DO na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) DO i = 1,3 smu_i = 3*(sni-1)+i DO nj = 1,nat snj = irt(isym,nj) DO j = 1,3 smu_j = 3*(snj-1)+j IF (done(smu_i,smu_j)==0) THEN DO k = 1,3 mu_k = 3*(ni-1)+k DO l = 1,3 mu_l = 3*(nj-1)+l dyn(smu_i,smu_j) = dyn(smu_i,smu_j) + & s(i,k,invs(isym)) * s(j,l,invs(isym)) * & irreducible_dyn(mu_k,mu_l) ! rotation matrices are S^-1 ENDDO ENDDO done(smu_i,smu_j)=1 ENDIF ENDDO ENDDO ENDDO ENDDO ENDDO ! DEALLOCATE(done) DEALLOCATE(irreducible_dyn) ! DO na = 1,nat DO nb = 1,nat DO i = 1,3 DO j = 1,3 work(i,j) = dyn(3*(na-1)+i,3*(nb-1)+j) ENDDO ENDDO ! back to cartesian axes CALL crys_to_cart ( work ) DO i = 1,3 DO j = 1,3 dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) ENDDO ENDDO ENDDO ENDDO ! RETURN END SUBROUTINE generate_dynamical_matrix PHonon/Gamma/generate_effective_charges.f900000644000175000017500000000372412341332530017211 0ustar mbamba! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE generate_effective_charges (nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, zstar) !----------------------------------------------------------------------- ! ! generate all effective charges ! USE kinds, ONLY : DP USE symme, ONLY : crys_to_cart, cart_to_crys IMPLICIT NONE INTEGER :: nat, nsym, n_diff_sites, irt(48,nat), equiv_atoms(nat,nat),& s(3,3,48), has_equivalent(nat), invs(48) INTEGER :: isym, na, ni, nj, sni, i, j, k, l real(DP) :: zstar(3,3,nat), at(3,3), bg(3,3) LOGICAL :: done(nat), no_equivalent_atoms ! no_equivalent_atoms=.true. DO na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na)==0 ENDDO IF (no_equivalent_atoms) RETURN ! transform to crystal axis DO na = 1,nat IF (has_equivalent(na)==0 ) THEN CALL cart_to_crys ( zstar(:,:,na) ) done(na)=.true. ELSE zstar(:,:,na) = 0.d0 done(na)=.false. ENDIF ENDDO ! DO isym = 1,nsym DO na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) IF ( .not.done(sni) ) THEN DO i = 1,3 DO j = 1,3 DO k = 1,3 DO l = 1,3 zstar(i,j,sni) = zstar(i,j,sni) + & s(i,k,invs(isym))*s(j,l,invs(isym))*zstar(k,l,ni) ENDDO ENDDO ENDDO ENDDO done(sni)=.true. ENDIF ENDDO ENDDO ! back to cartesian axis DO na = 1,nat CALL crys_to_cart ( zstar(:,:,na) ) ENDDO ! RETURN END SUBROUTINE generate_effective_charges PHonon/Gamma/dielec.f900000644000175000017500000000712412341332530013126 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE dielec(do_zstar) !----------------------------------------------------------------------- ! ! calculates the dielectric tensor and effective charges ! USE ions_base, ONLY : nat, zv, ityp USE pwcom USE cgcom USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum USE io_files, ONLY : seqopn IMPLICIT NONE LOGICAL :: do_zstar ! INTEGER :: ibnd,ipol,jpol,na,nu,kpoint CHARACTER(len=7) :: filbar, fildwf real(DP) :: w, weight real(DP), ALLOCATABLE :: work(:,:) COMPLEX(DP), ALLOCATABLE :: dpsi2(:,:), dpsi3(:,:) LOGICAL :: done ! CALL start_clock('dielec') ! ALLOCATE (dpsi2( npwx, nbnd)) ALLOCATE (dpsi3( npwx, nbnd)) ALLOCATE (work( nbnd, 3)) ! epsilon0(:,:) = 0.d0 IF (do_zstar) zstar (:,:,:) = 0.d0 ! do kpoint=1,nks kpoint=1 weight = wk(kpoint) w = fpi/omega * weight ! !** calculate Effective Charges () ! ! read DeltaPsi(E) ! pol. 1 ipol=1 iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',done) READ (iudwf) dpsi CLOSE(unit=iudwf) ! pol. 2 ipol=2 iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',done) READ (iudwf) dpsi2 CLOSE(unit=iudwf) ! pol. 3 ipol=3 iudwf=10+ipol WRITE(fildwf,'("fildwx",i1)') ipol CALL seqopn (iudwf,fildwf,'unformatted',done) READ (iudwf) dpsi3 CLOSE(unit=iudwf) ! IF (.not.do_zstar) GOTO 10 ! DO nu = 1,nmodes na = (nu-1)/3+1 IF (has_equivalent(na)==0) THEN ! DeltaV*psi(ion) for mode nu is recalculated CALL dvpsi_kb(kpoint,nu) ! jpol= mod(nu-1,3)+1 ! work is the real part of CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work(1,1)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi2,npwx,work(1,2)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi3,npwx,work(1,3)) DO ipol = 1,3 DO ibnd = 1,nbnd zstar(ipol,jpol,na) = zstar(ipol,jpol,na) + 2.0d0*weight*work(ibnd,ipol) ENDDO ENDDO ENDIF ENDDO 10 CONTINUE !** calculate Dielectric Tensor () ! DO jpol=1,3 ! read DeltaV*Psi(elec) for polarization jpol iubar=jpol WRITE(filbar,'("filbar",i1)') iubar CALL seqopn (iubar,filbar,'unformatted',done) READ (iubar) dvpsi CLOSE(iubar) ! now work is the real part of CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi ,npwx,work(1,1)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi2,npwx,work(1,2)) CALL pw_dot('N',npw,nbnd,dvpsi,npwx,dpsi3,npwx,work(1,3)) DO ipol = 1,3 DO ibnd = 1,nbnd epsilon0(ipol,jpol) = epsilon0(ipol,jpol) + 4.0d0*w*work(ibnd,ipol) ENDDO ENDDO ENDDO ! end do #ifdef __MPI IF (do_zstar) CALL mp_sum( zstar, intra_pool_comm ) CALL mp_sum( epsilon0, intra_pool_comm ) #endif DEALLOCATE(work) DEALLOCATE(dpsi3) DEALLOCATE(dpsi2) ! ! add the diagonal part ! DO ipol=1,3 epsilon0(ipol,ipol) = epsilon0(ipol,ipol) + 1.0d0 IF (do_zstar) THEN DO na=1,nat zstar(ipol,ipol,na) = zstar(ipol,ipol,na) + zv(ityp(na)) ENDDO ENDIF ENDDO ! CALL stop_clock('dielec') ! RETURN END SUBROUTINE dielec PHonon/Gamma/dvb_cc.f900000644000175000017500000000227612341332530013124 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- SUBROUTINE dvb_cc (nlcc,npseu,ngm,nrxx, & nl,igtongl,rho_core,dmuxc,ga,aux,dvb_nlcc) !--------------------------------------------------------------------- ! calculate the core-correction contribution to Delta V bare ! USE kinds, ONLY : dp USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft IMPLICIT NONE INTEGER:: npseu,ngm,nrxx,np,ng,i LOGICAL :: nlcc(npseu) INTEGER :: nl(ngm), igtongl(ngm) real(dp) :: rho_core(*), dmuxc(nrxx) COMPLEX(dp) :: ga(ngm), dvb_nlcc(ngm), aux(nrxx) ! DO np=1,npseu IF(nlcc(np)) GOTO 10 ENDDO RETURN 10 CONTINUE ! aux(:) = (0.d0, 0.d0) DO ng=1,ngm aux(nl(ng)) = ga(ng) * rho_core(igtongl(ng)) ENDDO CALL invfft ('Dense', aux, dfftp) ! aux(:) = aux(:) * dmuxc(:) ! CALL fwfft ('Dense', aux, dfftp) DO ng=1,ngm dvb_nlcc(ng) = aux(nl(ng)) ENDDO ! RETURN END SUBROUTINE dvb_cc PHonon/Gamma/Makefile0000644000175000017500000000231312341332530013014 0ustar mbamba# Makefile for Gamma-only phonon code include ../../make.sys # location of needed modules and included files (if any) MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG). IFLAGS= LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a CGOBJS = \ a_h.o \ cg_readin.o \ cg_setup.o \ cg_setupdgc.o \ cgcom.o \ cgsolve.o \ d2ion.o \ dgradcorr.o \ dielec.o \ drhodv.o \ dvb_cc.o \ dvpsi_e.o \ dvpsi_kb.o \ dyndiar.o \ dynmat_init.o \ dynmatcc.o \ find_equiv_sites.o \ generate_dynamical_matrix.o \ generate_effective_charges.o \ h_h.o \ macro.o \ pw_dot.o \ phcg.o \ rhod2vkb.o \ solve_e.o \ solve_ph.o \ writedyn.o \ zvscal.o PWOBJS = ../../PW/src/libpw.a QEMODS = ../../Modules/libqemod.a TLDEPS= bindir mods libs pw all : tldeps phcg.x phcg.x : $(PWOBJS) $(CGOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o phcg.x \ $(CGOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/Gamma/phcg.x . ) tldeps : if test -n "$(TLDEPS)" ; then \ ( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi clean : - /bin/rm -f *.x *.o *.d *.i *~ *.F90 *.mod *.L - /bin/rm -f ../../bin/phcg.x include make.depend PHonon/Gamma/cg_readin.f900000644000175000017500000001504612341332530013616 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE cg_readin() !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat, amass USE pwcom USE cgcom USE fft_base, ONLY : dffts USE control_flags, ONLY : gamma_only USE uspp, ONLY : okvan USE io_files, ONLY : tmp_dir, prefix USE io_global, ONLY : ionode, ionode_id USE noncollin_module, ONLY : noncolin USE mp_bands, ONLY : nbgrp, ntask_groups USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! INTEGER :: iunit =5 CHARACTER(len=256) :: outdir NAMELIST /inputph/ prefix, fildyn, trans, epsil, raman, nmodes, & tr2_ph, niter_ph, amass, outdir, asr, deltatau, nderiv, & first, last, recover ! CALL start_clock('cg_readin') ! CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( trim( outdir ) == ' ' ) outdir = './' prefix = 'pwscf' fildyn = 'matdyn' epsil = .true. trans = .true. raman = .false. asr = .false. tr2_ph = 1.0d-12 niter_ph= 50 nmodes = 0 deltatau= 0.0d0 nderiv = 2 first = 1 last = 0 recover=.false. ! IF ( ionode ) THEN ! CALL input_from_file ( ) ! READ(iunit,'(a)') title_ph READ(iunit,inputph) ! tmp_dir = trimcheck (outdir) ! ENDIF ! CALL mp_bcast(prefix,ionode_id,world_comm) CALL mp_bcast(fildyn,ionode_id,world_comm) CALL mp_bcast(trans,ionode_id,world_comm) CALL mp_bcast(epsil,ionode_id,world_comm) CALL mp_bcast(raman,ionode_id,world_comm) CALL mp_bcast(nmodes,ionode_id,world_comm) CALL mp_bcast(tr2_ph,ionode_id,world_comm) CALL mp_bcast(niter_ph,ionode_id,world_comm) CALL mp_bcast(amass,ionode_id,world_comm) CALL mp_bcast(tr2_ph,ionode_id,world_comm) CALL mp_bcast(tmp_dir,ionode_id,world_comm) CALL mp_bcast(asr,ionode_id,world_comm) CALL mp_bcast(deltatau,ionode_id,world_comm) CALL mp_bcast(nderiv,ionode_id,world_comm) CALL mp_bcast(first,ionode_id,world_comm) CALL mp_bcast(last,ionode_id,world_comm) CALL mp_bcast(recover,ionode_id,world_comm) ! ! read the input file produced by the pwscf program ! allocate memory and recalculate what is needed ! CALL read_file IF (noncolin) CALL errore('cg_readin','noncolinear version not available',1) ! ! various checks ! IF (.not. gamma_only) CALL errore('cg_readin', & 'need pw.x data file produced using Gamma tricks',1) ! ! Task groups not used. ! IF (ntask_groups > 1) dffts%have_task_groups=.FALSE. ! ! band group not available ! IF (nbgrp /=1 ) & CALL errore('cg_readin','band parallelization not available',1) IF (okvan) CALL errore('cg_readin', & 'ultrasoft pseudopotential not implemented',1) IF (doublegrid) & CALL errore('cg_readin', 'double grid not implemented',1) IF (.not.trans .and. .not.epsil) & & CALL errore('cg_readin','nothing to do',1) IF (nks/=1) CALL errore('cg_readin','too many k-points',1) ! if (xk(1,1).ne.0.0 .or. xk(2,1).ne.0.0 .or. xk(3,1).ne.0.0) ! & call errore('data','only k=0 allowed',1) IF (nmodes>3*nat .or. nmodes<0) & & CALL errore('cg_readin','wrong number of normal modes',1) IF (epsil .and. nmodes/=0) CALL errore('cg_readin','not allowed',1) ! IF (raman .and. deltatau<=0.d0) & & CALL errore('cg_readin','deltatau > 0 needed for raman CS',1) IF (nderiv/=2 .and. nderiv/=4) & CALL errore('cg_readin','nderiv not allowed',1) ! IF (last==0) last=3*nat ! CALL cg_readmodes(iunit) ! CALL stop_clock('cg_readin') ! RETURN END SUBROUTINE cg_readin ! !----------------------------------------------------------------------- SUBROUTINE cg_readmodes(iunit) !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, ONLY : DP USE pwcom USE symm_base, ONLY : nsym, s, irt USE cgcom USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE ! INTEGER :: iunit ! INTEGER :: na, nu, mu REAL(DP) utest, unorm, ddot ! ! allocate space for modes, dynamical matrix, auxiliary stuff ! ALLOCATE (u( 3*nat, 3*nat)) ALLOCATE (dyn(3*nat, 3*nat)) ALLOCATE (equiv_atoms( nat, nat)) ALLOCATE (n_equiv_atoms( nat)) ALLOCATE (has_equivalent(nat)) ! ! nmodes not given: use defaults (all modes) as normal modes ... ! IF (nmodes==0) THEN CALL find_equiv_sites (nat,nsym,irt,has_equivalent, & & n_diff_sites,n_equiv_atoms,equiv_atoms) IF (n_diff_sites <= 0 .or. n_diff_sites > nat) & & CALL errore('equiv.sites','boh!',1) ! ! these are all modes, but only independent modes are calculated ! nmodes = 3*nat u(:,:) = 0.d0 DO nu = 1,nmodes u(nu,nu) = 1.0d0 ENDDO ! look if ASR can be exploited to reduce the number of calculations ! we need to locate an independent atom with no equivalent atoms nasr=0 IF (asr.and.n_diff_sites>1) THEN DO na = 1, n_diff_sites IF (n_equiv_atoms(na)==1 ) THEN nasr = equiv_atoms(na, 1) GOTO 1 ENDIF ENDDO 1 CONTINUE ENDIF ELSE IF (asr) CALL infomsg ('readin','warning: asr disabled') nasr=0 ! ! ... otherwise read normal modes from input ! DO na = 1,nat has_equivalent(na) = 0 ENDDO IF ( ionode ) THEN ! DO nu = 1,nmodes READ (iunit,*,END=10,err=10) (u(mu,nu), mu=1,3*nat) ENDDO ! ENDIF CALL mp_bcast(u,ionode_id,world_comm) DO nu = 1,nmodes DO mu = 1, nu-1 utest = ddot(3*nat,u(1,nu),1,u(1,mu),1) IF (abs(utest)>1.0d-10) THEN PRINT *, ' warning: input modes are not orthogonal' CALL daxpy(3*nat,-utest,u(1,mu),1,u(1,nu),1) ENDIF ENDDO unorm = sqrt(ddot(3*nat,u(1,nu),1,u(1,nu),1)) IF (abs(unorm)<1.0d-10) GOTO 10 CALL dscal(3*nat,1.0d0/unorm,u(1,nu),1) ENDDO GOTO 20 10 CALL errore('phonon','wrong data read',1) ENDIF 20 CONTINUE ! RETURN END SUBROUTINE cg_readmodes PHonon/Gamma/dynmat_init.f900000644000175000017500000000254612341332530014223 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE dynmat_init !----------------------------------------------------------------------- ! ! Calculate part of the terms appearing in the dynamical matrix ! USE ions_base, ONLY : ntyp => nsp, nat, ityp, zv, tau USE pwcom USE cgcom IMPLICIT NONE real(DP), ALLOCATABLE:: dyn0(:,:),dyn1(:,:), dyncc(:,:) INTEGER :: i,j, na,nb ! CALL start_clock('dynmat_init') ! ALLOCATE ( dyn0 ( 3*nat, nmodes)) ALLOCATE ( dyn1 ( 3*nat, nmodes)) ALLOCATE ( dyncc( 3*nat, nmodes)) ! ! first electronic contribution arising from the term ! CALL rhod2vkb(dyn0) ! ! ionic contribution ! CALL d2ion (nat,ntyp,ityp,zv,tau,alat,omega, & at,bg,g,gg,ngm,nmodes,u,has_equivalent,dyn1) ! ! core-correction contribution ! CALL dynmatcc(dyncc) ! DO j=1,nmodes DO i=1,3*nat dyn(i,j)=dyn0(i,j)+dyn1(i,j)+dyncc(i,j) ENDDO ENDDO ! DEALLOCATE(dyncc) DEALLOCATE(dyn1 ) DEALLOCATE(dyn0 ) ! CALL stop_clock('dynmat_init') ! RETURN END SUBROUTINE dynmat_init PHonon/Gamma/make.depend0000644000175000017500000001467312341332530013466 0ustar mbambaa_h.o : ../../Modules/becmod.o a_h.o : ../../Modules/cell_base.o a_h.o : ../../Modules/constants.o a_h.o : ../../Modules/fft_base.o a_h.o : ../../Modules/fft_interfaces.o a_h.o : ../../Modules/funct.o a_h.o : ../../Modules/kind.o a_h.o : ../../Modules/recvec.o a_h.o : ../../Modules/uspp.o a_h.o : ../../Modules/wavefunctions.o a_h.o : ../../PW/src/pwcom.o a_h.o : ../../PW/src/scf_mod.o a_h.o : cgcom.o cg_readin.o : ../../Modules/control_flags.o cg_readin.o : ../../Modules/fft_base.o cg_readin.o : ../../Modules/io_files.o cg_readin.o : ../../Modules/io_global.o cg_readin.o : ../../Modules/ions_base.o cg_readin.o : ../../Modules/kind.o cg_readin.o : ../../Modules/mp.o cg_readin.o : ../../Modules/mp_bands.o cg_readin.o : ../../Modules/mp_world.o cg_readin.o : ../../Modules/noncol.o cg_readin.o : ../../Modules/uspp.o cg_readin.o : ../../PW/src/pwcom.o cg_readin.o : ../../PW/src/symm_base.o cg_readin.o : cgcom.o cg_setup.o : ../../Modules/fft_base.o cg_setup.o : ../../Modules/funct.o cg_setup.o : ../../Modules/io_files.o cg_setup.o : ../../Modules/ions_base.o cg_setup.o : ../../Modules/kind.o cg_setup.o : ../../Modules/mp_global.o cg_setup.o : ../../Modules/uspp.o cg_setup.o : ../../Modules/wavefunctions.o cg_setup.o : ../../PW/src/newd.o cg_setup.o : ../../PW/src/pwcom.o cg_setup.o : ../../PW/src/scf_mod.o cg_setup.o : cgcom.o cg_setupdgc.o : ../../Modules/fft_base.o cg_setupdgc.o : ../../Modules/funct.o cg_setupdgc.o : ../../Modules/kind.o cg_setupdgc.o : ../../PW/src/pwcom.o cg_setupdgc.o : ../../PW/src/scf_mod.o cg_setupdgc.o : cgcom.o cgcom.o : ../../Modules/kind.o cgsolve.o : ../../Modules/becmod.o cgsolve.o : ../../Modules/io_global.o cgsolve.o : ../../Modules/kind.o d2ion.o : ../../Modules/constants.o d2ion.o : ../../Modules/io_global.o d2ion.o : ../../Modules/kind.o d2ion.o : ../../Modules/mp.o d2ion.o : ../../Modules/mp_global.o dgradcorr.o : ../../Modules/constants.o dgradcorr.o : ../../Modules/fft_base.o dgradcorr.o : ../../Modules/fft_interfaces.o dgradcorr.o : ../../Modules/kind.o dielec.o : ../../Modules/io_files.o dielec.o : ../../Modules/ions_base.o dielec.o : ../../Modules/mp.o dielec.o : ../../Modules/mp_global.o dielec.o : ../../PW/src/pwcom.o dielec.o : cgcom.o drhodv.o : ../../Modules/mp.o drhodv.o : ../../Modules/mp_global.o drhodv.o : ../../PW/src/pwcom.o drhodv.o : cgcom.o dvb_cc.o : ../../Modules/fft_base.o dvb_cc.o : ../../Modules/fft_interfaces.o dvb_cc.o : ../../Modules/kind.o dvpsi_e.o : ../../Modules/becmod.o dvpsi_e.o : ../../Modules/ions_base.o dvpsi_e.o : ../../Modules/kind.o dvpsi_e.o : ../../Modules/uspp.o dvpsi_e.o : ../../Modules/wavefunctions.o dvpsi_e.o : ../../PW/src/pwcom.o dvpsi_e.o : cgcom.o dvpsi_kb.o : ../../Modules/atom.o dvpsi_kb.o : ../../Modules/becmod.o dvpsi_kb.o : ../../Modules/cell_base.o dvpsi_kb.o : ../../Modules/constants.o dvpsi_kb.o : ../../Modules/fft_base.o dvpsi_kb.o : ../../Modules/fft_interfaces.o dvpsi_kb.o : ../../Modules/ions_base.o dvpsi_kb.o : ../../Modules/kind.o dvpsi_kb.o : ../../Modules/recvec.o dvpsi_kb.o : ../../Modules/uspp.o dvpsi_kb.o : ../../Modules/wavefunctions.o dvpsi_kb.o : ../../PW/src/pwcom.o dvpsi_kb.o : cgcom.o dyndiar.o : ../../Modules/constants.o dyndiar.o : ../../Modules/io_global.o dyndiar.o : ../../Modules/kind.o dynmat_init.o : ../../Modules/ions_base.o dynmat_init.o : ../../PW/src/pwcom.o dynmat_init.o : cgcom.o dynmatcc.o : ../../Modules/atom.o dynmatcc.o : ../../Modules/cell_base.o dynmatcc.o : ../../Modules/constants.o dynmatcc.o : ../../Modules/fft_base.o dynmatcc.o : ../../Modules/fft_interfaces.o dynmatcc.o : ../../Modules/ions_base.o dynmatcc.o : ../../Modules/kind.o dynmatcc.o : ../../Modules/mp.o dynmatcc.o : ../../Modules/mp_global.o dynmatcc.o : ../../Modules/recvec.o dynmatcc.o : ../../Modules/uspp.o dynmatcc.o : ../../Modules/wavefunctions.o dynmatcc.o : ../../PW/src/pwcom.o dynmatcc.o : ../../PW/src/scf_mod.o dynmatcc.o : cgcom.o generate_dynamical_matrix.o : ../../Modules/kind.o generate_dynamical_matrix.o : ../../PW/src/symme.o generate_effective_charges.o : ../../Modules/kind.o generate_effective_charges.o : ../../PW/src/symme.o h_h.o : ../../Modules/becmod.o h_h.o : ../../Modules/kind.o h_h.o : ../../Modules/recvec.o h_h.o : ../../Modules/uspp.o h_h.o : ../../PW/src/pwcom.o h_h.o : ../../PW/src/scf_mod.o h_h.o : cgcom.o macro.o : ../../Modules/io_files.o macro.o : ../../PW/src/pwcom.o macro.o : cgcom.o phcg.o : ../../Modules/cell_base.o phcg.o : ../../Modules/check_stop.o phcg.o : ../../Modules/constants.o phcg.o : ../../Modules/control_flags.o phcg.o : ../../Modules/environment.o phcg.o : ../../Modules/fft_base.o phcg.o : ../../Modules/funct.o phcg.o : ../../Modules/io_files.o phcg.o : ../../Modules/io_global.o phcg.o : ../../Modules/ions_base.o phcg.o : ../../Modules/kind.o phcg.o : ../../Modules/mp.o phcg.o : ../../Modules/mp_global.o phcg.o : ../../Modules/mp_world.o phcg.o : ../../Modules/noncol.o phcg.o : ../../Modules/recvec.o phcg.o : ../../PW/src/atomic_wfc_mod.o phcg.o : ../../PW/src/ldaU.o phcg.o : ../../PW/src/pwcom.o phcg.o : ../../PW/src/scf_mod.o phcg.o : ../../PW/src/symm_base.o phcg.o : cgcom.o pw_dot.o : ../../Modules/kind.o pw_dot.o : ../../Modules/mp.o pw_dot.o : ../../Modules/mp_global.o pw_dot.o : ../../Modules/recvec.o rhod2vkb.o : ../../Modules/becmod.o rhod2vkb.o : ../../Modules/cell_base.o rhod2vkb.o : ../../Modules/constants.o rhod2vkb.o : ../../Modules/fft_base.o rhod2vkb.o : ../../Modules/fft_interfaces.o rhod2vkb.o : ../../Modules/ions_base.o rhod2vkb.o : ../../Modules/kind.o rhod2vkb.o : ../../Modules/mp.o rhod2vkb.o : ../../Modules/mp_global.o rhod2vkb.o : ../../Modules/recvec.o rhod2vkb.o : ../../Modules/uspp.o rhod2vkb.o : ../../Modules/wavefunctions.o rhod2vkb.o : ../../PW/src/pwcom.o rhod2vkb.o : ../../PW/src/scf_mod.o rhod2vkb.o : cgcom.o solve_e.o : ../../Modules/becmod.o solve_e.o : ../../Modules/io_files.o solve_e.o : ../../Modules/io_global.o solve_e.o : ../../Modules/uspp.o solve_e.o : ../../Modules/wavefunctions.o solve_e.o : ../../PW/src/pwcom.o solve_e.o : cgcom.o solve_ph.o : ../../Modules/becmod.o solve_ph.o : ../../Modules/cell_base.o solve_ph.o : ../../Modules/io_files.o solve_ph.o : ../../Modules/io_global.o solve_ph.o : ../../Modules/mp.o solve_ph.o : ../../Modules/mp_world.o solve_ph.o : ../../Modules/recvec.o solve_ph.o : ../../Modules/uspp.o solve_ph.o : ../../Modules/wavefunctions.o solve_ph.o : ../../PW/src/pwcom.o solve_ph.o : cgcom.o writedyn.o : ../../Modules/constants.o writedyn.o : ../../Modules/ions_base.o writedyn.o : ../../Modules/run_info.o writedyn.o : ../../PW/src/pwcom.o writedyn.o : cgcom.o PHonon/FD/0000755000175000017500000000000012341332543010630 5ustar mbambaPHonon/FD/fd.f900000644000175000017500000004355212341332530011546 0ustar mbamba!========================================== !* File Name : fd.f90 !* Creation Date : 15-05-2013 !* Last Modified : Wed Nov 6 08:40:35 2013 !* Created By : Marco Buongiorno Nardelli !========================================== program fd use constants, ONLY : pi, bohr_radius_angs, amu_au, amu_ry use io_files, ONLY : prefix, tmp_dir, outdir use io_files, ONLY : psfile, pseudo_dir use io_global, ONLY : stdout, ionode, ionode_id USE mp_global, ONLY : mp_startup USE environment,ONLY : environment_start USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE cell_base, ONLY : tpiba2, alat,omega, at, bg, ibrav, celldm USE ions_base, ONLY : amass, nat, atm, zv, tau, ntyp => nsp, ityp USE kinds, ONLY : dp USE wvfct, ONLY : ecutwfc USE gvect, ONLY : ecutrho USE symm_base USE symme USE rap_point_group, ONLY : code_group, nclass, nelem, elem, & which_irr, char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, & which_irr_so, char_mat_so, name_rap_so, name_class_so, d_spin, & name_class_so1 USE rap_point_group_is, ONLY : nsym_is, sr_is, ftau_is, d_spin_is, & gname_is, sname_is, code_group_is USE fft_base, ONLY : dfftp implicit none character(len=9) :: code = 'FD' integer :: ios CHARACTER(LEN=256), EXTERNAL :: trimcheck character(len=200) :: pp_file logical :: uspp_spsi, ascii, single_file, raw, disp_only INTEGER :: i, ipol, apol, na, nt ! counter on the celldm elements ! counter on polarizations ! counter on direct or reciprocal lattice vect ! counter on atoms ! counter on type of atoms integer :: nrx1,nrx2,nrx3,nr1,nr2,nr3,nb,nax,natx,inn integer :: j,k,natdp, innx real(kind=dp) :: r1(3),r2(3),r3(3),rr(3,3),de REAL(KIND=DP), ALLOCATABLE :: taut(:,:) REAL(KIND=DP), ALLOCATABLE :: atomx(:,:), ttomx(:,:), atomx_a0(:,:) integer, ALLOCATABLE :: itypx(:) REAL(KIND=DP), ALLOCATABLE :: taux(:,:) CHARACTER(4), ALLOCATABLE :: atom_name(:), atom_namex(:) CHARACTER(100) :: file_out, fd_outfile, fd_outfile_dir CHARACTER(100) :: cna,ci,cnx, cnb, cnc,cnn,cj,ck character(100) :: disp_dir,calc,fd_prefix,fd_outdir character(3000) :: control,electrons,system2,kpoints logical :: do_000, verbose LOGICAL :: atom_in_list LOGICAL, EXTERNAL :: eqdisp INTEGER, ALLOCATABLE :: ieq(:,:),seq(:,:),neq(:), atdp(:) INTEGER :: nclass_ref ! The number of classes of the point group INTEGER :: isym INTEGER, ALLOCATABLE :: sxy(:), sxz(:), syz(:) REAL (dp) :: ft1, ft2, ft3 REAL (dp) :: d(3,3),rd(3,3),dhex(3,3), dcub(3,3) REAL (dp) :: accep=1.0d-5 LOGICAL :: nodispsym, noatsym,hex LOGICAL, ALLOCATABLE :: move_sl(:,:) real(DP), PARAMETER :: sin3 = 0.866025403784438597d0, cos3 = 0.5d0, & msin3 =-0.866025403784438597d0, mcos3 = -0.5d0 data dcub/ 1.d0, 0.d0, 0.d0, 0.d0, 1.d0, 0.d0, 0.d0, 0.d0, 1.d0/ data dhex/ 1.d0, 0.d0, 0.d0, mcos3, sin3, 0.d0, 0.d0, 0.d0, 1.d0/ NAMELIST /inputfd/ fd_prefix,nrx1,nrx2,nrx3,de,fd_outfile,fd_outdir,fd_outfile_dir, disp_only, verbose,innx, & noatsym, nodispsym,hex NAMELIST /verbatim/ control,electrons,system2,kpoints CALL mp_startup ( ) CALL environment_start ( code ) nrx1=1 nrx2=1 nrx3=1 innx=2 verbose=.false. nodispsym=.false. noatsym=.false. hex=.false. IF ( ionode ) THEN CALL input_from_file ( ) READ(5,inputfd,IOSTAT=ios) IF (ios /= 0) CALL errore ('FD', 'reading inputfd namelist', ABS(ios) ) READ(5,verbatim,IOSTAT=ios) IF (ios /= 0) CALL errore ('FD', 'reading verbatim namelist', ABS(ios) ) prefix=trim(fd_prefix) outdir=trim(fd_outdir) tmp_dir = trimcheck( outdir ) call system('mkdir '//trim(fd_outfile_dir)) endif CALL mp_bcast( outdir, ionode_id, world_comm ) CALL mp_bcast( tmp_dir, ionode_id, world_comm ) CALL mp_bcast( prefix, ionode_id, world_comm ) !reading the xml file call read_xml_file if (ionode) then write(6,*) '**************************************************' write(6,*) '* Info from the preceding pw.x run: *' write(6,*) '**************************************************' write(6,*) '' write(6,*) ' prefix= ',trim(prefix) write(6,*) ' outdir= ',trim(outdir) write(6,*) ' ectuwfc= ',ecutwfc, 'Ry' natx=nat*nrx1*nrx2*nrx3 ALLOCATE(atom_name(nat)) ALLOCATE(atom_namex(natx)) ALLOCATE(taut(3,nat)) ALLOCATE(atomx(3,natx)) ALLOCATE(taux(3,natx)) WRITE( stdout, 100) ibrav, alat, omega, nat, ntyp 100 FORMAT(5X, & & 'bravais-lattice index = ',I12,/,5X, & & 'lattice parameter (alat) = ',F12.4,' a.u.',/,5X, & & 'unit-cell volume = ',F12.4,' (a.u.)^3',/,5X, & & 'number of atoms/cell = ',I12,/,5X, & & 'number of atomic types = ',I12) ! WRITE( stdout, '(/2(3X,3(2X,"celldm(",I1,")=",F11.6),/))' ) & ( i, celldm(i), i = 1, 6 ) ! !lattice vectors in Angs rr = at*alat*bohr_radius_angs r1(:) = rr(:,1) r2(:) = rr(:,2) r3(:) = rr(:,3) WRITE( stdout, '(5X, & & "Lattice vectors: (cart. coord. in Angs)",/, & & 3(15x,"a(",i1,") = (",3f11.6," ) ",/ ) )') (apol, & (rr (ipol, apol) , ipol = 1, 3) , apol = 1, 3) !atoms do na=1,nat atom_name(na)=atm(ityp(na)) enddo do na=1,nat taut(:,na) = tau(:,na)*alat*bohr_radius_angs enddo WRITE( stdout, '(/,5x,"Atomic coordinates")') WRITE( stdout, '(5x,"site n. atom positions (Angs)")') WRITE( stdout, '(6x,i4,8x,a6," tau(",i4,") = (",3f12.7," )")') & (na, atom_name(na), na, (taut(ipol,na), ipol=1,3), na=1,nat) write(6,*) '**************************************************' write(6,*) '*Printing dynamical matrix header --> header.txt *' write(6,*) '1 amu (Ry) = ', amu_ry write(6,*) '**************************************************' OPEN(unit=2,file=trim(fd_outfile_dir)//'/header.txt',status='unknown',form='formatted') WRITE(2,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm if (ibrav==0) then write (2,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3) end if DO nt = 1,ntyp WRITE(2,*) nt," '",atm(nt),"' ",amass(nt)*amu_ry END DO DO na=1,nat WRITE(2,'(2i5,3f18.10)') na,ityp(na),(tau(j,na),j=1,3) END DO write(2,'("F")') close(2) write(6,*) '**************************************************' write(6,*) '*Printing symmetry information and independent atoms' write(6,*) '**************************************************' IF (verbose) THEN WRITE( stdout, '(36x,"s",24x,"frac. trans.")') nsym_is=0 DO isym = 1, nsym WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isym, sname(isym) IF ( ftau(1,isym).NE.0 .OR. ftau(2,isym).NE.0 .OR. & ftau(3,isym).NE.0) THEN ft1 = at(1,1)*ftau(1,isym)/dfftp%nr1 + at(1,2)*ftau(2,isym)/dfftp%nr2 + & at(1,3)*ftau(3,isym)/dfftp%nr3 ft2 = at(2,1)*ftau(1,isym)/dfftp%nr1 + at(2,2)*ftau(2,isym)/dfftp%nr2 + & at(2,3)*ftau(3,isym)/dfftp%nr3 ft3 = at(3,1)*ftau(1,isym)/dfftp%nr1 + at(3,2)*ftau(2,isym)/dfftp%nr2 + & at(3,3)*ftau(3,isym)/dfftp%nr3 WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & & " ) f =( ",f10.7," )")') & isym, (s(1,ipol,isym),ipol=1,3), DBLE(ftau(1,isym))/DBLE(dfftp%nr1) WRITE( stdout, '(17x," (",3(i6,5x), " ) ( ",f10.7," )")') & (s(2,ipol,isym),ipol=1,3), DBLE(ftau(2,isym))/DBLE(dfftp%nr2) WRITE( stdout, '(17x," (",3(i6,5x), " ) ( ",f10.7," )"/)') & (s(3,ipol,isym),ipol=1,3), DBLE(ftau(3,isym))/DBLE(dfftp%nr3) WRITE( stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7, & & " ) f =( ",f10.7," )")') & isym, (sr(1,ipol,isym),ipol=1,3), ft1 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') & (sr(2,ipol,isym),ipol=1,3), ft2 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)') & (sr(3,ipol,isym),ipol=1,3), ft3 ELSE WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " )")') & isym, (s (1, ipol, isym) , ipol = 1,3) WRITE( stdout, '(17x," (",3(i6,5x)," )")') (s(2,ipol,isym), ipol=1,3) WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') (s(3,ipol,isym), ipol=1,3) WRITE( stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7," )")') & isym, (sr (1, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )")') (sr (2, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )"/)') (sr (3, ipol,isym) , ipol = 1, 3) END IF END DO END IF ! find equivalent atoms and determine atoms to be displaced ALLOCATE (ieq(nat,nsym)) allocate (neq(nat)) allocate (seq(nat,nsym)) allocate (atdp(nat)) ieq=0 seq=0 neq=0 atdp=0 natdp = 1 atdp(1)=1 na=1 call equiv_atoms (na,nsym,irt(:,na),ieq(na,:),seq(na,:),neq(na)) outer: do na=2,nat do j=1,na-1 do k=1,neq(j) if(na == ieq(j,k)) then cycle outer end if end do end do call equiv_atoms (na,nsym,irt(:,na),ieq(na,:),seq(na,:),neq(na)) natdp=natdp+1 atdp(natdp)=na end do outer ! bypass for testing if (noatsym) then natdp =nat do j=1,nat atdp(j)=j end do end if write(*,fmt='(a,i0)') 'Number of independent atoms: ',natdp write(*,advance='no',fmt='(a)') 'Atoms to be displaced:' write(*,*) atdp(1:natdp) write(6,*) '**************************************************' write(6,*) '* Info for supercell calculation *' write(6,*) '**************************************************' write(6,*) '' WRITE(6,*) 'a1: ',(r1(j), j=1,3) WRITE(6,*) 'a2: ',(r2(j), j=1,3) WRITE(6,*) 'a3: ',(r3(j), j=1,3) allocate(sxy(nat)) allocate(sxz(nat)) allocate(syz(nat)) allocate(move_sl(3,nat)) ALLOCATE(itypx(natx)) ALLOCATE(ttomx(3,natx)) ALLOCATE(atomx_a0(3,natx)) move_sl = .true. sxy = 0 sxz = 0 syz = 0 ! find if the cartesian displacements are independent (only for symmorphic operations) nax=0 do nr1=1,nrx1 do nr2=1,nrx2 do nr3=1,nrx3 do na=1,nat nax=nax+1 do i=1,3 atomx(i,nax)=taut(i,na)+(nr1-1)*r1(i)+(nr2-1)*r2(i)+(nr3-1)*r3(i) atomx_a0(i,nax)=tau(i,na)+(nr1-1)*at(i,1)+(nr2-1)*at(i,2)+(nr3-1)*at(i,3) enddo atom_namex(nax)=atom_name(na) itypx(nax)=ityp(na) enddo enddo enddo enddo ! define the supercell vectors at(:,1)=nrx1*at(:,1) at(:,2)=nrx2*at(:,2) at(:,3)=nrx3*at(:,3) CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) ) if ( .not.nodispsym ) then IF ( ALLOCATED( irt ) ) DEALLOCATE( irt ) ALLOCATE( irt(48,natx)) do k=1,natdp nb=atdp(k) ! center on the nb atom to find the correct symmetry operations do na=1,natx ttomx(:,na) = atomx_a0(:,na) - atomx_a0(:,nb) end do call find_sym_ifc( natx, ttomx, itypx ) !if (verbose) then ! do na=1,natx ! write(*,'(24i3)') (irt(i,na),i=1,nsym) ! end do ! print*, '=============' !end if if (hex) then d=dhex else d=dcub end if ! find if the cartesian displacements are independent also in the supercell (as it should be!) and ! identify one symmetry operation to rotate forces xy_sl: do isym=1,nsym rd(:,1) = sr(:,1,isym) * d(1,1) + & sr(:,2,isym) * d(2,1) + & sr(:,3,isym) * d(3,1) if (eqdisp(rd(:,1),d(:,2),accep) .and. & ft(1,isym) == 0.d0 .and. & ft(2,isym) == 0.d0 .and. & ft(3,isym) == 0.d0) then if(verbose) write(6,'("on atom",i4," x and y displacements are equivalent for symmetry operation",i4)') nb,isym move_sl(2,nb) = .false. sxy(nb)=isym exit end if end do xy_sl xz_sl: do isym=1,nsym rd(:,1) = sr(:,1,isym) * d(1,1) + & sr(:,2,isym) * d(2,1) + & sr(:,3,isym) * d(3,1) if (eqdisp(rd(:,1),d(:,3),accep) .and. & ft(1,isym) == 0.d0 .and. & ft(2,isym) == 0.d0 .and. & ft(3,isym) == 0.d0) then if(verbose) write(6,'("on atom",i4," x and z displacements are equivalent for symmetry operation",i4)') nb,isym move_sl(3,nb) = .false. sxz(nb)=isym exit end if end do xz_sl yz_sl: do isym=1,nsym rd(:,2) = sr(:,1,isym) * d(1,2) + & sr(:,2,isym) * d(2,2) + & sr(:,3,isym) * d(3,2) if (eqdisp(rd(:,2),d(:,3),accep) .and. & ft(1,isym) == 0.d0 .and. & ft(2,isym) == 0.d0 .and. & ft(3,isym) == 0.d0) then if(verbose) write(6,'("on atom",i4," y and z displacements are equivalent for symmetry operation",i4)') nb,isym move_sl(3,nb) = .false. syz(nb)=isym exit end if end do yz_sl end do end if do_000 = .true. do inn=1,innx do k=1,natdp na=atdp(k) do i=1,3 if (move_sl(i,na)) then taux(:,:) = atomx(:,:) if (inn==1) then taux(i,na) = taux(i,na)+de else taux(i,na) = taux(i,na)-de endif write(cnx,*) inn !cnx=1/2 positive/negative displacement !cna=atomic index within the primitive cell !ci =1,2,3 x,y,z cartesian displacement direction cnx=adjustl(cnx) write(cna,*) na cna=adjustl(cna) write(ci,*) i ci=adjustl(ci) 101 if (do_000) then OPEN(2,FILE=TRIM(fd_outfile_dir)//'/'//trim(fd_outfile)//'.0.0.0'//'.in',FORM='formatted') else file_out=trim(fd_outfile_dir)//'/'//TRIM(fd_outfile)//'.'//TRIM(cnx)//'.'//TRIM(ci)//'.'//TRIM(cna)//'.in' OPEN(2,FILE=TRIM(file_out),FORM='formatted') endif if(.not.disp_only) then !Writing the input file write(2,*) '&CONTROL' write(2,*) 'calculation="scf"' write(2,*) 'tprnfor = .true.' write(2,*) trim(control) write(2,*) '/' write(2,*) '&SYSTEM' write(2,*) 'ibrav = 0' write(2,*) 'nat = ', natx write(2,*) 'ntyp = ', ntyp write(2,*) 'ecutwfc= ',ecutwfc write(2,*) 'ecutrho= ',ecutrho write(2,'(300a)') trim(system2) write(2,*) '/' write(2,*) '&ELECTRONS' write(2,*) trim(electrons) write(2,*) '/' write(2,*) 'ATOMIC_SPECIES' DO nt = 1, ntyp WRITE(2, '(a6,3x,f10.3,6x,a)') & atm(nt), amass(nt),TRIM (psfile(nt)) ENDDO end if write(2,*) 'ATOMIC_POSITIONS {angstrom}' if (do_000) then do nb=1,natx write(2,'(a4,3(f15.9,1x))') atom_namex(nb), atomx(1,nb),atomx(2,nb),atomx(3,nb) enddo else do nb=1,natx write(2,'(a4,3(f15.9,1x))') atom_namex(nb), taux(1,nb),taux(2,nb),taux(3,nb) enddo endif if(.not.disp_only) then call replace_cr(kpoints) write(2,*) trim(kpoints) end if write(2,*) 'CELL_PARAMETERS {angstrom}' WRITE(2,*) (nrx1*r1(j), j=1,3) WRITE(2,*) (nrx2*r2(j), j=1,3) WRITE(2,*) (nrx3*r3(j), j=1,3) CLOSE(2) if (do_000) then do_000=.false. go to 101 endif end if enddo enddo enddo END IF call stop_pp stop end program fd subroutine replace_cr(control) character(300),intent(inout) :: control character(300) :: control_split='' character :: letter integer :: i do i=1,len(trim(control)) letter = control(i:i) if (letter.eq.'*') then control_split(i:i)=char(10) else control_split(i:i)=control(i:i) endif enddo control=control_split end subroutine replace_cr subroutine equiv_atoms(na,nsym,example,res,pos,k) implicit none integer :: nsym integer :: example(nsym),na ! The input integer :: res(nsym),pos(nsym) ! The output integer :: k ! The number of unique elements integer :: i, j k = 1 res(1) = example(1) pos(1) = 1 outer: do i=2,size(example) do j=1,k if (res(j) == example(i) .or. example(i) == na) then ! Found a match so start looking again cycle outer end if end do ! No match found so add it to the output k = k + 1 res(k) = example(i) pos(k) = i end do outer write(*,advance='no',fmt='(a,i0,a,i0,a)') 'Atom ',na, ' has ',k,' equivalent(s): ' write(*,*) res(1:k) write(*,advance='no',fmt='(a)') 'for symmetry operation(s): ' write(*,*) pos(1:k) end subroutine equiv_atoms !----------------------------------------------------------------------- logical function eqdisp (x, y, accep ) !----------------------------------------------------------------------- ! ! This function test if the difference x-y is zero ! x, y = 3d vectors ! USE kinds implicit none real(DP), intent(in) :: x (3), y (3), accep ! eqdisp = abs( x(1)-y(1) ) < accep .and. & abs( x(2)-y(2) ) < accep .and. & abs( x(3)-y(3) ) < accep ! return end function eqdisp PHonon/FD/run_fd0000644000175000017500000000275012341332530012030 0ustar mbamba#!/bin/bash #Same than in fd.in fd_outfile=displaced IN_DIR='./fd_files/' OUT_DIR='./fd_files/' FORCEDIR='./fd_forces/' pw_exe='../../../../bin/pw.x' #check directories if [ ! -d "${IN_DIR}" ]; then echo ERROR: ${IN_DIR} does not exist exit fi if [ ! -d "${OUT_DIR}" ]; then mkdir -p ${OUT_DIR} fi if [ ! -d "${FORCEDIR}" ]; then mkdir -p ${FORCEDIR} fi # scf calculation of the displaced macrocells #x,y,z displacements #atomic_index within original unit cell (two Si atoms) #positive/negative displacement for i in $(seq 1 3); do for n in $(seq 1 2); do for m in $(seq 1 2 ); do echo running serial pw.x on ${fd_outfile}.$m.$i.$n.in $pw_exe < $IN_DIR/${fd_outfile}.$m.$i.$n.in > $OUT_DIR/${fd_outfile}.$m.$i.$n.out; done done done # scf calculation of the reference macrocell (no displacement) echo running serial pw.x on ${fd_outfile}.0.0.0.in $pw_exe < $IN_DIR/${fd_outfile}.0.0.0.in > $OUT_DIR/${fd_outfile}.0.0.0.out # extract forces grep 'force = ' $OUT_DIR/${fd_outfile}.0.0.0.out | grep ' atom ' > forces awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.0.0.0 rm forces for i in `seq 1 3 ` ; do for n in `seq 1 2 ` ; do for m in `seq 1 2 ` ; do grep 'force = ' $OUT_DIR/${fd_outfile}.$m.$i.$n.out | grep ' atom ' > forces awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.$m.$i.$n rm forces done done done PHonon/FD/fd_ef.f900000644000175000017500000003740712341332530012222 0ustar mbamba!----------------------------------------------------------------------- program fd_raman !----------------------------------------------------------------------- use constants use io_files, ONLY : prefix, tmp_dir, outdir use io_files, ONLY : psfile, pseudo_dir use io_global, ONLY : stdout, ionode, ionode_id USE mp_global, ONLY : mp_startup USE environment,ONLY : environment_start USE mp, ONLY : mp_bcast USE cell_base, ONLY : tpiba2, alat,omega, at, bg, ibrav, celldm USE ions_base, ONLY : amass, nat, atm, zv, tau, ntyp => nsp, ityp USE kinds, ONLY : dp USE wvfct, ONLY : ecutwfc USE symm_base, ONLY : nsym, nsym_ns, nsym_na, invsym, s, sr, & t_rev, ftau, sname USE symme USE rap_point_group, ONLY : code_group, nclass, nelem, elem, & which_irr, char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, & which_irr_so, char_mat_so, name_rap_so, name_class_so, d_spin, & name_class_so1 USE rap_point_group_is, ONLY : nsym_is, sr_is, ftau_is, d_spin_is, & gname_is, sname_is, code_group_is USE fft_base, ONLY : dfftp USE parser, ONLY : field_count, read_line, get_field, parse_unit implicit none character(len=9) :: code = 'FD_RAMAN' integer :: ios CHARACTER(LEN=256), EXTERNAL :: trimcheck character(len=200) :: pp_file logical :: uspp_spsi, ascii, single_file, raw, disp_only INTEGER :: apol, na, nt integer :: nrx1,nrx2,nrx3,nr1,nr2,nr3,nb,nax,natx,inn real(kind=dp) :: r1(3),r2(3),r3(3),rr(3,3) INTEGER :: nclass_ref ! The number of classes of the point group INTEGER :: isym, ipol REAL (dp) :: ft1, ft2, ft3 integer :: npol, npol_rm, npol1_rm, npol_eps, npol_zeu integer :: ndiag,noffd,nmod,npol1 integer :: i,j,p,k,ii,jj,n real*8, allocatable :: F0(:,:),dechi(:,:,:,:),Fd(:,:,:,:),dechi_u(:,:,:,:) real*8, allocatable :: Fij(:,:,:,:),alpha(:,:,:),u(:,:,:),ui(:,:,:) real*8 :: de, de_raman, de_zeu, de_eps,conv,ry,a0 CHARACTER(50) :: filemodes logical :: lalpha,lpuma real*8, allocatable :: pol0(:),pol(:,:,:),eps(:,:) real*8, allocatable :: zeta(:,:,:) real*8 :: sum CHARACTER(len=2) :: prog ! calling program ( PW, CP, WA ) CHARACTER(len=256) :: input_line CHARACTER(len=80) :: card CHARACTER(len=1), EXTERNAL :: capital LOGICAL :: tend, verbose NAMELIST /inputfd/ prefix,npol_rm, npol_eps, npol_zeu, ndiag,noffd,nmod,npol1,lpuma, & de_raman, de_eps, de_zeu, filemodes, verbose lalpha = .true. lpuma = .false. npol_rm=4 npol1 = 2 npol_eps=2 npol_zeu=2 ndiag=3 noffd=3 de_raman=1.0 de_eps=1.0 de_zeu=1.0 filemodes=' ' verbose=.false. ! define conversion constant conv=BOHR_RADIUS_ANGS**2 CALL mp_startup ( ) CALL environment_start ( code ) IF ( ionode ) THEN CALL input_from_file ( ) READ(5,inputfd,IOSTAT=ios) endif if (filemodes .eq. ' ') lalpha=.false. !reading the xml file call read_file if (ionode) then write(6,*) '**************************************************' write(6,*) '* Info from the preceding pw.x run: *' write(6,*) '**************************************************' write(6,*) '' write(6,*) ' prefix= ',trim(prefix) write(6,*) ' outdir= ',trim(outdir) write(6,*) ' ectuwfc= ',ecutwfc, 'Ry' WRITE( stdout, 199) ibrav, alat, omega, nat, ntyp 199 FORMAT(5X, & & 'bravais-lattice index = ',I12,/,5X, & & 'lattice parameter (alat) = ',F12.4,' a.u.',/,5X, & & 'unit-cell volume = ',F12.4,' (a.u.)^3',/,5X, & & 'number of atoms/cell = ',I12,/,5X, & & 'number of atomic types = ',I12) ! WRITE( stdout, '(/2(3X,3(2X,"celldm(",I1,")=",F11.6),/))' ) & ( i, celldm(i), i = 1, 6 ) ! !lattice vectors in Angs rr = at*alat*bohr_radius_angs r1(:) = rr(:,1) r2(:) = rr(:,2) r3(:) = rr(:,3) WRITE( stdout, '(5X, & & "Lattice vectors: (cart. coord. in Angs)",/, & & 3(15x,"a(",i1,") = (",3f11.6," ) ",/ ) )') (apol, & (rr (ipol, apol) , ipol = 1, 3) , apol = 1, 3) !atoms WRITE( stdout, '(/,5x,"Atomic coordiantes")') WRITE( stdout, '(5x,"site n. atom positions (Angs)")') WRITE( stdout, '(6x,i4,8x,a6," tau(",i4,") = (",3f12.7," )")') & (na, atm(ityp(na)), na, (tau(ipol,na)*alat*0.5291772, ipol=1,3), na=1,nat) !symmetries IF (verbose) THEN write(6,*) WRITE( stdout, '(36x,"s",24x,"frac. trans.")') nsym_is=0 DO isym = 1, nsym WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isym, sname(isym) IF ( ftau(1,isym).NE.0 .OR. ftau(2,isym).NE.0 .OR. & ftau(3,isym).NE.0) THEN ft1 = at(1,1)*ftau(1,isym)/dfftp%nr1 + at(1,2)*ftau(2,isym)/dfftp%nr2 + & at(1,3)*ftau(3,isym)/dfftp%nr3 ft2 = at(2,1)*ftau(1,isym)/dfftp%nr1 + at(2,2)*ftau(2,isym)/dfftp%nr2 + & at(2,3)*ftau(3,isym)/dfftp%nr3 ft3 = at(3,1)*ftau(1,isym)/dfftp%nr1 + at(3,2)*ftau(2,isym)/dfftp%nr2 + & at(3,3)*ftau(3,isym)/dfftp%nr3 WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & & " ) f =( ",f10.7," )")') & isym, (s(1,ipol,isym),ipol=1,3), DBLE(ftau(1,isym))/DBLE(dfftp%nr1) WRITE( stdout, '(17x," (",3(i6,5x), " ) ( ",f10.7," )")') & (s(2,ipol,isym),ipol=1,3), DBLE(ftau(2,isym))/DBLE(dfftp%nr2) WRITE( stdout, '(17x," (",3(i6,5x), " ) ( ",f10.7," )"/)') & (s(3,ipol,isym),ipol=1,3), DBLE(ftau(3,isym))/DBLE(dfftp%nr3) WRITE( stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7, & & " ) f =( ",f10.7," )")') & isym, (sr(1,ipol,isym),ipol=1,3), ft1 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') & (sr(2,ipol,isym),ipol=1,3), ft2 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)') & (sr(3,ipol,isym),ipol=1,3), ft3 ELSE WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " )")') & isym, (s (1, ipol, isym) , ipol = 1,3) WRITE( stdout, '(17x," (",3(i6,5x)," )")') (s(2,ipol,isym), ipol=1,3) WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') (s(3,ipol,isym), ipol=1,3) WRITE( stdout, '(1x,"cart. ",3x,"s(",i2,") = (",3f11.7," )")') & isym, (sr (1, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )")') (sr (2, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )"/)') (sr (3, ipol,isym) , ipol = 1, 3) END IF END DO END IF end if 100 CALL read_line( input_line, end_of_file=tend ) ! IF( tend ) GOTO 120 IF( input_line == ' ' .OR. input_line(1:1) == '#' .OR. & input_line(1:1) == '!' ) GOTO 100 ! READ (input_line, *) card ! DO i = 1, len_trim( input_line ) input_line( i : i ) = capital( input_line( i : i ) ) ENDDO IF ( trim(card) == 'RAMAN_TENSOR') THEN ! read forces from input card "RAMAN_TENSOR" ! Arrigo Calzolari's convention (to be automated) ! ! npol (lpuma) = 1,2,3,4, --> -2h, -h, +h, +2h ! npol (else) = 1,2,3,4, --> -1-1, +1+1, +1,-1, -1+1 ! npol1 (else) = 1,2 --> -h, h ! ndiag = 1,2,3 --> Ex, Ey, Ez ! noffd = 1,2,3 --> Exy, Exz, Eyz npol=npol_rm allocate(F0(3,nat)) allocate(dechi(3,3,3,nat)) if (lpuma) then allocate(Fd(npol,ndiag,3,nat)) else allocate(Fd(npol1,ndiag,3,nat)) end if allocate(Fij(npol,noffd,3,nat)) F0(:,:)=0.0d0 dechi(:,:,:,:)=0.0d0 Fd(:,:,:,:)=0.0d0 Fij(:,:,:,:)=0.0d0 ! read data from input do i=1,nat read(5,*) (F0(k,i), k=1,3) end do do ii=1,ndiag do p=1,npol1 do i=1,nat read(5,*) (Fd(p,ii,k,i), k=1,3) end do enddo end do do ii=1,noffd do p=1,npol do i=1,nat read(5,*) (Fij(p,ii,k,i), k=1,3) end do enddo end do dechi(:,:,:,:)=0.0d0 de=de_raman do i=1,nat do ii=1,3 do k=1,3 if (lpuma) then dechi(ii,ii,k,i)=(-1.0*Fd(1,ii,k,i)+16.0*Fd(2,ii,k,i)-30.0*F0(i,k)+16.0*Fd(3,ii,k,i) & -1.0*Fd(4,ii,k,i))/(12.*de**2) else dechi(ii,ii,k,i)=(Fd(1,ii,k,i)-2*F0(i,k)+Fd(2,ii,k,i))/(de**2) end if end do end do end do ! construct d chi/dE1dE2 IF (verbose) THEN write(6,*) '**************************************************' WRITE( stdout, '("unsymmetrized Raman tensor")') write(6,*) '**************************************************' END IF do i=1,nat do k=1,3 if (lpuma) then dechi(1,2,k,i) = (-1.0*Fij(1,1,k,i)+16.0*Fij(2,1,k,i)-30.0*F0(i,k)+16.0*Fij(3,1,k,i) & -1.0*Fij(4,1,k,i))/(12.0*de**2) dechi(1,2,k,i) = 0.5*dechi(1,2,k,i)-0.5*dechi(1,1,k,i)-0.5*dechi(2,2,k,i) dechi(2,1,k,i) = dechi(1,2,k,i) dechi(1,3,k,i) = (-1.0*Fij(1,2,k,i)+16.0*Fij(2,2,k,i)-30.0*F0(i,k)+16.0*Fij(3,2,k,i) & -1.0*Fij(4,2,k,i))/(12.0*de**2) dechi(1,3,k,i) = 0.5*dechi(1,3,k,i)-0.5*dechi(1,1,k,i)-0.5*dechi(3,3,k,i) dechi(3,1,k,i) = dechi(1,3,k,i) dechi(2,3,k,i) = (-1.0*Fij(1,3,k,i)+16.0*Fij(2,3,k,i)-30.0*F0(i,k)+ 16.0*Fij(3,3,k,i) & -1.0*Fij(4,3,k,i))/(12.0*de**2) dechi(2,3,k,i) = 0.5*dechi(2,3,k,i)-0.5*dechi(2,2,k,i)-0.5*dechi(3,3,k,i) dechi(3,2,k,i) = dechi(2,3,k,i) else dechi(1,2,k,i) = (Fij(1,1,k,i)+Fij(2,1,k,i)-Fij(3,1,k,i)-Fij(4,1,k,i))/(4*de**2) dechi(2,1,k,i) = dechi(1,2,k,i) dechi(1,3,k,i) = (Fij(1,2,k,i)+Fij(2,2,k,i)-Fij(3,2,k,i)-Fij(4,2,k,i))/(4*de**2) dechi(3,1,k,i) = dechi(1,3,k,i) dechi(2,3,k,i) = (Fij(1,3,k,i)+Fij(2,3,k,i)-Fij(3,3,k,i)-Fij(4,3,k,i))/(4*de**2) dechi(3,2,k,i) = dechi(2,3,k,i) end if end do end do do i=1,nat do ii=1,3 do jj=1,3 do k=1,3 dechi(ii,jj,k,i)=dechi(ii,jj,k,i)/omega ! *(-1.0d0) end do end do end do end do IF (verbose) THEN do i=1,nat do k = 1, 3 write (6,'(5x,"atom # ",i4," pol.",i3)') i,k do ii =1,3 write(6,43) (dechi(ii,jj,k,i)*omega, jj=1,3) end do end do write(6,*)' ' end do END IF write(6,*) '**************************************************' WRITE( stdout, '("Raman tensor (A^2)")') write(6,*) '**************************************************' ! convert in crystal coordinates do na = 1,nat call cart_to_crys_mat3 ( dechi(1,1,1,na) ) end do call symtensor3( nat, dechi) do i=1,nat do ii=1,3 do jj=1,3 do k=1,3 dechi(ii,jj,k,i)=conv*omega*dechi(ii,jj,k,i) end do end do end do end do do i=1,nat do k = 1, 3 write (6,'(5x,"atom # ",i4," pol.",i3)') i,k do ii =1,3 write(6,34) (dechi(ii,jj,k,i), jj=1,3) end do end do write(6,*)' ' end do if (lalpha) then write(6,*) '**************************************************' WRITE( stdout, '("Raman alpha tensor")') write(6,*) '**************************************************' nmod=3*nat allocate (u(nmod,3,nat)) allocate (ui(nmod,3,nat)) allocate(alpha(3,3,nmod)) allocate(dechi_u(3,3,3,nat)) alpha(:,:,:)=0.0d0 u(:,:,:)=0.0d0 ! read normalized eigenmodes from matdyn.modes open (2,file=TRIM(filemodes),form='formatted') read(2,*) read(2,*) read(2,*) read(2,*) do n=1,nmod read (2,*) do i=1,nat read(2,'(1x,1x,3 (f10.6,1x,f10.6,3x),1x)') (u(n,k,i),ui(n,k,i),k=1,3) do k=1,3 u(n,i,k)=u(n,k,i)/Sqrt(amass(ityp(i))) end do end do end do close(2) do n=1,nmod do ii=1,3 do jj=1,3 do i=1,nat do k=1,3 dechi_u(ii,jj,k,i)=dechi(ii,jj,k,i)*u(n,k,i) alpha(ii,jj,n)=alpha(ii,jj,n)+dechi_u(ii,jj,k,i) end do end do alpha(ii,jj,n)=Sqrt(omega)*alpha(ii,jj,n) end do end do end do write(6,*)'' do n=1,nmod write(6,*) n do ii=1,3 write(6,43) (alpha(ii,jj,n), jj=1,3) end do end do deallocate(u,alpha,dechi_u) end if 32 format(a,i5,a,i5) 43 format(3f12.6) 34 format(3e24.12) deallocate(F0,dechi,Fd,Fij) ELSEIF ( trim(card) == 'DIELECTRIC_TENSOR') THEN write(6,*) '**************************************************' WRITE( stdout, '("Dielectric tensor")') write(6,*) '**************************************************' npol=npol_eps allocate (pol0(3)) allocate (pol(npol,3,3)) allocate (eps(3,3)) ! pol0=0.0d0 de=de_eps*omega read(5,*) (pol0(i),i=1,3) do i=1,3 if (Abs (pol0(i)) .lt. conv) pol0(i)=0.0d0 end do ! pol=0.0d0 do p=1,npol do i=1,3 read(5,*) (pol(p,i,j), j=1,3) end do end do ! do i=1,3 do j=1,3 if (npol==2) then eps(i,j)=(pol(1,i,j)-pol0(j))-(pol(2,i,j)-pol0(j)) eps(i,j)=2*pi*eps(i,j)/de else eps(i,j)=(pol(1,i,j)-pol0(j)) eps(i,j)=4*pi*eps(i,j)/de end if if (i==j) eps(i,j)=eps(i,j)+1.0 end do end do ! call symmatrix ( eps ) do i=1,3 write(6,33) (eps(i,j),j=1,3) end do 33 format(3f10.4) deallocate(pol0,pol,eps) ELSEIF ( trim(card) == 'BORN_CHARGES') THEN write(6,*) '**************************************************' WRITE( stdout, '("Born effective charges")') write(6,*) '**************************************************' ! npol=1 --> code reads forces due to Efield along ! x,y,z directions. In this exact order. ! npol=2 --> code reads forces due to Efield along ! x,y,z,-x,-y,-z (in this order) npol=npol_zeu de=de_zeu*sqrt(2.0d0) allocate (F0(nat,3)) allocate (Fij(npol,nat,3,3)) allocate (zeta(3,3,nat)) F0(:,:)=0.0d0 Fij(:,:,:,:)=0.0d0 zeta=0.0d0 do k=1,nat read(5,*) (F0(k,j),j=1,3) end do do p=1,npol do i=1,3 ! 3 --> x,y,z do k=1,nat read(5,*) (Fij(p,k,i,j), j=1,3) end do end do end do do k=1,nat do i=1,3 do j=1,3 if (npol==2) then zeta(i,j,k)=(Fij(1,k,i,j)-F0(k,j))-(Fij(2,k,i,j)-F0(k,j)) zeta(i,j,k)=0.5*zeta(i,j,k)/de else zeta(i,j,k)=(Fij(1,k,i,j)-F0(k,j)) zeta(i,j,k)=zeta(i,j,k)/de end if end do end do end do ! impose ASR do i=1,3 do j=1,3 sum=0.0d0 do k=1,nat sum = sum + zeta(i,j,k) end do do k=1,nat zeta(i,j,k) = zeta(i,j,k) - sum/nat end do end do end do ! symmetrize call symtensor (nat, zeta) do k=1,nat write(6,54) 'atom ', k do i=1,3 write(6,53) (zeta(i,j,k),j=1,3) end do end do 53 format(3f14.8) 54 format(a,2x,i5) deallocate(F0,Fij,zeta) ELSE ! IF ( ionode ) & WRITE( stdout,'(A)') 'Warning: card '//trim(input_line)//' ignored' ! END IF GO TO 100 120 CONTINUE end program fd_raman SUBROUTINE cart_to_crys_mat3 ( mat3 ) !----------------------------------------------------------------------- ! USE kinds, ONLY : dp USE cell_base, ONLY : at IMPLICIT NONE ! REAL(DP), intent(INOUT) :: mat3(3,3,3) ! REAL(DP) :: work(3,3,3) INTEGER :: i,j,k,l,m,n ! work(:,:,:) = 0.0d0 DO i = 1, 3 DO j = 1, 3 DO k = 1, 3 DO l = 1, 3 DO m = 1, 3 DO n = 1, 3 work (i, j, k) = work (i, j, k) + & mat3 (l, m, n) * at (l, i) * at (m, j) * at (n, k) END DO END DO END DO END DO END DO END DO mat3(:,:,:) = work (:,:,:) ! END SUBROUTINE cart_to_crys_mat3 PHonon/FD/fd_ifc.f900000644000175000017500000006714412341332530012372 0ustar mbamba!========================================== !* File Name : fd_ifc.f90 !* Creation Date : 25-12-2012 !* Last Modified : Wed Jan 29 09:50:17 2014 !* Created By : Marco Buongiorno Nardelli !========================================== program fd_ifc use constants, ONLY : pi, bohr_radius_angs, amu_au, amu_ry use io_files, ONLY : prefix, tmp_dir, outdir use io_files, ONLY : psfile, pseudo_dir use io_global, ONLY : stdout, ionode, ionode_id USE mp_global, ONLY : mp_startup,mp_global_end USE environment,ONLY : environment_start,environment_end USE mp, ONLY : mp_bcast USE cell_base, ONLY : tpiba2, alat,omega, at, bg, ibrav, celldm USE ions_base, ONLY : amass, nat, nat, atm, zv, tau, ntyp => nsp, ityp USE kinds, ONLY : dp USE wvfct, ONLY : ecutwfc USE symm_base USE symme USE rap_point_group, ONLY : code_group, nclass, nelem, elem, & which_irr, char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_so, ONLY : nrap, nelem_so, elem_so, has_e, & which_irr_so, char_mat_so, name_rap_so, name_class_so, d_spin, & name_class_so1 USE rap_point_group_is, ONLY : nsym_is, sr_is, ftau_is, d_spin_is, & gname_is, sname_is, code_group_is USE fft_base, ONLY : dfftp implicit none character(len=9) :: code = 'FD_IFC' CHARACTER(4), ALLOCATABLE :: atom_name(:) CHARACTER(50) :: fileout, file_out, file_in, file_force, file_force3, file_rmsd CHARACTER(50) :: cna,ci,cnb,cj,cnc,ck,cbx,cr,cs,ttemp,cnx INTEGER :: na, nb, nc, i, j, k, n, ierr, idum, nrx, nrh, nbx, nr, nrr, natx, nax, ncx, ns, nave, ntemp,inn,innx INTEGER :: nrx1, nrx2, nrx3, nrr1, nrr2, nrr3, nr1, nr2, nr3, nbb, nr1a,nr2a,nr3a,nr1b,nr2b,nr3b, nat_0 REAL(KIND=DP) :: de, d_ave, d_ave_ave,sumd3, msdtot, phi_ijj, phi_ikk,phiddum REAL(KIND=DP), ALLOCATABLE :: temp(:) REAL(KIND=DP), ALLOCATABLE :: rmsd(:,:) REAL(KIND=DP), ALLOCATABLE :: force0(:,:) REAL(KIND=DP), ALLOCATABLE :: force(:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: fforce(:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: phid(:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: phid_symm(:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: force3_11(:,:,:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: force3_12(:,:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: force3(:,:,:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: phid3(:,:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: phidD3(:,:,:,:,:,:) REAL(KIND=DP), ALLOCATABLE :: phid_symm3(:,:,:,:,:,:) INTEGER, ALLOCATABLE :: inat(:,:,:,:) INTEGER, ALLOCATABLE :: ieq(:,:),seq(:,:),neq(:), atdp(:), sydp(:) LOGICAL :: atom_in_list real(kind=dp) :: r1(3),r2(3),r3(3),rr(3,3),bg_0(3,3),at_0(3,3) REAL(KIND=DP), ALLOCATABLE :: taut(:,:) INTEGER :: ipol, apol, natdp, ios INTEGER :: nclass_ref ! The number of classes of the point group INTEGER :: isym INTEGER, ALLOCATABLE :: sxy(:), sxz(:), syz(:) REAL (dp) :: ft1, ft2, ft3 REAL (dp) :: d(3,3),rd(3,3),dhex(3,3), dcub(3,3), dhexm1(3,3), da, tmp(3) REAL (dp) :: accep=1.0d-5 LOGICAL, ALLOCATABLE :: move_sl(:,:) LOGICAL, EXTERNAL :: eqdisp REAL(KIND=DP), ALLOCATABLE :: atomx(:,:), ttomx(:,:) integer, ALLOCATABLE :: itypx(:) REAL(KIND=DP), PARAMETER :: k_B=8.6173324d-5/13.60658 LOGICAL :: ld3, verbose, offdiagonal, nodispsym, lforce0,hex, noatsym real(DP), PARAMETER :: sin3 = 0.866025403784438597d0, cos3 = 0.5d0, & msin3 =-0.866025403784438597d0, mcos3 = -0.5d0 data dcub/ 1.d0, 0.d0, 0.d0, 0.d0, 1.d0, 0.d0, 0.d0, 0.d0, 1.d0/ data dhex/ 1.d0, 0.d0, 0.d0, mcos3, sin3, 0.d0, 0.d0, 0.d0, 1.d0/ ! ! input namelist ! NAMELIST /input/ prefix, de, nrx, nrx1, nrx2, nrx3, ld3, file_force, file_force3, file_out, file_rmsd, verbose, & offdiagonal, innx, nodispsym, lforce0,hex,noatsym CALL mp_startup ( ) CALL environment_start ( code ) prefix=' ' nrx1 = 1 nrx2 = 1 nrx2 = 1 innx=2 de = 0.002 ! in Angstrom verbose =.false. offdiagonal=.false. file_rmsd = ' ' file_force = ' ' file_force3 = ' ' file_out = ' ' nodispsym=.true. noatsym=.false. ld3 = .false. lforce0=.true. hex=.false. CALL input_from_file ( ) READ(5,input,IOSTAT=ios) IF (ios /= 0) CALL errore ('FD_IFC', 'reading input namelist', ABS(ios) ) !reading the xml file call read_xml_file if (verbose) then write(6,*) '**************************************************' write(6,*) '* Info from the preceding pw.x run: *' write(6,*) '**************************************************' write(6,*) '' write(6,*) ' prefix= ',trim(prefix) write(6,*) ' outdir= ',trim(outdir) write(6,*) ' ectuwfc= ',ecutwfc, 'Ry' ALLOCATE(atom_name(nat)) ALLOCATE(taut(3,nat)) WRITE( stdout, '(i4,2f12.6,2i4)') ibrav, alat, omega, nat, ntyp ! WRITE( stdout, '(/2(3X,3(2X,"celldm(",I1,")=",F11.6),/))' ) & ( i, celldm(i), i = 1, 6 ) ! !lattice vectors in Angs rr = at*alat*bohr_radius_angs r1(:) = rr(:,1) r2(:) = rr(:,2) r3(:) = rr(:,3) WRITE( stdout, '(5X, & & "Lattice vectors: (cart. coord. in Angs)",/, & & 3(15x,"a(",i1,") = (",3f11.6," ) ",/ ) )') (apol, & (rr (ipol, apol) , ipol = 1, 3) , apol = 1, 3) !atoms do na=1,nat atom_name(na)=atm(ityp(na)) enddo do na=1,nat taut(:,na) = tau(:,na)*alat*bohr_radius_angs enddo WRITE( stdout, '(/,5x,"Atomic coordiantes")') WRITE( stdout, '(5x,"site n. atom positions (Angs)")') WRITE( stdout, '(6x,i4,8x,a6," tau(",i4,") = (",3f12.7," )")') & (na, atom_name(na), na, (taut(ipol,na), ipol=1,3), na=1,nat) deallocate(atom_name) deallocate(taut) end if IF (nat == 0) stop 'no atoms!' ! find equivalent atoms and check that forces have been calculated write(6,*) '' write(6,*) '**************************************************' write(6,*) '* Info on equivalent atoms and displacements: *' write(6,*) '**************************************************' write(6,*) '' ALLOCATE (ieq(nat,nsym)) allocate (neq(nat)) allocate (seq(nat,nsym)) allocate (atdp(nat)) ieq=0 seq=0 neq=0 atdp=0 natdp = 1 atdp(1)=1 na=1 ! natdp # of non equivalent atoms ! atdp(natdp) index of non equivalent atoms ! neq(na) # of atoms equivalent to na (including na itself (identity always isym=1)) ! ieq(na,1:neq(na)) list of equivalent atoms (including identity) => ieq(na,2:neq(na)) are the ! equivalent atoms (ieq(na,1) is displaced, the others are not) ! seq(na,1:neq(na)) list of symmetry operations for equivalent atoms (including identity, seq(na,1)) => ! seq(na,2:neq(na)) are the operations that map equivalent atoms in the displaced one call equiv_atoms (na,nsym,irt(:,na),ieq(na,:),seq(na,:),neq(na)) outer: do na=2,nat do j=1,na-1 do k=1,neq(j) if(na == ieq(j,k)) then cycle outer end if end do end do call equiv_atoms (na,nsym,irt(:,na),ieq(na,:),seq(na,:),neq(na)) natdp=natdp+1 atdp(natdp)=na end do outer if (noatsym) then natdp =nat do j=1,nat atdp(j)=j end do end if write(*,fmt='(a,i0)') 'Number of independent atoms: ',natdp write(*,advance='no',fmt='(a)') 'Read forces for displaced atom(s):' write(*,*) atdp(1:natdp) natx=nat*nrx1*nrx2*nrx3 ! define equivalent atoms in the supercell ! the indexing has to match the order of the atoms in the supercell constructed in fd.f90 allocate (inat(nat,nrx1,nrx2,nrx3)) nax=0 do nr1=1,nrx1 do nr2=1,nrx2 do nr3=1,nrx3 do na=1,nat nax=nax+1 inat(na,nr1,nr2,nr3)=nax end do end do end do end do allocate (force0(3,natx)) de=de/0.529177 ! de is read in A and used in bohr. ! read forces for null displacements (residual) force0(:,:)=0.d0 if (lforce0) then i=0 na=0 write(cna,*) na cna=adjustl(cna) write(ci,*) i ci=adjustl(ci) file_in=TRIM(file_force)//'.'//TRIM(ci)//'.'//TRIM(cna)//'.'//TRIM(cna) OPEN(2,FILE=TRIM(file_in),FORM='formatted') do nb=1,natx read(2,*) force0(1,nb),force0(2,nb),force0(3,nb) end do CLOSE(2) end if nat_0=nat allocate (force(innx,3,3,natx,nat_0)) allocate(sxy(nat_0)) allocate(sxz(nat_0)) allocate(syz(nat_0)) allocate(move_sl(3,nat_0)) move_sl = .true. sxy = 0 sxz = 0 syz = 0 if(verbose) then write(6,*) '' write(6,*) '**************************************************' write(6,*) '* Info on supercell geometry: *' write(6,*) '**************************************************' write(6,*) '' end if ALLOCATE(itypx(natx)) ALLOCATE(atomx(3,natx)) ALLOCATE(ttomx(3,natx)) nax=0 do nr1=1,nrx1 do nr2=1,nrx2 do nr3=1,nrx3 do na=1,nat_0 nax=nax+1 do i=1,3 atomx(i,nax)=tau(i,na)+(nr1-1)*at(i,1)+(nr2-1)*at(i,2)+(nr3-1)*at(i,3) enddo itypx(nax)=ityp(na) enddo enddo enddo enddo if (verbose) then WRITE( stdout, '(/,5x,"Atomic coordiantes")') WRITE( stdout, '(5x,"site n. atom positions (alat)")') WRITE( stdout, '(6x,i4,8x,a6," tau(",i4,") = (",3f12.7," )")') & (na, atm(itypx(na)), na, (atomx(ipol,na), ipol=1,3), na=1,natx) end if ! define the supercell vectors at(:,1)=nrx1*at(:,1) at(:,2)=nrx2*at(:,2) at(:,3)=nrx3*at(:,3) CALL recips( at(1,1), at(1,2), at(1,3), bg(1,1), bg(1,2), bg(1,3) ) if ( .not.nodispsym ) then IF ( ALLOCATED( irt ) ) DEALLOCATE( irt ) ALLOCATE( irt(48,natx)) do k=1,natdp nb=atdp(k) ! center on the nb atom to find the correct symmetry operations do na=1,natx ttomx(:,na) = atomx(:,na) - atomx(:,nb) end do call find_sym_ifc( natx, ttomx, itypx ) !if (verbose) then !do na=1,natx !write(*,'(24i3)') (irt(i,na),i=1,nsym) !end do !print*, '=============' !end if if (hex) then d=dhex call invmat (3, dhex, dhexm1, da) else d=dcub end if ! find if the cartesian displacements are independent also in the supercell (as it should be!) and identify one ! symmetry operation to rotate forces xy_sl: do isym=1,nsym rd(:,1) = sr(:,1,isym) * d(1,1) + & sr(:,2,isym) * d(2,1) + & sr(:,3,isym) * d(3,1) if (eqdisp(rd(:,1),d(:,2),accep) .and. & ft(1,isym) == 0.d0 .and. & ft(2,isym) == 0.d0 .and. & ft(3,isym) == 0.d0) then write(6,'("on atom",i4," x and y displacements are equivalent for symmetry operation ",i4)') nb,isym move_sl(2,nb) = .false. sxy(nb)=isym exit end if end do xy_sl xz_sl: do isym=1,nsym rd(:,1) = sr(:,1,isym) * d(1,1) + & sr(:,2,isym) * d(2,1) + & sr(:,3,isym) * d(3,1) if (eqdisp(rd(:,1),d(:,3),accep) .and. & ft(1,isym) == 0.d0 .and. & ft(2,isym) == 0.d0 .and. & ft(3,isym) == 0.d0) then write(6,'("on atom",i4," x and z displacements are equivalent for symmetry operation ",i4)') nb,isym move_sl(3,nb) = .false. sxz(nb)=isym exit end if end do xz_sl yz_sl: do isym=1,nsym rd(:,2) = sr(:,1,isym) * d(1,2) + & sr(:,2,isym) * d(2,2) + & sr(:,3,isym) * d(3,2) if (eqdisp(rd(:,2),d(:,3),accep) .and. & ft(1,isym) == 0.d0 .and. & ft(2,isym) == 0.d0 .and. & ft(3,isym) == 0.d0) then write(6,'("on atom",i4," y and z displacements are equivalent for symmetry operation ",i4)') nb,isym move_sl(3,nb) = .false. syz(nb)=isym exit end if end do yz_sl end do end if ! read forces and complete missing polarizations force(:,:,:,:,:)=0.d0 do inn=1,innx do k=1,natdp nb=atdp(k) do j=1,3 if (move_sl(j,nb)) then write(cnx,*) inn cnx=adjustl(cnx) write(cnb,*) nb cnb=adjustl(cnb) write(cj,*) j cj=adjustl(cj) file_in=TRIM(file_force)//'.'//TRIM(cnx)//'.'//TRIM(cj)//'.'//TRIM(cnb) print*, 'reading ',file_in OPEN(2,FILE=TRIM(file_in),FORM='formatted') do na=1,natx read(2,*) force(inn,1,j,na,nb),force(inn,2,j,na,nb),force(inn,3,j,na,nb) do i=1,3 force(inn,i,j,na,nb)=force(inn,i,j,na,nb)-force0(i,na) end do end do CLOSE(2) end if end do end do end do ! rotate forces if needed if (.not.nodispsym) then do inn=1,innx do k=1,natdp nb=atdp(k) ! center on the nb atom to find the correct symmetry operations do na=1,natx ttomx(:,na) = atomx(:,na) - atomx(:,nb) end do call find_sym_ifc( natx, ttomx, itypx ) if (.not.move_sl(2,nb) .and. sxy(nb) .ne. 0) then do na=1,natx if (.not.hex) then force(inn,:,2,na,nb) = sr(:,1,sxy(nb)) * force(inn,1,1,irt(invs(sxy(nb)),na),nb) + & sr(:,2,sxy(nb)) * force(inn,2,1,irt(invs(sxy(nb)),na),nb) + & sr(:,3,sxy(nb)) * force(inn,3,1,irt(invs(sxy(nb)),na),nb) else tmp(:) = sr(:,1,sxy(nb)) * force(inn,1,1,irt(invs(sxy(nb)),na),nb) + & sr(:,2,sxy(nb)) * force(inn,2,1,irt(invs(sxy(nb)),na),nb) + & sr(:,3,sxy(nb)) * force(inn,3,1,irt(invs(sxy(nb)),na),nb) force(inn,:,2,na,nb) = dhexm1(:,1) * tmp(1) + dhexm1(:,2) * tmp(2) + dhexm1(:,3) * tmp(3) end if end do end if if (.not.move_sl(3,nb) .and. sxz(nb) .ne. 0) then do na=1,natx force(inn,:,3,na,nb) = sr(:,1,sxz(nb)) * force(inn,1,1,irt(invs(sxz(nb)),na),nb) + & sr(:,2,sxz(nb)) * force(inn,2,1,irt(invs(sxz(nb)),na),nb) + & sr(:,3,sxz(nb)) * force(inn,3,1,irt(invs(sxz(nb)),na),nb) end do end if if (.not.move_sl(3,nb) .and. syz(nb) .ne. 0) then do na=1,natx force(inn,:,3,na,nb) = sr(:,1,syz(nb)) * force(inn,1,2,irt(invs(syz(nb)),na),nb) + & sr(:,2,syz(nb)) * force(inn,2,2,irt(invs(syz(nb)),na),nb) + & sr(:,3,syz(nb)) * force(inn,3,2,irt(invs(syz(nb)),na),nb) end do end if end do end do end if if (natdp .ne. nat_0) then ! compute forces on equivalent atoms ! natdp # of non equivalent atoms ! atdp(natdp) index on non equivalent atoms ! neq(na) # of atoms equivalent to na (including na itself (identity always isym=1)) ! ieq(na,1:neq(na)) list of equivalent atoms (including identity) => ieq(na,2:neq(na)) are the ! equivalent atoms (ieq(na,1) is displaced, the others are not) ! seq(na,1:neq(na)) list of symmetry operations for equivalent atoms (including identity, seq(na,1)) => ! seq(na,2:neq(na)) are the operations that map equivalent atoms in the displaced one IF ( ALLOCATED( irt ) ) DEALLOCATE( irt ) ALLOCATE( irt(48,natx)) call find_sym_ifc( natx, atomx, itypx ) do k=1,natdp j=atdp(k) ! loop over the non equivalent atoms (displaced) do i=2,neq(j) ! loop over the equivalent atoms for each of the non equivalent ones nb=ieq(j,i) isym=seq(j,i) do inn=1,innx do na=1,natx force(inn,:,:,na,nb)=matmul(matmul(sr(:,:,isym),force(inn,:,:,irt(invs(isym),na),j)),sr(:,:,invs(isym))) end do end do end do end do end if ! write forces so far if (verbose) then do nb=1,nat_0 do j=1,3 write(6,'(3i4)') 1,j,nb do na=1,natx write(6,'(3f18.10)') force(1,1,j,na,nb), force(1,2,j,na,nb), force(1,3,j,na,nb) end do end do end do end if ! populate the force matrix with pbc allocate (fforce(innx,3,3,natx,natx)) do nr1=1,nrx1 do nr2=1,nrx2 do nr3=1,nrx3 do nb=1,nat_0 nbb=inat(nb,nr1,nr2,nr3) do nrr1=1,nrx1 nax=nrr1+nr1-1 IF (nrr1+nr1-1 > nrx1) nax=nrr1+nr1-1-(nrx1+1)+1 do nrr2=1,nrx2 nbx=nrr2+nr2-1 IF (nrr2+nr2-1 > nrx2) nbx=nrr2+nr2-1-(nrx2+1)+1 do nrr3=1,nrx3 ncx=nrr3+nr3-1 IF (nrr3+nr3-1 > nrx3) ncx=nrr3+nr3-1-(nrx3+1)+1 do na=1,nat_0 do j=1,3 do i=1,3 do inn=1,innx fforce(inn,i,j,inat(na,nax,nbx,ncx),nbb)=force(inn,i,j,inat(na,nrr1,nrr2,nrr3),nb) end do end do end do end do end do end do end do end do end do end do end do deallocate (force0) deallocate (force) allocate (phid(3,3,natx,natx)) !compute IFCs do j=1,3 do na=1,natx do i=1,3 do nb=1,natx if (innx == 2) then phid(i,j,na,nb)=-0.5*(fforce(1,i,j,na,nb)-fforce(2,i,j,na,nb))/de else phid(i,j,na,nb)=-1.0*fforce(1,i,j,na,nb)/de end if end do end do end do end do deallocate (fforce) !symmetrization of the ifc's allocate (phid_symm(3,3,natx,natx)) do na=1,natx do nb=1,natx do i=1,3 do j=1,3 phid_symm(i,j,na,nb)=0.5*(phid(i,j,na,nb)+phid(j,i,nb,na)) end do end do end do end do deallocate (phid) if (innx == 1) then ! symmetrize IF ( ALLOCATED( irt ) ) DEALLOCATE( irt ) ALLOCATE( irt(48,natx)) call find_sym_ifc( natx, atomx, itypx ) call symifc (natx, phid_symm, irt) end if fileout=TRIM(file_out)//'.fc' OPEN(3,FILE=TRIM(fileout)) WRITE (3,'(3i4)') nrx1,nrx2,nrx3 do i=1,3 do j=1,3 do na=1,nat_0 do nb=1,nat_0 WRITE (3,'(4i4)') i,j,na,nb do nr3=1,nrx3 do nr2=1,nrx2 do nr1=1,nrx1 WRITE (3,'(3i4,2x,1pe18.11)') nr1,nr2,nr3,phid_symm(i,j,na,inat(nb,nr1,nr2,nr3)) end do end do end do end do end do end do end do CLOSE (3) deallocate (phid_symm) deallocate (inat) IF(ld3) THEN allocate (force3_11(2,3,3,3,natx,natx,natx)) allocate (force3_12(3,3,3,natx,natx,natx)) allocate (force3(2,3,3,3,natx,natx,natx)) allocate (phid3(3,3,3,natx,natx,natx)) allocate (phidD3(3,3,3,natx,natx,natx)) allocate (phid_symm3(3,3,3,natx,natx,natx)) ! anharmonic IJJ term from one-displacement forces phid3(:,:,:,:,:,:)=0.d0 do j=1,3 do nb=1,natx do i=1,3 do na=1,natx phid3(i,j,j,na,nb,nb)=-1.0*(force(1,i,j,na,nb)+force(2,i,j,na,nb))/de**2 end do end do end do end do ! symmetrization of the anharmonic ifc's phid_symm3(:,:,:,:,:,:)=0.d0 do i=1,3 do j=1,3 do na=1,natx do nb=1,natx phid_symm3(i,j,j,na,nb,nb)=phid3(i,j,j,na,nb,nb) phid_symm3(j,i,j,nb,na,nb)=phid3(i,j,j,na,nb,nb) phid_symm3(j,j,i,nb,nb,na)=phid3(i,j,j,na,nb,nb) end do end do end do end do fileout=TRIM(file_out)//'.IJJ'//'.fc3' OPEN(3,FILE=TRIM(fileout)) WRITE (3,'(3i4)') nrx1,nrx2,nrx3 do i=1,3 do j=1,3 do k=1,3 do na=1,nat do nb=1,nat do nc=1,nat WRITE (3,'(6i4)') i,j,k,na,nb,nc do nr3=1,nrx3 do nr2=1,nrx2 do nr1=1,nrx1 WRITE (3,'(3i4,2x,1pe18.11)') nr1,nr2,nr3,phid3(i,j,k,na,inat(nb,nr1,nr2,nr3),inat(nc,nr1,nr2,nr3)) end do end do end do end do end do end do end do end do end do CLOSE (3) END IF ! anharmonic ifc's IF (ld3) THEN write(6,*) 'THIS IS NOT IMPLEMENTED YET' stop force3(:,:,:,:,:,:,:)=0.d0 force3_11(:,:,:,:,:,:,:)=0.d0 force3_12(:,:,:,:,:,:)=0.d0 ! read forces for the two displacements case write(cr,*) 1 cr=adjustl(cr) do j=1,3 do k=1,3 do nb=1,natx do nc=1,natx write(cnb,*) nb cnb=adjustl(cnb) write(cj,*) j cj=adjustl(cj) write(cnc,*) nc cnc=adjustl(cnc) write(ck,*) k ck=adjustl(ck) file_in=TRIM(file_force3)//'.'//TRIM(cr)//'.'//TRIM(cj)//'.'//TRIM(ck)//'.'//TRIM(cnb)//'.'//TRIM(cnc) OPEN(2,FILE=TRIM(file_in),FORM='formatted',IOSTAT=ierr) if(ierr /= 0) stop 'error in reading' do na=1,natx read(2,*) force3(1,1,j,k,na,nb,nc),force3(1,2,j,k,na,nb,nc),force3(1,3,j,k,na,nb,nc) do i=1,3 force3(1,i,j,k,na,nb,nc)=force3(1,i,j,k,na,nb,nc)-force0(i,na) end do end do CLOSE(2) end do end do end do end do write(cr,*) 2 cr=adjustl(cr) do j=1,3 do k=1,3 do nb=1,natx do nc=1,natx write(cnb,*) nb cnb=adjustl(cnb) write(cj,*) j cj=adjustl(cj) write(cnc,*) nc cnc=adjustl(cnc) write(ck,*) k ck=adjustl(ck) file_in=TRIM(file_force3)//'.'//TRIM(cr)//'.'//TRIM(cj)//'.'//TRIM(ck)//'.'//TRIM(cnb)//'.'//TRIM(cnc) OPEN(2,FILE=TRIM(file_in),FORM='formatted',IOSTAT=ierr) if(ierr /= 0) stop 'error in reading' do na=1,natx read(2,*) force3(2,1,j,k,na,nb,nc),force3(2,2,j,k,na,nb,nc),force3(2,3,j,k,na,nb,nc) do i=1,3 force3(2,i,j,k,na,nb,nc)=force3(2,i,j,k,na,nb,nc)-force0(i,na) end do end do CLOSE(2) end do end do end do end do IF(offdiagonal) THEN stop 'NOT IMPLEMENTED!' END IF ! IFCs do i=1,3 do j=1,3 do k=1,3 do na=1,natx do nb=1,natx do nc=1,natx phidD3(i,j,k,na,nb,nc)=(-0.5d0)*(force3(1,i,j,k,na,nb,nc)+force3(2,i,j,k,na,nb,nc))/de**2 !-0.5*(phid3(i,j,j,na,nb,nb)+phid3(i,k,k,na,nc,nc)) end do end do end do end do end do end do ! symmetrization of the anharmonic ifc's do i=1,3 do j=1,3 do k=1,3 do na=1,natx do nb=1,natx do nc=1,natx phiddum=(1.d0/6.d0)* & (phidD3(i,j,k,na,nb,nc)+phidD3(j,k,i,nb,nc,na)+phidD3(k,i,j,nc,na,nb)+ & phidD3(i,k,j,na,nc,nb)+phidD3(j,i,k,nb,na,nc)+phidD3(k,j,i,nc,nb,na)) phid_symm3(i,j,k,na,nb,nc)=phiddum phid_symm3(j,k,i,nb,nc,na)=phiddum phid_symm3(k,i,j,nc,na,nb)=phiddum phid_symm3(i,k,j,na,nc,nb)=phiddum phid_symm3(j,i,k,nb,na,nc)=phiddum phid_symm3(k,j,i,nc,nb,na)=phiddum end do end do end do end do end do end do IF (verbose .and. ld3) THEN fileout=TRIM(file_out)//'.fc3' OPEN(3,FILE=TRIM(fileout)) do i=1,3 do j=1,3 do k=1,3 do na=1,natx do nb=1,natx do nc=1,natx ! WRITE (3,'(6i4)') i,j,k,na,nb,nc WRITE (3,'(6i4,2x,1pe18.11)') na,i,nb,j,nc,k,phid_symm3(i,j,k,na,nb,nc) end do end do end do end do end do end do CLOSE (3) END IF fileout=TRIM(file_out)//'.d3.fc' OPEN(3,FILE=TRIM(fileout)) WRITE (3,'(3i4)') nrx1,nrx2,nrx3 do i=1,3 do j=1,3 do k=1,3 do na=1,nat do nb=1,nat do nc=1,nat WRITE (3,'(6i4)') na,i,nb,j,nc,k do nr3b=1,nrx3 do nr2b=1,nrx2 do nr1b=1,nrx1 do nr3a=1,nrx3 do nr2a=1,nrx2 do nr1a=1,nrx1 WRITE (3,'(6i4,2x,1pe18.11)') nr1a,nr2a,nr3a,nr1b,nr2b,nr3b, & phid_symm3(i,j,k,na,inat(nb,nr1a,nr2a,nr3a),inat(nc,nr1b,nr2b,nr3b)) end do end do end do end do end do end do end do end do end do end do end do end do CLOSE (3) deallocate (force3_11) deallocate (force3_12) deallocate (force3) deallocate (phid3) deallocate (phidD3) deallocate (phid_symm3) END IF CALL environment_end( 'FD_IFC' ) end program fd_ifc subroutine equiv_atoms(na,nsym,example,res,pos,k) implicit none integer :: nsym integer :: example(nsym),na ! The input integer :: res(nsym),pos(nsym) ! The output integer :: k ! The number of unique elements integer :: i, j k = 1 res(1) = example(1) pos(1) = 1 outer: do i=2,size(example) do j=1,k if (res(j) == example(i) .or. example(i) == na) then ! Found a match so start looking again cycle outer end if end do ! No match found so add it to the output k = k + 1 res(k) = example(i) pos(k) = i end do outer write(*,advance='no',fmt='(a,i0,a,i0,a)') 'Atom ',na, ' has ',k,' equivalent(s): ' write(*,*) res(1:k) write(*,advance='no',fmt='(a)') 'for symmetry operation(s): ' write(*,*) pos(1:k) end subroutine equiv_atoms SUBROUTINE symifc (nat, tens, irts) !----------------------------------------------------------------------- ! Symmetrize a function f(i,j,na,nb), i,j=cartesian components, na,nb=atom index ! USE kinds, ONLY : dp USE symm_base USE symme USE cell_base, ONLY : at, bg IMPLICIT NONE ! INTEGER, INTENT(IN) :: nat INTEGER :: irts(48,nat) REAL(DP), intent(INOUT) :: tens(3,3,nat,nat) ! INTEGER :: na,nb, isym, nar,nbr, i,j,k,l REAL(DP), ALLOCATABLE :: work (:,:,:,:) ! IF (nsym == 1) RETURN ! ! bring tensor to crystal axis ! DO na=1,nat do nb=1,nat CALL cart_to_crys ( tens (:,:,na,nb) ) end do END DO ! ! symmetrize in crystal axis ! ALLOCATE (work(3,3,nat,nat)) work (:,:,:,:) = 0.0_dp DO na = 1, nat do nb = 1, nat DO isym = 1, nsym nar = irts (isym, na) nbr = irts (isym, nb) DO i = 1, 3 DO j = 1, 3 DO k = 1, 3 DO l = 1, 3 work (i,j,na,nb) = work (i,j,na,nb) + & s (i,k,isym) * s (j,l,isym) * tens (k,l,nar,nbr) END DO END DO END DO END DO END DO END DO END DO tens (:,:,:,:) = work (:,:,:,:) / DBLE(nsym) DEALLOCATE (work) ! ! bring tensor back to cartesian axis ! DO na=1,nat do nb=1,nat CALL crys_to_cart ( tens (:,:,na,nb) ) end do END DO ! ! END SUBROUTINE symifc !----------------------------------------------------------------------- logical function eqdisp (x, y, accep ) !----------------------------------------------------------------------- ! ! This function test if the difference x-y is zero ! x, y = 3d vectors ! USE kinds implicit none real(DP), intent(in) :: x (3), y (3), accep ! eqdisp = abs( x(1)-y(1) ) < accep .and. & abs( x(2)-y(2) ) < accep .and. & abs( x(3)-y(3) ) < accep ! return end function eqdisp PHonon/FD/example/0000755000175000017500000000000012341332543012263 5ustar mbambaPHonon/FD/example/README0000644000175000017500000000123712341332530013142 0ustar mbambaIllustrates the calulations needed to generate the interatomic force constants file by using the finite displacements method 1) make a self-consistent calculation cd $espresso_dir/PHonon/FD/example/inputfiles $espresso_dir/bin/pw.x < si.scf.in > si.scf.out 2) create finite displacements in a supercell $espresso_dir/bin/fd.x < fd.in > fd.out 3) run all the finite displacements and extract the forces sh ../../run_fd 4) generate the file "si_ifc.fc" of the interatomic force constants $espresso_dir/bin/fd_ifc.x < fd_ifc.in cat ./fd_files/header.txt > si_ifc.fc echo "F" >> si_ifc.fc cat ./silicon_ifc.fc >> si_ifc.fc PHonon/FD/example/Si_example/0000755000175000017500000000000012341332543014351 5ustar mbambaPHonon/FD/example/Si_example/Si.vbc.UPF0000755000175000017500000020115712341332530016056 0ustar mbamba Generated using unknown code Author: von Barth and Car Generation date: < 1984 Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local 0 The Pseudo was generated with a Non-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 3P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 0 Version Number Si Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 4.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 431 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 2.00 1.30825992062E-03 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2 Number of nonzero Dij 1 1 1.52388501179E+00 2 2 3.68330413052E+00 3S 0 2.00 Wavefunction 1.84219730000E-04 1.88883320000E-04 1.93664970000E-04 1.98567680000E-04 2.03594500000E-04 2.08748580000E-04 2.14033140000E-04 2.19451480000E-04 2.25007000000E-04 2.30703160000E-04 2.36543530000E-04 2.42531750000E-04 2.48671580000E-04 2.54966840000E-04 2.61421470000E-04 2.68039520000E-04 2.74825110000E-04 2.81782490000E-04 2.88916010000E-04 2.96230130000E-04 3.03729420000E-04 3.11418570000E-04 3.19302380000E-04 3.27385790000E-04 3.35673860000E-04 3.44171760000E-04 3.52884800000E-04 3.61818440000E-04 3.70978260000E-04 3.80369980000E-04 3.89999490000E-04 3.99872810000E-04 4.09996100000E-04 4.20375690000E-04 4.31018090000E-04 4.41929940000E-04 4.53118080000E-04 4.64589490000E-04 4.76351350000E-04 4.88411020000E-04 5.00776050000E-04 5.13454160000E-04 5.26453290000E-04 5.39781570000E-04 5.53447340000E-04 5.67459150000E-04 5.81825760000E-04 5.96556170000E-04 6.11659600000E-04 6.27145490000E-04 6.43023530000E-04 6.59303670000E-04 6.75996080000E-04 6.93111240000E-04 7.10659830000E-04 7.28652860000E-04 7.47101590000E-04 7.66017560000E-04 7.85412630000E-04 8.05298940000E-04 8.25688950000E-04 8.46595430000E-04 8.68031470000E-04 8.90010510000E-04 9.12546320000E-04 9.35653020000E-04 9.59345100000E-04 9.83637410000E-04 1.00854520000E-03 1.03408400000E-03 1.06027000000E-03 1.08711940000E-03 1.11464920000E-03 1.14287670000E-03 1.17181950000E-03 1.20149590000E-03 1.23192440000E-03 1.26312420000E-03 1.29511490000E-03 1.32791650000E-03 1.36154980000E-03 1.39603580000E-03 1.43139620000E-03 1.46765330000E-03 1.50483000000E-03 1.54294950000E-03 1.58203590000E-03 1.62211390000E-03 1.66320870000E-03 1.70534620000E-03 1.74855290000E-03 1.79285630000E-03 1.83828420000E-03 1.88486540000E-03 1.93262920000E-03 1.98160600000E-03 2.03182660000E-03 2.08332300000E-03 2.13612770000E-03 2.19027420000E-03 2.24579700000E-03 2.30273120000E-03 2.36111300000E-03 2.42097970000E-03 2.48236920000E-03 2.54532080000E-03 2.60987460000E-03 2.67607180000E-03 2.74395480000E-03 2.81356700000E-03 2.88495300000E-03 2.95815860000E-03 3.03323090000E-03 3.11021810000E-03 3.18917000000E-03 3.27013730000E-03 3.35317250000E-03 3.43832930000E-03 3.52566300000E-03 3.61523020000E-03 3.70708940000E-03 3.80130040000E-03 3.89792490000E-03 3.99702610000E-03 4.09866920000E-03 4.20292100000E-03 4.30985050000E-03 4.41952830000E-03 4.53202720000E-03 4.64742230000E-03 4.76579040000E-03 4.88721110000E-03 5.01176570000E-03 5.13953850000E-03 5.27061600000E-03 5.40508710000E-03 5.54304390000E-03 5.68458070000E-03 5.82979520000E-03 5.97878770000E-03 6.13166180000E-03 6.28852440000E-03 6.44948570000E-03 6.61465930000E-03 6.78416270000E-03 6.95811690000E-03 7.13664720000E-03 7.31988280000E-03 7.50795720000E-03 7.70100860000E-03 7.89917990000E-03 8.10261860000E-03 8.31147780000E-03 8.52591570000E-03 8.74609630000E-03 8.97218930000E-03 9.20437090000E-03 9.44282370000E-03 9.68773700000E-03 9.93930750000E-03 1.01977390000E-02 1.04632450000E-02 1.07360440000E-02 1.10163660000E-02 1.13044500000E-02 1.16005440000E-02 1.19049070000E-02 1.22178080000E-02 1.25395290000E-02 1.28703630000E-02 1.32106150000E-02 1.35606070000E-02 1.39206710000E-02 1.42911580000E-02 1.46724340000E-02 1.50648810000E-02 1.54689010000E-02 1.58849150000E-02 1.63133630000E-02 1.67547100000E-02 1.72094410000E-02 1.76780680000E-02 1.81611290000E-02 1.86591900000E-02 1.91728460000E-02 1.97027250000E-02 2.02494900000E-02 2.08138370000E-02 2.13965050000E-02 2.19982720000E-02 2.26199600000E-02 2.32624380000E-02 2.39266290000E-02 2.46135040000E-02 2.53240980000E-02 2.60595040000E-02 2.68208810000E-02 2.76094600000E-02 2.84265470000E-02 2.92735300000E-02 3.01518830000E-02 3.10631720000E-02 3.20090650000E-02 3.29913330000E-02 3.40118650000E-02 3.50726700000E-02 3.61758870000E-02 3.73237980000E-02 3.85188340000E-02 3.97635860000E-02 4.10608200000E-02 4.24134830000E-02 4.38247210000E-02 4.52978940000E-02 4.68365830000E-02 4.84446140000E-02 5.01260700000E-02 5.18853100000E-02 5.37269890000E-02 5.56560720000E-02 5.76778630000E-02 5.97980180000E-02 6.20225750000E-02 6.43579720000E-02 6.68110750000E-02 6.93892010000E-02 7.21001450000E-02 7.49522050000E-02 7.79542090000E-02 8.11155440000E-02 8.44461760000E-02 8.79566820000E-02 9.16582700000E-02 9.55628000000E-02 9.96828080000E-02 1.04031520000E-01 1.08622850000E-01 1.13471430000E-01 1.18592610000E-01 1.24002400000E-01 1.29717510000E-01 1.35755280000E-01 1.42133670000E-01 1.48871140000E-01 1.55986620000E-01 1.63499390000E-01 1.71428950000E-01 1.79794850000E-01 1.88616530000E-01 1.97913080000E-01 2.07702980000E-01 2.18003830000E-01 2.28831980000E-01 2.40202160000E-01 2.52127080000E-01 2.64616920000E-01 2.77678860000E-01 2.91316500000E-01 3.05529320000E-01 3.20312050000E-01 3.35654060000E-01 3.51538760000E-01 3.67942970000E-01 3.84836380000E-01 4.02181010000E-01 4.19930810000E-01 4.38031280000E-01 4.56419280000E-01 4.75022980000E-01 4.93761990000E-01 5.12547650000E-01 5.31283570000E-01 5.49866390000E-01 5.68186760000E-01 5.86130490000E-01 6.03580020000E-01 6.20415900000E-01 6.36518550000E-01 6.51770040000E-01 6.66055930000E-01 6.79267050000E-01 6.91301290000E-01 7.02065130000E-01 7.11475080000E-01 7.19458810000E-01 7.25956080000E-01 7.30919330000E-01 7.34313950000E-01 7.36118330000E-01 7.36323620000E-01 7.34933210000E-01 7.31962140000E-01 7.27436250000E-01 7.21391290000E-01 7.13872060000E-01 7.04931400000E-01 6.94629340000E-01 6.83032230000E-01 6.70211920000E-01 6.56245090000E-01 6.41212500000E-01 6.25198420000E-01 6.08290000000E-01 5.90576720000E-01 5.72149800000E-01 5.53101670000E-01 5.33525390000E-01 5.13514080000E-01 4.93160340000E-01 4.72555720000E-01 4.51790140000E-01 4.30951340000E-01 4.10124390000E-01 3.89391200000E-01 3.68830040000E-01 3.48515180000E-01 3.28516480000E-01 3.08899070000E-01 2.89723100000E-01 2.71043470000E-01 2.52909690000E-01 2.35365710000E-01 2.18449870000E-01 2.02194850000E-01 1.86627670000E-01 1.71769770000E-01 1.57637100000E-01 1.44240290000E-01 1.31584800000E-01 1.19671190000E-01 1.08495340000E-01 9.80487990000E-02 8.83190460000E-02 7.92898830000E-02 7.09417760000E-02 6.32522470000E-02 5.61962560000E-02 4.97466000000E-02 4.38743060000E-02 3.85490200000E-02 3.37393880000E-02 2.94134200000E-02 2.55388380000E-02 2.20834010000E-02 1.90152070000E-02 1.63029630000E-02 1.39162320000E-02 1.18256390000E-02 1.00030550000E-02 8.42174580000E-03 7.05648120000E-03 5.88362540000E-03 4.88118930000E-03 4.02885860000E-03 3.30799500000E-03 2.70161610000E-03 2.19435340000E-03 1.77239540000E-03 1.42341400000E-03 1.13648200000E-03 9.01980660000E-04 7.11502250000E-04 5.57749540000E-04 4.34434060000E-04 3.36175720000E-04 2.58405030000E-04 1.97269630000E-04 1.49545970000E-04 1.12557140000E-04 8.40972500000E-05 6.23627700000E-05 4.58908520000E-05 3.35045580000E-05 2.42647690000E-05 1.74284030000E-05 1.24125100000E-05 8.76373380000E-06 6.13262730000E-06 4.25226340000E-06 2.92068220000E-06 1.98704210000E-06 1.33873530000E-06 8.92976370000E-07 5.89566530000E-07 3.85177100000E-07 2.48947180000E-07 1.59130890000E-07 1.00572820000E-07 6.28291230000E-08 3.87853580000E-08 2.36521340000E-08 1.42441100000E-08 8.46893130000E-09 4.96958660000E-09 2.87740530000E-09 1.64375330000E-09 9.26935810000E-10 5.17300600000E-10 2.88431570000E-10 1.58411090000E-10 8.56653640000E-11 4.55965080000E-11 2.38775610000E-11 1.22970640000E-11 6.22561770000E-12 3.09702600000E-12 1.51319790000E-12 7.25833890000E-13 3.41638340000E-13 1.57716040000E-13 7.13759320000E-14 3.16501520000E-14 1.37443350000E-14 5.84205730000E-15 2.42921730000E-15 9.87606240000E-16 3.92347130000E-16 1.52220220000E-16 5.76406700000E-17 2.12898950000E-17 7.66535140000E-18 2.68858640000E-18 9.18039800000E-19 3.04964680000E-19 9.84885070000E-20 3.09000610000E-20 9.41137000000E-21 2.78060930000E-21 7.96317720000E-22 2.20876360000E-22 5.92893960000E-23 3P 1 2.00 Wavefunction 5.58448210000E-07 5.87080470000E-07 6.17180730000E-07 6.48824270000E-07 6.82090210000E-07 7.17061740000E-07 7.53826290000E-07 7.92475800000E-07 8.33106910000E-07 8.75821230000E-07 9.20725560000E-07 9.67932190000E-07 1.01755920000E-06 1.06973050000E-06 1.12457680000E-06 1.18223510000E-06 1.24284970000E-06 1.30657190000E-06 1.37356140000E-06 1.44398540000E-06 1.51802010000E-06 1.59585070000E-06 1.67767180000E-06 1.76368790000E-06 1.85411420000E-06 1.94917680000E-06 2.04911330000E-06 2.15417360000E-06 2.26462060000E-06 2.38073020000E-06 2.50279300000E-06 2.63111410000E-06 2.76601430000E-06 2.90783100000E-06 3.05691890000E-06 3.21365060000E-06 3.37841820000E-06 3.55163370000E-06 3.73373010000E-06 3.92516280000E-06 4.12641050000E-06 4.33797640000E-06 4.56038950000E-06 4.79420610000E-06 5.04001080000E-06 5.29841810000E-06 5.57007440000E-06 5.85565880000E-06 6.15588550000E-06 6.47150530000E-06 6.80330720000E-06 7.15212120000E-06 7.51881920000E-06 7.90431850000E-06 8.30958270000E-06 8.73562550000E-06 9.18351210000E-06 9.65436240000E-06 1.01493540000E-05 1.06697240000E-05 1.12167750000E-05 1.17918740000E-05 1.23964590000E-05 1.30320420000E-05 1.37002120000E-05 1.44026410000E-05 1.51410840000E-05 1.59173890000E-05 1.67334950000E-05 1.75914450000E-05 1.84933840000E-05 1.94415670000E-05 2.04383650000E-05 2.14862700000E-05 2.25879040000E-05 2.37460200000E-05 2.49635160000E-05 2.62434340000E-05 2.75889770000E-05 2.90035090000E-05 3.04905670000E-05 3.20538700000E-05 3.36973270000E-05 3.54250480000E-05 3.72413530000E-05 3.91507850000E-05 4.11581180000E-05 4.32683730000E-05 4.54868260000E-05 4.78190260000E-05 5.02708040000E-05 5.28482920000E-05 5.55579360000E-05 5.84065120000E-05 6.14011440000E-05 6.45493210000E-05 6.78589160000E-05 7.13382060000E-05 7.49958920000E-05 7.88411230000E-05 8.28835140000E-05 8.71331750000E-05 9.16007350000E-05 9.62973680000E-05 1.01234820000E-04 1.06425440000E-04 1.11882200000E-04 1.17618770000E-04 1.23649480000E-04 1.29989420000E-04 1.36654450000E-04 1.43661230000E-04 1.51027300000E-04 1.58771080000E-04 1.66911930000E-04 1.75470220000E-04 1.84467370000E-04 1.93925870000E-04 2.03869390000E-04 2.14322800000E-04 2.25312250000E-04 2.36865240000E-04 2.49010660000E-04 2.61778900000E-04 2.75201920000E-04 2.89313280000E-04 3.04148300000E-04 3.19744100000E-04 3.36139700000E-04 3.53376130000E-04 3.71496520000E-04 3.90546210000E-04 4.10572880000E-04 4.31626640000E-04 4.53760200000E-04 4.77028940000E-04 5.01491110000E-04 5.27207940000E-04 5.54243810000E-04 5.82666390000E-04 6.12546850000E-04 6.43960000000E-04 6.76984480000E-04 7.11703000000E-04 7.48202490000E-04 7.86574370000E-04 8.26914730000E-04 8.69324630000E-04 9.13910290000E-04 9.60783420000E-04 1.01006140000E-03 1.06186790000E-03 1.11633250000E-03 1.17359180000E-03 1.23378930000E-03 1.29707590000E-03 1.36361040000E-03 1.43355940000E-03 1.50709850000E-03 1.58441200000E-03 1.66569400000E-03 1.75114830000E-03 1.84098940000E-03 1.93544270000E-03 2.03474530000E-03 2.13914660000E-03 2.24890870000E-03 2.36430720000E-03 2.48563210000E-03 2.61318830000E-03 2.74729620000E-03 2.88829310000E-03 3.03653340000E-03 3.19239000000E-03 3.35625510000E-03 3.52854080000E-03 3.70968110000E-03 3.90013180000E-03 4.10037280000E-03 4.31090860000E-03 4.53226980000E-03 4.76501450000E-03 5.00972970000E-03 5.26703300000E-03 5.53757370000E-03 5.82203500000E-03 6.12113540000E-03 6.43563090000E-03 6.76631660000E-03 7.11402880000E-03 7.47964760000E-03 7.86409830000E-03 8.26835490000E-03 8.69344170000E-03 9.14043630000E-03 9.61047250000E-03 1.01047430000E-02 1.06245030000E-02 1.11710720000E-02 1.17458400000E-02 1.23502670000E-02 1.29858920000E-02 1.36543300000E-02 1.43572860000E-02 1.50965470000E-02 1.58739980000E-02 1.66916200000E-02 1.75514970000E-02 1.84558220000E-02 1.94069000000E-02 2.04071570000E-02 2.14591440000E-02 2.25655440000E-02 2.37291760000E-02 2.49530080000E-02 2.62401550000E-02 2.75938960000E-02 2.90176730000E-02 3.05151040000E-02 3.20899900000E-02 3.37463220000E-02 3.54882890000E-02 3.73202890000E-02 3.92469330000E-02 4.12730590000E-02 4.34037380000E-02 4.56442810000E-02 4.80002480000E-02 5.04774590000E-02 5.30819960000E-02 5.58202150000E-02 5.86987480000E-02 6.17245120000E-02 6.49047110000E-02 6.82468380000E-02 7.17586760000E-02 7.54482990000E-02 7.93240660000E-02 8.33946140000E-02 8.76688500000E-02 9.21559370000E-02 9.68652750000E-02 1.01806480000E-01 1.06989340000E-01 1.12423820000E-01 1.18119960000E-01 1.24087880000E-01 1.30337690000E-01 1.36879400000E-01 1.43722920000E-01 1.50877850000E-01 1.58353500000E-01 1.66158660000E-01 1.74301550000E-01 1.82789630000E-01 1.91629470000E-01 2.00826520000E-01 2.10384990000E-01 2.20307600000E-01 2.30595350000E-01 2.41247350000E-01 2.52260530000E-01 2.63629390000E-01 2.75345810000E-01 2.87398740000E-01 2.99774000000E-01 3.12454040000E-01 3.25417760000E-01 3.38640280000E-01 3.52092840000E-01 3.65742680000E-01 3.79553010000E-01 3.93482990000E-01 4.07487820000E-01 4.21518900000E-01 4.35524020000E-01 4.49447730000E-01 4.63231670000E-01 4.76815050000E-01 4.90135240000E-01 5.03128320000E-01 5.15729770000E-01 5.27875200000E-01 5.39501060000E-01 5.50545410000E-01 5.60948610000E-01 5.70654070000E-01 5.79608850000E-01 5.87764310000E-01 5.95076510000E-01 6.01506700000E-01 6.07021580000E-01 6.11593500000E-01 6.15200530000E-01 6.17826490000E-01 6.19460820000E-01 6.20098430000E-01 6.19739460000E-01 6.18389020000E-01 6.16056890000E-01 6.12757170000E-01 6.08508020000E-01 6.03331340000E-01 5.97252450000E-01 5.90299870000E-01 5.82505030000E-01 5.73902040000E-01 5.64527500000E-01 5.54420280000E-01 5.43621320000E-01 5.32173420000E-01 5.20121080000E-01 5.07510270000E-01 4.94388240000E-01 4.80803340000E-01 4.66804780000E-01 4.52442430000E-01 4.37766590000E-01 4.22827820000E-01 4.07676670000E-01 3.92363470000E-01 3.76938150000E-01 3.61449980000E-01 3.45947360000E-01 3.30477610000E-01 3.15086790000E-01 2.99819440000E-01 2.84718400000E-01 2.69824650000E-01 2.55177080000E-01 2.40812350000E-01 2.26764700000E-01 2.13065830000E-01 1.99744770000E-01 1.86827730000E-01 1.74338060000E-01 1.62296140000E-01 1.50719370000E-01 1.39622070000E-01 1.29015560000E-01 1.18908150000E-01 1.09305150000E-01 1.00209010000E-01 9.16193630000E-02 8.35331560000E-02 7.59447920000E-02 6.88462880000E-02 6.22274440000E-02 5.60760410000E-02 5.03780330000E-02 4.51177690000E-02 4.02782040000E-02 3.58411260000E-02 3.17873740000E-02 2.80970630000E-02 2.47497940000E-02 2.17248660000E-02 1.90014700000E-02 1.65588760000E-02 1.43765980000E-02 1.24345580000E-02 1.07132150000E-02 9.19369060000E-03 7.85787140000E-03 6.68849120000E-03 5.66919920000E-03 4.78460950000E-03 4.02033410000E-03 3.36300060000E-03 2.80025640000E-03 2.32075900000E-03 1.91415630000E-03 1.57105620000E-03 1.28298890000E-03 1.04236110000E-03 8.42407030000E-04 6.77133640000E-04 5.41264860000E-04 4.30183770000E-04 3.39882290000E-04 2.66963360000E-04 2.08434130000E-04 1.61738350000E-04 1.24714090000E-04 9.55445520000E-05 7.27129980000E-05 5.49616660000E-05 4.12547140000E-05 3.07450620000E-05 2.27449800000E-05 1.67002290000E-05 1.21675240000E-05 8.79506470000E-06 6.30586810000E-06 4.48362730000E-06 3.16082490000E-06 2.20883300000E-06 1.52974750000E-06 1.04971570000E-06 7.13538400000E-07 4.80345490000E-07 3.20167880000E-07 2.11246630000E-07 1.37943950000E-07 8.91384640000E-08 5.70064370000E-08 3.61067890000E-08 2.27029220000E-08 1.42674480000E-08 8.85928130000E-09 5.43382400000E-09 3.29102710000E-09 1.96759920000E-09 1.16085540000E-09 6.75630550000E-10 3.87774980000E-10 2.19399450000E-10 1.22325940000E-10 6.71841530000E-11 3.63340970000E-11 1.93415330000E-11 1.01302890000E-11 5.21829130000E-12 2.64257200000E-12 1.31501070000E-12 6.42751160000E-13 3.08439410000E-13 1.45247130000E-13 6.70885120000E-14 3.03793580000E-14 1.34797060000E-14 6.78744415714E-08 7.13545064754E-08 7.50130030343E-08 7.88590890270E-08 8.29023713546E-08 8.71529676591E-08 9.16215065447E-08 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1.54706469600E-10 7.95279943828E-11 4.02058440895E-11 1.99816335008E-11 9.75788816220E-12 4.68025536271E-12 2.20380626804E-12 1.01827414674E-12 4.61463594204E-13 2.05014946925E-13 8.92502785130E-14 3.80570669856E-14 1.58913316061E-14 6.49946773805E-15 2.60740042836E-15 1.03084533573E-15 4.07120145099E-16 1.56973730355E-16 5.90528865361E-17 2.16617187479E-17 7.74289322406E-18 2.69517051949E-18 9.12953280198E-19 3.00738870230E-19 9.62722373209E-20 2.99272711938E-20 9.02742082866E-21 2.64033320961E-21 7.48189797580E-22 2.05245510447E-22 5.44611281833E-23 1.39663735504E-23 3.45850628223E-24 8.26258107363E-25 1.90269739282E-25 4.21934575465E-26 9.00173688475E-27 1.84581078498E-27 3.63404947693E-28 PHonon/FD/example/Si_example/si.scf.in0000755000175000017500000000063212341332530016066 0ustar mbamba&control calculation='scf', prefix='silicon', restart_mode='from_scratch', tstress = .true., tprnfor = .true., pseudo_dir = './', outdir='./' / &system ibrav= 2, celldm(1) =10.2, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons / ATOMIC_SPECIES Si 28.086 Si.vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 PHonon/FD/example/Si_example/fd.in0000644000175000017500000000237612341332530015276 0ustar mbamba!fd_prefix Prefix of the preceding pw.x run !fd_outdir Outdir of the preceding pw.x run !fd_outfile Prefix for the generated macrocell input files !fd_outdir_dir Directory for the generated macrocell input files !nrx1,2,3 Number of unitcell repetitions along the lattice vectors ! (for the generation of the macrocell) !de Cartesian displacement for the atoms, in Angs. ! &inputfd fd_prefix = 'silicon' fd_outdir = './' fd_outfile = 'displaced' fd_outfile_dir = './fd_files' nrx1 = 2 nrx2 = 2 nrx3 = 2 innx = 1 de = 0.01 / !The following namelist is for additional flexibility !1. Each string (everything between a pair of single quotation marks) ! will be pasted verbatim to the generated input files. ! Within the corresponding namelist !2. Mind not using single quotation marks within strings !3. Mind keeping "system2" instead of "system". Fortran conflict ! within the corresponding !4. Asterisks (*) inside the "kpoints" string represent change of line ! &verbatim control = ' prefix="silicon_fd", pseudo_dir="./", outdir="./" ' electrons = ' conv_thr=1.0d-16, mixing_beta=0.7 ' system2 = ' ' kpoints = ' K_POINTS {automatic} * 1 1 1 1 1 1 ' / PHonon/FD/example/Si_example/run_fd0000755000175000017500000000217712341332530015557 0ustar mbamba#!/bin/sh # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi MY_QE='/Users/marco/Programs/SVN/espresso/bin' OUTDIR='./fd_files/' IN_DIR='./fd_files/' FORCEDIR='./fd_files/' # scf calculation $MY_QE/pw.x < si.scf.in> si.scf.out $MY_QE/fd.x < fd.in > fd.out # scf calculation for displacements $MY_QE/pw.x < $IN_DIR/displaced.0.0.0.in > $OUTDIR/displaced.0.0.0.out for i in `seq 1 1 ` ; do for n in `seq 1 1 ` ; do for m in `seq 1 1 ` ; do $MY_QE/pw.x < $IN_DIR/displaced.$m.$i.$n.in > $OUTDIR/displaced.$m.$i.$n.out done done done grep 'force = ' $OUTDIR/displaced.0.0.0.out | grep ' atom ' > forces awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.0.0.0 rm forces for i in `seq 1 1 ` ; do for n in `seq 1 1 ` ; do for m in `seq 1 1 ` ; do grep 'force = ' $OUTDIR/displaced.$m.$i.$n.out | grep ' atom ' > forces awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.$m.$i.$n rm forces done done done $MY_QE/fd_ifc.x < fd_ifc.in > fd_ifc.out PHonon/FD/example/Si_example/fd_ifc.in0000644000175000017500000000033212341332530016105 0ustar mbamba&input prefix='silicon' nrx1=2, nrx2=2, nrx3=2, de=0.01, file_force='./fd_files/force', file_out='./silicon' innx=1 nodispsym=.false. noatsym=.false. verbose=.true. hex=.false. / PHonon/FD/Makefile0000644000175000017500000000262412341332530012270 0ustar mbamba# Makefile for school include ../../make.sys # location of include files #IFLAGS=-I../../../include # location of needed modules MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../EE $(MOD_FLAG)../../PW/src $(MOD_FLAG). #location of needed libraries LIBOBJS= ../../iotk/src/libiotk.a ../../flib/flib.a \ ../../clib/clib.a ../../flib/ptools.a FDOBJS = \ stop_pp.o QEMODS = ../../Modules/libqemod.a PWOBJS = ../../PW/src/libpw.a TLDEPS= bindir libs pw all : tldeps fd.x fd_ifc.x fd_ef.x fd_ifc.x : fd_ifc.o libfd.a $(FDOBJS) $(PWOBJS) $(QEMODS) $(LD) $(LDFLAGS) -o $@ \ fd_ifc.o libfd.a $(PWOBJS) $(EEOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) $(LIBMIN) - ( cd ../../bin ; ln -fs ../PHonon/FD/$@ . ) fd.x : fd.o libfd.a $(FDOBJS) $(PWOBJS) $(QEMODS) $(LD) $(LDFLAGS) -o $@ \ fd.o libfd.a $(PWOBJS) $(EEOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) $(LIBMIN) - ( cd ../../bin ; ln -fs ../PHonon/FD/$@ . ) fd_ef.x : fd_ef.o libfd.a $(FDOBJS) $(PWOBJS) $(QEMODS) $(LD) $(LDFLAGS) -o $@ \ fd_ef.o libfd.a $(PWOBJS) $(EEOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) $(LIBMIN) - ( cd ../../bin ; ln -fs ../PHonon/FD/$@ . ) tldeps : if test -n "$(TLDEPS)" ; then \ ( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi libfd.a : $(FDOBJS) $(AR) $(ARFLAGS) $@ $? $(RANLIB) $@ clean : - /bin/rm -f *.x *.o *~ *.F90 *.d *.mod *.i *.L libfd.a include make.depend # DO NOT DELETE PHonon/FD/stop_pp.f900000644000175000017500000000175612341332530012641 0ustar mbamba! ! Copyright (C) 2010 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! Author: L. Martin-Samos ! !-------------------------------------------------------------------- subroutine stop_pp !-------------------------------------------------------------------- ! ! Synchronize processes before stopping. ! use control_flags, only: twfcollect use io_files, only: iunwfc use mp_global, only: mp_global_end USE parallel_include #ifdef __PARA integer :: info logical :: op inquire ( iunwfc, opened = op ) if ( op ) then if (twfcollect) then close (unit = iunwfc, status = 'delete') else close (unit = iunwfc, status = 'keep') end if end if call mp_global_end( ) #endif #ifdef __T3E ! ! set streambuffers off ! call set_d_stream (0) #endif stop end subroutine stop_pp PHonon/FD/make.depend0000644000175000017500000000303612341332530012724 0ustar mbambafd.o : ../../Modules/cell_base.o fd.o : ../../Modules/constants.o fd.o : ../../Modules/environment.o fd.o : ../../Modules/fft_base.o fd.o : ../../Modules/io_files.o fd.o : ../../Modules/io_global.o fd.o : ../../Modules/ions_base.o fd.o : ../../Modules/kind.o fd.o : ../../Modules/mp.o fd.o : ../../Modules/mp_global.o fd.o : ../../Modules/mp_world.o fd.o : ../../Modules/recvec.o fd.o : ../../PW/src/pwcom.o fd.o : ../../PW/src/symm_base.o fd.o : ../../PW/src/symme.o fd_ef.o : ../../Modules/cell_base.o fd_ef.o : ../../Modules/constants.o fd_ef.o : ../../Modules/environment.o fd_ef.o : ../../Modules/fft_base.o fd_ef.o : ../../Modules/io_files.o fd_ef.o : ../../Modules/io_global.o fd_ef.o : ../../Modules/ions_base.o fd_ef.o : ../../Modules/kind.o fd_ef.o : ../../Modules/mp.o fd_ef.o : ../../Modules/mp_global.o fd_ef.o : ../../Modules/parser.o fd_ef.o : ../../PW/src/pwcom.o fd_ef.o : ../../PW/src/symm_base.o fd_ef.o : ../../PW/src/symme.o fd_ifc.o : ../../Modules/cell_base.o fd_ifc.o : ../../Modules/constants.o fd_ifc.o : ../../Modules/environment.o fd_ifc.o : ../../Modules/fft_base.o fd_ifc.o : ../../Modules/io_files.o fd_ifc.o : ../../Modules/io_global.o fd_ifc.o : ../../Modules/ions_base.o fd_ifc.o : ../../Modules/kind.o fd_ifc.o : ../../Modules/mp.o fd_ifc.o : ../../Modules/mp_global.o fd_ifc.o : ../../PW/src/pwcom.o fd_ifc.o : ../../PW/src/symm_base.o fd_ifc.o : ../../PW/src/symme.o stop_pp.o : ../../Modules/control_flags.o stop_pp.o : ../../Modules/io_files.o stop_pp.o : ../../Modules/mp_global.o stop_pp.o : ../../Modules/parallel_include.o PHonon/D3/0000755000175000017500000000000012341332543010605 5ustar mbambaPHonon/D3/d3_readin.f900000644000175000017500000001172312341332530012755 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_readin() !----------------------------------------------------------------------- ! ! This routine reads the control variables for the program d3 ! USE ions_base, ONLY : nat, ntyp => nsp, amass USE uspp, ONLY : okvan USE pwcom USE run_info, ONLY : title USE control_flags, ONLY : iverbosity USE phcom USE d3com USE fft_base, ONLY : dffts USE noncollin_module, ONLY : noncolin USE io_files, ONLY : tmp_dir, prefix USE io_global, ONLY : ionode, ionode_id USE mp_bands, ONLY : nbgrp, ntask_groups USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! INTEGER :: ios, ipol, iter, na, it, ii ! counters CHARACTER(len=256) :: outdir NAMELIST / inputph / ethr_ph, amass, iverbosity, outdir, prefix, & fildyn, fildrho, fild0rho, q0mode_todo, wraux, recv, istop, & testflag, testint, testreal ! convergence threshold ! atomic masses ! write control ! directory for temporary files ! the punch file produced by pwscf ! the file with the dynamical matrix ! the file with the deltarho ! the file with q=0 deltarho ! list of the q=0 modes to be computed ! .true.==> writes some auxiliary ! .true.==> this is a recover run ! to stop the program at a given point ! variables used for testing purposes IF ( ionode ) THEN ! CALL input_from_file ( ) ! ! Read the first line of the input file ! READ (5, '(a)', iostat = ios) title ! END IF ! CALL mp_bcast(ios, ionode_id, world_comm ) IF (ios/=0) CALL errore ('d3_readin', 'reading title ', ABS (ios) ) ! IF ( ionode ) THEN ! ! set default values for variables in namelist ! ethr_ph = 1.d-5 iverbosity = 0 CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' prefix = 'pwscf' fildyn = 'd3dyn' fildrho = ' ' fild0rho = ' ' DO ii = 1, 300 q0mode_todo (ii) = 0 ENDDO wraux = .FALSE. recv = .FALSE. istop = 0 DO ii = 1, 50 testflag (ii) = .FALSE. ENDDO ! ! reading the namelist inputph ! READ (5, inputph, iostat = ios) ! END IF ! CALL mp_bcast(ios, ionode_id, world_comm ) IF (ios/=0) CALL errore ('d3_readin', 'reading inputph namelist', ABS (ios) ) ! IF ( ionode ) THEN ! ! reads the q point ! READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3) ! lgamma = xq (1) .EQ.0.d0.AND.xq (2) .EQ.0.d0.AND.xq (3) .EQ.0.d0 tmp_dir = trimcheck (outdir) ! END IF ! CALL mp_bcast(ios, ionode_id, world_comm ) IF (ios/=0) CALL errore ('d3_readin', 'reading xq', ABS (ios) ) ! CALL bcast_d3_input() ! ! Check all namelist variables ! IF (ethr_ph.LE.0.d0) CALL errore (' d3_readin', ' Wrong ethr_ph ', 1) IF (iverbosity.NE.0.AND.iverbosity.NE.1) & CALL errore ('d3_readin', ' Wrong iverbosity ', 1) IF (fildrho.EQ.' ') CALL errore ('d3_readin', ' Wrong fildrho ', 1) IF (fild0rho.EQ.' ') CALL errore ('d3_readin', ' Wrong fild0rho ', 1) ! ! FIXME: workaround for filename mess - needed to find the correct ! location of files if ( .not. lgamma) tmp_dir = TRIM(tmp_dir)//'_ph0/' ! ! Here we finished the reading of the input file. ! Now allocate space for pwscf variables, read and check them. ! CALL read_file ( ) ! IF (lgamma) THEN nksq = nks ELSE nksq = nks / 2 ENDIF ! IF (lsda) CALL errore ('d3_readin', 'lsda not implemented', 1) IF (okvan) CALL errore ('d3_readin', 'US not implemented', 1) IF (noncolin) call errore('d3_readin', & 'd3 is not working in the noncolinear case', 1) ! IF (ntask_groups > 1) dffts%have_task_groups=.FALSE. ! ! band group not available ! IF (nbgrp /=1 ) & CALL errore('d3_readin','band parallelization not available',1) ! ! There might be other variables in the input file which describe ! partial computation of the dynamical matrix. Read them here ! CALL allocate_part ( nat ) DO it = 1, ntyp IF (amass (it) .LE.0.d0) CALL errore ('d3_readin', 'Wrong masses', & it) ENDDO IF (MOD (nks, 2) .NE.0.AND..NOT.lgamma) CALL errore ('d3_readin', & 'k-points are odd', nks) ! ! q0mode, and q0mode_todo are not allocated dynamically. Their ! dimension is fixed to 300 ! IF (3 * nat.GT.300) CALL errore ('d3_readin', 'wrong dimension of & &q0mode variable', 1) DO ii = 1, 3 * nat IF (q0mode_todo (ii) .GT.3 * nat) CALL errore ('d3_readin', ' wrong & & q0mode_todo ', 1) ENDDO RETURN END SUBROUTINE d3_readin PHonon/D3/drho_drc.f900000644000175000017500000000574412341332530012717 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE drho_drc (iudrho_x, u_x, xq_x, drc_x, scalef) !----------------------------------------------------------------------- ! Reads the variation of the charge saved on a file and changes ! it according to the variation of the core_charge ! It is used by drho_cc. Have a look there for more explanation ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : invfft USE pwcom USE phcom USE d3com USE uspp_param, ONLY : upf USE mp, ONLY : mp_barrier USE mp_world, ONLY : world_comm IMPLICIT NONE INTEGER :: iudrho_x !input: the unit containing the charge variation REAL (DP) :: xq_x (3), scalef !input: q point !input: drhocore will be added to the valence charge scaled by this factor COMPLEX (DP) :: u_x (3 * nat, 3 * nat), drc_x (ngm, ntyp) !input: the transformation modes patterns !input: contain the rhoc (without structu INTEGER :: ipert, na, mu, nt, ig, errcode, iudrho_tmp REAL (DP) :: gtau COMPLEX (DP) :: guexp COMPLEX (DP), ALLOCATABLE :: drhoc (:), drhov (:), uact (:) iudrho_tmp = iudrho_x iudrho_x = iudrho_tmp+1000 ! this must be already opened, see openfild3 ALLOCATE (drhoc( dfftp%nnr)) ALLOCATE (drhov( dfftp%nnr)) ALLOCATE (uact( 3 * nat)) DO ipert = 1, 3 * nat drhoc(:) = (0.d0, 0.d0) uact(:) = u_x (:, ipert) DO na = 1, nat mu = 3 * (na - 1) IF (ABS (uact (mu + 1) ) + ABS (uact (mu + 2) ) + & ABS (uact (mu + 3) ) > 1.0d-12) THEN nt = ityp (na) IF (upf(nt)%nlcc) THEN DO ig = 1, ngm gtau = tpi * ( (g (1, ig) + xq_x (1) ) * tau (1, na) & + (g (2, ig) + xq_x (2) ) * tau (2, na) & + (g (3, ig) + xq_x (3) ) * tau (3, na) ) guexp = tpiba * ( (g (1, ig) + xq_x (1) ) * uact (mu + 1) & + (g (2, ig) + xq_x (2) ) * uact (mu + 2) & + (g (3, ig) + xq_x (3) ) * uact (mu + 3) )& * CMPLX(0.d0, - 1.d0,kind=DP) & * CMPLX(COS (gtau), - SIN (gtau) ,kind=DP) drhoc (nl (ig) ) = drhoc (nl (ig) ) + drc_x (ig, nt) * guexp ENDDO ENDIF ENDIF ENDDO CALL invfft ('Dense', drhoc, dfftp) CALL davcio_drho2 (drhov, lrdrho, iudrho_tmp, ipert, - 1) drhov(:) = drhov(:) + scalef * drhoc(:) CALL davcio_drho2 (drhov, lrdrho, iudrho_x, ipert, + 1) ENDDO CALL mp_barrier( world_comm ) DEALLOCATE (drhoc) DEALLOCATE (drhov) DEALLOCATE (uact) RETURN END SUBROUTINE drho_drc PHonon/D3/d3com.f900000644000175000017500000000737712341332530012144 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! Common for d3toten ! module g0aux USE kinds, only: DP real(DP), pointer:: vlocg0(:,:) ! local potential at q+G for q=0 complex(DP), pointer:: vkb0 (:,:) ! contains beta functions at q=0 complex(DP), pointer:: d0rc(:,:)! contain the rhoc for q=0 end module g0aux ! ! the units of the files and the record lengths ! module units_d3 integer:: iudqwf, &! the unit with | Pc d/du(q) psi_{k+q} > iud0qwf, &! the unit with | Pc d/du(0) psi_{k+q} > iud0rho ! the unit where q=0 delta rho is written end module units_d3 ! ! the name of the files ! module d0rho character(len=256) :: fild0rho end module d0rho ! ! the variable needed to describe the patterns when q=0 ! module modesg0 USE kinds, only: DP integer :: nsymg0, &! the number of symmetries of the crystal nirrg0 ! the number of irreducible representation ! integer, pointer :: npertg0(:) ! the number of perturbations per IR complex(DP), pointer :: ug0(:,:), tg0(:,:,:,:) ! ug0: transformation modes patterns ! tg0: the symmetry in the base of pattern (q=0) end module modesg0 ! ! third order dynamical matrices (auxiliary) ! module d3aux USE kinds, only: DP complex(DP), allocatable :: & d3dyn_aux1(:,:,:), d3dyn_aux2(:,:,:), d3dyn_aux3(:,:,:), & d3dyn_aux4(:,:,:), d3dyn_aux5(:,:,:), d3dyn_aux6(:,:,:), & d3dyn_aux7(:,:,:), d3dyn_aux8(:,:,:), d3dyn_aux9(:,:,:) end module d3aux ! ! third order dynamical matrix ! module thirdorder USE kinds, only: DP complex(DP), allocatable :: d3dyn(:,:,:) ! third order dynamical matrix complex(DP), allocatable :: psidqvpsi(:,:) ! real(DP) :: ethr_ph ! eigenvalues convergence threshold real(DP), allocatable :: ef_sh(:) ! E_Fermi shift integer :: istop logical :: wraux, recv end module thirdorder ! ! test variables ! module testvar USE kinds, only: DP real(DP) :: testreal(50) integer :: testint(50) logical :: testflag(50) end module testvar ! ! the units of the files and the record lengths ! module units_d3ph integer :: & iuef, &! unit with ef_sh iupdqvp, &! unit with iupd0vp, &! unit with lrpdqvp, &! length of iudpdvp_1, &! unit with iudpdvp_2, &! unit with iudpdvp_3, &! unit with lrdpdvp ! length of records end module units_d3ph ! ! In the parallel version of the program some loop on perturbations ! may be split betweem pools. npert_i and npert_f are the initial ! and final value for a counter on the modes to be split among pools ! module npert_mod integer :: & npert_i, &! starting value for the mode counter npert_f ! final value for the mode counter end module npert_mod ! ! Variables used for computing and writing only selected modes at q=0 ! --the first index of the dthird matrix-- ! module q0modes integer :: q0mode_todo(300) ! list of the q=0 modes to be computed ! logical :: & q0mode(300), &! if .true. this mode is to be computed wrmode(300), &! if .true. this mode is to be written allmodes ! it is .true. if you are at gamma and you ! want to compute all the modes end module q0modes module d3com use g0aux use units_d3 use units_d3ph use d0rho use d3aux use thirdorder use testvar use modesg0 use npert_mod use q0modes end module d3com PHonon/D3/write_aux.f900000644000175000017500000000403012341332530013125 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine write_aux (isw) !----------------------------------------------------------------------- ! ! Writes on files partial computation of d3dyn ! USE ions_base, ONLY : nat use pwcom use phcom use d3com ! implicit none integer :: isw ! if (isw.eq.1) then d3dyn_aux1 = (0.0_dp,0.0_dp) d3dyn_aux2 = (0.0_dp,0.0_dp) d3dyn_aux3 = (0.0_dp,0.0_dp) d3dyn_aux4 = (0.0_dp,0.0_dp) d3dyn_aux5 = (0.0_dp,0.0_dp) d3dyn_aux6 = (0.0_dp,0.0_dp) d3dyn_aux7 = (0.0_dp,0.0_dp) d3dyn_aux8 = (0.0_dp,0.0_dp) d3dyn_aux9 = (0.0_dp,0.0_dp) elseif (isw.eq.2) then call zcopy (27 * nat * nat * nat, d3dyn, 1, d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux5, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux6, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux7, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux8, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux9, 1, & d3dyn_aux4, 1) call daxpy (2 * 27 * nat * nat * nat, - 1.d0, d3dyn_aux1, 1, & d3dyn_aux4, 1) call writed3dyn_5 (d3dyn_aux1, 'd3mat.1', - 1) call writed3dyn_5 (d3dyn_aux4, 'd3mat.4', - 1) call writed3dyn_5 (d3dyn_aux5, 'd3mat.5', - 1) call writed3dyn_5 (d3dyn_aux6, 'd3mat.6', - 1) call writed3dyn_5 (d3dyn_aux7, 'd3mat.7', - 1) call writed3dyn_5 (d3dyn_aux8, 'd3mat.8', - 1) call writed3dyn_5 (d3dyn_aux9, 'd3mat.9', - 1) call writed3dyn_5 (d3dyn, 'd3mat.ns', - 1) elseif (isw.eq.3) then call writed3dyn_5 (d3dyn, 'd3mat.sy', 1) endif return end subroutine write_aux PHonon/D3/dvscf.f900000644000175000017500000000711312341332530012230 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dvscf (nu_i, dvloc, xq_x) !----------------------------------------------------------------------- ! ! It reads the variation of the charge density from a file and ! calculates the variation of the local part of the variation of the ! K-S potential. ! USE ions_base, ONLY : nat, ityp, tau USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft, invfft use pwcom USE uspp_param, ONLY: upf use phcom use d3com ! implicit none integer :: nu_i ! input: mode under consideration real (DP) :: xq_x (3) ! input: coordinates of the q point complex (DP) :: dvloc (dfftp%nnr) ! output: local part of the variation ! of the K_S potential ! ! Local variables ! integer :: iudrho_x, ig, ir, mu, na, nt ! unit containing the charge variation ! countes real (DP) :: qg2, gtau ! the modulus of (q+G)^2 ! auxiliary variable: g*tau complex (DP) :: guexp ! auxiliary variable: g*u*exp(gtau) real (DP), pointer :: vloc_x (:,:) ! the local potential at G+q complex (DP), pointer :: u_x(:,:), drc_x (:,:) complex (DP), allocatable :: aux1 (:), aux2 (:) ! the transformation modes patterns ! contain drho_core for all atomic types logical :: q_eq_zero ! true if xq equal zero allocate (aux1( dfftp%nnr)) allocate (aux2( dfftp%nnr)) q_eq_zero = xq_x(1) == 0.d0 .and. xq_x(2) == 0.d0 .and. xq_x(3) == 0.d0 if (q_eq_zero) then u_x => ug0 if (nlcc_any) drc_x => d0rc vloc_x => vlocg0 iudrho_x = iud0rho else u_x => u if (nlcc_any) drc_x => drc vloc_x => vlocq iudrho_x = iudrho endif call davcio_drho (aux2, lrdrho, iudrho_x, nu_i, - 1) ! call dv_of_drho (nu_i, aux2(1), .true.) ! dvloc = aux2(:) ! deallocate (aux1, aux2) ! return dvloc (:) = aux2(:) * dmuxc(:,1,1) CALL fwfft ('Dense', aux2, dfftp) aux1 (:) = (0.d0, 0.d0) do ig = 1, ngm qg2 = (g(1,ig)+xq_x(1))**2 + (g(2,ig)+xq_x(2))**2 + (g(3,ig)+xq_x(3))**2 if (qg2 > 1.d-8) then aux1(nl(ig)) = e2 * fpi * aux2(nl(ig)) / (tpiba2 * qg2) endif enddo if (nlcc_any) aux2 (:) = (0.d0, 0.d0) do na = 1, nat mu = 3 * (na - 1) if (abs(u_x(mu+1,nu_i)) + abs(u_x(mu+2,nu_i)) + & abs(u_x(mu+3,nu_i)) > 1.0d-12) then nt = ityp (na) do ig = 1, ngm gtau = tpi * ( (g(1,ig) + xq_x(1)) * tau(1,na) + & (g(2,ig) + xq_x(2)) * tau(2,na) + & (g(3,ig) + xq_x(3)) * tau(3,na) ) guexp = tpiba * ( (g(1,ig) + xq_x(1)) * u_x(mu+1,nu_i) + & (g(2,ig) + xq_x(2)) * u_x(mu+2,nu_i) + & (g(3,ig) + xq_x(3)) * u_x(mu+3,nu_i) ) * & (0.d0,-1.d0) * CMPLX(cos(gtau),-sin(gtau),kind=DP) aux1 (nl(ig)) = aux1 (nl(ig)) + vloc_x (ig,nt) * guexp if (upf(nt)%nlcc) then aux2 (nl(ig)) = aux2 (nl(ig)) + drc_x(ig,nt) * guexp end if enddo endif enddo CALL invfft ('Dense', aux1, dfftp) dvloc (:) = dvloc(:) + aux1 (:) if (nlcc_any) then CALL invfft ('Dense', aux2, dfftp) dvloc (:) = dvloc(:) + aux2 (:) * dmuxc(:,1,1) endif if (doublegrid) call cinterpolate (dvloc, dvloc, - 1) deallocate (aux1) deallocate (aux2) return end subroutine dvscf PHonon/D3/bcast_d3_input.f900000644000175000017500000000327612341332530014032 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine bcast_d3_input !----------------------------------------------------------------------- ! ! In this routine the first processor sends input data to all ! the other processors ! ! #ifdef __MPI use pwcom use phcom use d3com use mp, only: mp_bcast use mp_world, only: world_comm use io_files, only: prefix, tmp_dir use ions_base, only: amass use control_flags, only: iverbosity use run_info, only: title implicit none integer :: root = 0 ! ! logicals ! call mp_bcast (lgamma, root, world_comm) call mp_bcast (wraux, root, world_comm) call mp_bcast (recv, root, world_comm) call mp_bcast (testflag,root, world_comm) ! ! integers ! call mp_bcast (iverbosity, root, world_comm) call mp_bcast (testint, root, world_comm) call mp_bcast (q0mode_todo, root, world_comm) call mp_bcast (istop, root, world_comm) ! ! real*8 ! call mp_bcast (amass, root, world_comm) call mp_bcast (xq, root, world_comm) call mp_bcast (ethr_ph, root, world_comm) call mp_bcast (testreal, root, world_comm) ! ! characters ! call mp_bcast (title, root, world_comm) call mp_bcast (fildyn, root, world_comm) call mp_bcast (fildrho, root, world_comm) call mp_bcast (fild0rho, root, world_comm) call mp_bcast (tmp_dir, root, world_comm) call mp_bcast (prefix, root, world_comm) #endif return end subroutine bcast_d3_input PHonon/D3/print_clock_d3.f900000644000175000017500000000272612341332530014025 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine print_clock_d3 USE io_global, ONLY : stdout use d3com implicit none WRITE( stdout, * ) call print_clock ('D3TOTEN') call print_clock ('d3_setup') call print_clock ('phq_init') WRITE( stdout, * ) call print_clock ('solve_linter') call print_clock ('ortho') call print_clock ('cgsolve') call print_clock ('incdrhoscf') call print_clock ('dv_of_drho') #ifdef __MPI call print_clock ('psymdvscf') call print_clock ('psymd0rho') #else call print_clock ('symdvscf') #endif WRITE( stdout, * ) call print_clock ('cgsolve') call print_clock ('ch_psi') WRITE( stdout, * ) call print_clock ('ch_psi') call print_clock ('h_psiq') call print_clock ('last') WRITE( stdout, * ) call print_clock ('h_psiq') call print_clock ('firstfft') call print_clock ('product') call print_clock ('secondfft') WRITE( stdout, * ) WRITE( stdout, * ) ' General routines' call print_clock ('calbec') call print_clock ('fft') call print_clock ('ffts') call print_clock ('fftw') call print_clock ('cinterpolate') call print_clock ('davcio') WRITE( stdout, * ) #ifdef __MPI WRITE( stdout, * ) ' Parallel routines' call print_clock ('reduce') #endif return end subroutine print_clock_d3 PHonon/D3/drho_cc.f900000644000175000017500000000247212341332530012527 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine drho_cc (iflag) !----------------------------------------------------------------------- ! ! Used when non_linear_core_correction are present to change the files ! containing the variation of the charge ! iflag = +1 : ! adds the variation of the core charge to the variation of the ! valence charge ( both for xq.eq.0 and xq.ne.0 ) ! ! iflag = -1 : ! subtracts the variation of the core charge to the variation of ! the total charge --used to set drho and d0rho as they were ! before the first call of drho_cc-- ! USE kinds, only : DP use pwcom use phcom use d3com implicit none integer :: iflag real (DP) :: xq0 (3), scalef if (.not.nlcc_any) return if (iflag.eq. - 1) then iudrho = iudrho-1000 iud0rho=iud0rho-1000 RETURN else scalef = 1.d0 end if xq0 = 0.d0 call drho_drc (iud0rho, ug0, xq0, d0rc, scalef) if (.not.lgamma) call drho_drc (iudrho, u, xq, drc, scalef) return end subroutine drho_cc PHonon/D3/d0rhod2v.f900000644000175000017500000002024212341332530012551 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE d0rhod2v (ipert, drhoscf) !----------------------------------------------------------------------- ! calculates the term containing the second variation of the potential ! and the first variation of the charge density with respect to a ! perturbation at q=0 ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE kinds, ONLY : DP USE uspp, ONLY : dvan USE uspp_param, ONLY : nh USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE pwcom USE wavefunctions_module, ONLY : evc USE phcom USE d3com USE mp_global, ONLY : my_pool_id, inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! INTEGER :: ipert ! index of the perturbation associated with drho COMPLEX (DP) :: drhoscf (dfftp%nnr)! the variation of the charge density ! INTEGER :: icart, & ! counter on polarizations jcart, & ! counter on polarizations na_icart, & ! counter on modes na_jcart, & ! counter on modes na, & ! counter on atoms ng, & ! counter on G vectors nt, & ! counter on atomic types ik, & ! counter on k points ikk, & ! counter on k points ig, & ! counter on G vectors ibnd, & ! counter on bands nu_i, & ! counter on modes nu_j, & ! counter on modes nu_k, & ! counter on modes ikb, jkb, & ! counter on beta functions nrec, & ! record position of dwfc ios ! integer variable for I/O control REAL (DP) :: gtau, & ! the product G*\tau_s wgg ! the weight of a K point COMPLEX (DP) :: zdotc, d3dywrk (3*nat,3*nat), fac, alpha(8), work COMPLEX (DP), ALLOCATABLE :: work0 (:), work1 (:), work2 (:), & work3 (:), work4 (:), work5 (:), & work6 (:) ! auxiliary space ALLOCATE (work0(dfftp%nnr)) ALLOCATE (work1(npwx)) ALLOCATE (work2(npwx)) ALLOCATE (work3(npwx)) ALLOCATE (work4(npwx)) ALLOCATE (work5(npwx)) ALLOCATE (work6(npwx)) d3dywrk (:,:) = (0.d0, 0.d0) ! ! Here the contribution deriving from the local part of the potential ! IF ( my_pool_id == 0 ) THEN ! ! ... computed only by the first pool (no sum over k needed) ! work0 (:) = drhoscf (:) CALL fwfft ('Dense', work0, dfftp) DO na = 1, nat DO icart = 1,3 na_icart = 3*(na-1)+icart DO jcart = 1,3 na_jcart = 3*(na-1)+jcart DO ng = 1, ngm gtau = tpi * ( g(1,ng)*tau(1,na) + & g(2,ng)*tau(2,na) + & g(3,ng)*tau(3,na) ) fac = CMPLX(COS(gtau),SIN(gtau),kind=DP) d3dywrk(na_icart,na_jcart) = & d3dywrk(na_icart,na_jcart) - & tpiba2 * g(icart,ng) * g(jcart,ng) * & omega * vloc(igtongl(ng),ityp(na)) * & fac*work0(nl(ng)) ENDDO ENDDO ENDDO WRITE( stdout,*) na WRITE( stdout,'(3(2f10.6,2x))') & ((d3dywrk(3*(na-1)+icart,3*(na-1)+jcart), & jcart=1,3),icart=1,3) ENDDO CALL mp_sum( d3dywrk, intra_pool_comm ) ! END IF ! ! each pool contributes to next term ! ! Here we compute the nonlocal (Kleinman-Bylander) contribution. ! REWIND (unit=iunigk) DO ik = 1, nksq READ (iunigk, err = 200, iostat = ios) npw, igk 200 CALL errore ('d0rhod2v', 'reading igk', ABS (ios) ) IF (lgamma) THEN ikk = ik npwq = npw ELSE ikk = 2 * ik - 1 READ (iunigk, err = 300, iostat = ios) npwq, igkq 300 CALL errore ('d0rhod2v', 'reading igkq', ABS (ios) ) npwq = npw ENDIF wgg = wk (ikk) CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) CALL init_us_2 (npw, igk, xk (1, ikk), vkb0) ! ! Reads the first variation of the wavefunction projected on conduction ! nrec = (ipert - 1) * nksq + ik CALL davcio (dpsi, lrdwf, iudwf, nrec, - 1) ! ! In the metallic case corrects dpsi so as that the density matrix ! will be: Sum_{k,nu} 2 * | dpsi > < psi | ! IF (degauss /= 0.d0) THEN nrec = ipert + (ik - 1) * 3 * nat CALL davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, - 1) CALL dpsi_corr (evc, psidqvpsi, ikk, ikk, ipert) ENDIF DO icart = 1, 3 DO jcart = 1, 3 DO ibnd = 1, nbnd DO ig = 1, npw work1(ig)= evc(ig,ibnd)*tpiba*(xk(icart,ikk)+g(icart,igk(ig))) work2(ig)= evc(ig,ibnd)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work3(ig)=dpsi(ig,ibnd)*tpiba*(xk(icart,ikk)+g(icart,igk(ig))) work4(ig)=dpsi(ig,ibnd)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work5(ig)= work1(ig)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work6(ig)= work3(ig)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) ENDDO jkb=0 DO nt = 1, ntyp DO na = 1, nat IF (ityp (na) == nt) THEN na_icart = 3 * (na - 1) + icart na_jcart = 3 * (na - 1) + jcart DO ikb = 1, nh (nt) jkb=jkb+1 alpha (1) = zdotc (npw, work1, 1, vkb0(1,jkb), 1) alpha (2) = zdotc (npw, vkb0(1,jkb), 1, work4, 1) alpha (3) = zdotc (npw, work2, 1, vkb0(1,jkb), 1) alpha (4) = zdotc (npw, vkb0(1,jkb), 1, work3, 1) alpha (5) = zdotc (npw, work5, 1, vkb0(1,jkb), 1) alpha (6) = zdotc (npw, vkb0(1,jkb), 1, dpsi (1,ibnd), 1) alpha (7) = zdotc (npw, evc (1,ibnd), 1, vkb0(1,jkb), 1) alpha (8) = zdotc (npw, vkb0(1,jkb), 1, work6, 1) #ifdef __MPI CALL mp_sum( alpha, intra_pool_comm ) #endif d3dywrk (na_icart, na_jcart) = d3dywrk (na_icart, na_jcart) & + (alpha(1)*alpha(2) + alpha(3)*alpha(4) & - alpha(5)*alpha(6) - alpha(7)*alpha(8)) * & dvan (ikb,ikb,nt) * wgg * 2.0d0 ENDDO END IF ENDDO ENDDO ENDDO ENDDO ENDDO ENDDO ! CALL mp_sum ( d3dywrk, inter_pool_comm ) ! ! Rotate the dynamical matrix on the basis of patterns ! first index does not need to be rotated ! nu_k = ipert DO nu_i = 1, 3 * nat DO nu_j = 1, 3 * nat work = (0.0d0, 0.0d0) DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na-1) + icart DO jcart = 1, 3 na_jcart = 3 * (na-1) + jcart work = work + CONJG(u(na_icart,nu_i)) * & d3dywrk(na_icart,na_jcart) * & u(na_jcart,nu_j) ENDDO ENDDO ENDDO d3dyn(nu_k,nu_i,nu_j) = d3dyn(nu_k,nu_i,nu_j) + work IF (allmodes) THEN d3dyn(nu_j,nu_k,nu_i) = d3dyn(nu_j,nu_k,nu_i) + work d3dyn(nu_i,nu_j,nu_k) = d3dyn(nu_i,nu_j,nu_k) + work ENDIF ENDDO ENDDO DEALLOCATE (work6) DEALLOCATE (work5) DEALLOCATE (work4) DEALLOCATE (work3) DEALLOCATE (work2) DEALLOCATE (work1) DEALLOCATE (work0) RETURN END SUBROUTINE d0rhod2v PHonon/D3/d3_symdynph.f900000644000175000017500000001657612341332530013401 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine d3_symdynph (xq, phi, s, invs, rtau, irt, irgq, nsymq, & nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine receives as input an unsymmetrized dynamical ! matrix expressed on the crystal axes and imposes the symmetry ! of the small group of q. Furthermore it imposes also the symmetry ! q -> -q+G if present. ! ! USE kinds, only : DP USE constants, only : tpi implicit none ! ! The dummy variables ! integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each vector ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the rotation sending q -> real (DP) :: xq (3), rtau (3, 48, nat) ! input: the q point ! input: the R associated at each t logical :: minus_q ! input: true if a symmetry q->-q+G complex (DP) :: phi (3, 3, 3, nat, nat, nat) ! inp/out: the matrix to symmetrize ! ! local variables ! integer :: isymq, sna, snb, snc, irot, na, nb, nc, ipol, jpol, & lpol, kpol, mpol, npol ! counters integer, allocatable:: iflb (:,:,:) ! used to account for symmetrized elements real (DP) :: arg ! the argument of the phase complex (DP), allocatable :: phip (:,:,:,:,:,:) ! work space complex (DP) :: work (3, 3, 3), fase, faseq (48) ! the phase factor ! the phases for each symmetry ! ! We start by imposing hermiticity ! do nc = 1, nat do na = 1, nat do nb = 1, nat do kpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 phi (kpol, ipol, jpol, nc, na, nb) = 0.5d0 * & (phi (kpol, ipol, jpol, nc, na, nb) + & CONJG(phi (kpol, jpol, ipol, nc, nb, na) ) ) phi (kpol, jpol, ipol, nc, nb, na) = & CONJG(phi (kpol, ipol, jpol, nc, na, nb) ) enddo enddo enddo enddo enddo enddo ! ! If no other symmetry is present we quit here ! if ( (nsymq == 1) .and. (.not.minus_q) ) return allocate (phip( 3, 3, 3, nat, nat, nat)) ! ! Then we impose the symmetry q -> -q+G if present ! if (minus_q) then do nc = 1, nat do na = 1, nat do nb = 1, nat do mpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 work = (0.d0, 0.d0) snc = irt (irotmq, nc) sna = irt (irotmq, na) snb = irt (irotmq, nb) arg = 0.d0 do kpol = 1, 3 arg = arg + (xq (kpol) * (rtau (kpol, irotmq, na) - & rtau (kpol, irotmq, nb) ) ) enddo arg = arg * tpi fase = CMPLX(cos (arg), sin (arg) ,kind=DP) do npol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (mpol, ipol, jpol) = work (mpol, ipol, jpol) + & fase * s (ipol, kpol, irotmq) * & s (jpol, lpol, irotmq) * & s (mpol, npol, irotmq) * & phi (npol, kpol, lpol, snc, sna, snb) enddo enddo enddo phip (mpol, ipol, jpol, nc, na, nb) = & (phi (mpol, ipol, jpol, nc, na, nb) + & CONJG(work (mpol, ipol, jpol) ) ) * 0.5d0 enddo enddo enddo enddo enddo enddo phi = phip endif deallocate (phip) ! ! Here we symmetrize with respect to the small group of q ! if (nsymq == 1) return allocate (iflb( nat, nat, nat)) do na = 1, nat do nb = 1, nat do nc = 1, nat iflb (nc, na, nb) = 0 enddo enddo enddo do nc = 1, nat do na = 1, nat do nb = 1, nat if (iflb (nc, na, nb) .eq.0) then work = (0.d0, 0.d0) do isymq = 1, nsymq irot = irgq (isymq) snc = irt (irot, nc) sna = irt (irot, na) snb = irt (irot, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - & rtau (ipol, irot, nb) ) ) enddo arg = arg * tpi faseq (isymq) = CMPLX(cos (arg), sin (arg) ,kind=DP) do mpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 do npol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (mpol, ipol, jpol) = work (mpol, ipol, jpol) + & s (ipol, kpol, irot) * & s (jpol, lpol, irot) * & s (mpol, npol, irot) * & phi (npol, kpol, lpol, snc, sna, snb) & * faseq (isymq) enddo enddo enddo enddo enddo enddo enddo do isymq = 1, nsymq irot = irgq (isymq) snc = irt (irot, nc) sna = irt (irot, na) snb = irt (irot, nb) do mpol = 1, 3 do ipol = 1, 3 do jpol = 1, 3 phi (mpol, ipol, jpol, snc, sna, snb) = (0.d0, 0.d0) do npol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 phi (mpol, ipol, jpol, snc, sna, snb) = & phi (mpol, ipol, jpol, snc, sna, snb) +& s (mpol, npol, invs (irot) ) * & s (ipol, kpol, invs (irot) ) * & s (jpol, lpol, invs (irot) ) * & work (npol, kpol, lpol) * & CONJG(faseq (isymq) ) enddo enddo enddo enddo enddo enddo iflb (snc, sna, snb) = 1 enddo endif enddo enddo enddo phi = phi / DBLE(nsymq) deallocate (iflb) return end subroutine d3_symdynph PHonon/D3/incdrhoscf2.f900000644000175000017500000000664012341332530013333 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine incdrhoscf2 (drhoscf, weight, ik, dbecsum, mode, flag) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! ! USE ions_base, ONLY : nat USE kinds, only : DP USE fft_base, ONLY : dffts USE fft_interfaces, ONLY : invfft use pwcom USE wavefunctions_module, ONLY: evc USE uspp, ONLY: okvan USE uspp_param, ONLY: nhm use phcom implicit none integer :: ik ! input: the k point real (DP) :: weight ! input: the weight of the k point complex (DP) :: drhoscf (dffts%nnr), dbecsum (nhm * (nhm + 1) / 2, nat) ! output: the change of the charge densit ! inp/out: the accumulated dbec integer :: mode, flag ! flag =1 if dpsi is used (in solve_linte ! flag!=1 if dpsi is not used (in addusdd ! ! here the local variable ! real (DP) :: wgt ! the effective weight of the k point complex (DP), allocatable :: psi (:), dpsic (:) ! the wavefunctions in real space ! the change of wavefunctions in real space integer :: ibnd, jbnd, ikk, ir, ig ! counters call start_clock ('incdrhoscf') allocate (dpsic( dffts%nnr)) allocate (psi ( dffts%nnr)) wgt = 2.d0 * weight / omega if (lgamma) then ikk = ik else ikk = 2 * ik - 1 endif ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! ! do ibnd = 1,nbnd_occ(ikk) do ibnd = 1, nbnd psi (:) = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Wave', psi, dffts) dpsic(:) =(0.d0, 0.d0) ! ! here we add the term in the valence due to the change of the ! constraint. dvpsi is used as work space, dpsi is unchanged ! if (flag == 1) then dvpsi (:, ibnd) = dpsi (:, ibnd) else dvpsi (:, ibnd) = (0.d0, 0.d0) endif ! call zgemm('N','N', npwq, nbnd, nbnd, (1.d0,0.d0), ! + evq, npwx, prodval(1,1,mode),nbnd, ! + (1.d0,0.d0),dvpsi,npwx) if (okvan) then call errore ('incdrhoscf2', 'US not allowed', 1) ! do jbnd=1,nbnd ! call zaxpy(npwq,prodval(jbnd,ibnd,mode), ! + evq(1,jbnd),1,dvpsi(1,ibnd),1) ! enddo endif do ig = 1, npwq dpsic (nls (igkq (ig) ) ) = dvpsi (ig, ibnd) enddo CALL invfft ('Wave', dpsic, dffts) do ir = 1, dffts%nnr drhoscf (ir) = drhoscf (ir) + wgt * CONJG(psi (ir) ) * dpsic (ir) ! if (ir.lt.20) WRITE( stdout,*) drhoscf(ir) enddo enddo call addusdbec (ik, wgt, dvpsi, dbecsum) ! WRITE( stdout,*) '*********************' ! do ig=1,20 ! WRITE( stdout,*) dbecsum(ig,1) ! enddo ! call stoallocate (ph(.true.)) deallocate (psi) deallocate (dpsic) call stop_clock ('incdrhoscf') return end subroutine incdrhoscf2 PHonon/D3/d3_init.f900000644000175000017500000000704412341332530012457 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE d3_init !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat, ntyp => nsp USE pwcom USE uspp_param, ONLY : upf USE atom, ONLY : msh, rgrid USE fft_base, ONLY : dfftp USE phcom USE d3com USE mp, ONLY : mp_barrier USE mp_world, ONLY : world_comm USE symm_base, ONLY : s, ftau USE nlcc_ph, ONLY : nlcc_any, drc IMPLICIT NONE INTEGER :: nt, irr, irr1, ipert, imode0, errcode REAL (DP) :: work (3) COMPLEX (DP), ALLOCATABLE :: drhoscf (:,:) COMPLEX (DP), ALLOCATABLE :: drhoscf2 (:,:,:) ALLOCATE (drhoscf( dfftp%nnr, 3)) ! ! the fourier trasform of the core charge both for q=0 and q.ne.0 ! IF (nlcc_any) THEN ! ! drc is allocated in phq_setup ! IF (.NOT.lgamma) THEN ALLOCATE (d0rc( ngm, ntyp)) work = 0.d0 CALL set_drhoc (work, drc) d0rc (:,:) = drc (:,:) ELSE d0rc => drc ENDIF ! ! drc is calculated in phq_init ! call set_drhoc(xq) ENDIF ! ! uses the same initialization routines as the phonon program ! Temporary: Note that now phq_init uses buffers so the size of the ! records must be declared 1/2 of davcio (please fix me or use buffers in ! d3) ! lrwfc=lrwfc/2 CALL phq_init lrwfc=lrwfc*2 CALL write_igk ! ! the fourier components of the local potential at q+G for q=0 ! IF (.NOT.lgamma) THEN vlocg0 (:,:) = 0.d0 work = 0.d0 DO nt = 1, ntyp CALL setlocq (work, rgrid(nt)%mesh, msh(nt), rgrid(nt)%rab, & rgrid(nt)%r, upf(nt)%vloc, upf(nt)%zp, tpiba2, ngm, g, & omega, vlocg0(1,nt) ) ENDDO ENDIF ! ! Reads the q=0 variation of the charge --d0rho-- and symmetrizes it ! DO irr = 1, nirrg0 imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npertg0 (irr1) ENDDO DO ipert = 1, npertg0 (irr) CALL davcio_drho2 (drhoscf(1,ipert), lrdrho, iud0rho, & imode0+ipert, - 1) ENDDO #ifdef __MPI CALL psymd0rho (npertg0(irr), irr, drhoscf) #else CALL symd0rho (npertx, npertg0(irr), irr, drhoscf, s, ftau, nsymg0, & irgq, tg0, nat, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, & dfftp%nr2x, dfftp%nr3x) #endif DO ipert = 1, npertg0 (irr) CALL davcio_drho2 (drhoscf(1,ipert), lrdrho, iud0rho, & imode0+ipert, +1) ENDDO ENDDO ! ! Reads the variation of the charge --drho-- and symmetrizes it ! IF (.NOT.lgamma) THEN imode0 = 0 DO irr = 1, nirr imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npert (irr1) ENDDO ALLOCATE (drhoscf2( dfftp%nnr, nspin,npert(irr) )) DO ipert = 1, npert (irr) CALL davcio_drho (drhoscf2(1,1,ipert), lrdrho, iudrho, & imode0+ipert, -1) ENDDO #ifdef __MPI CALL psymdvscf (npert(irr), irr, drhoscf2) #else CALL symdvscf (npert(irr), irr, drhoscf2) #endif DO ipert = 1, npert(irr) CALL davcio_drho (drhoscf2(1,1,ipert), lrdrho, iudrho, & imode0+ipert, +1) ENDDO DEALLOCATE (drhoscf2) ENDDO ENDIF CALL mp_barrier( world_comm ) DEALLOCATE(drhoscf) RETURN END SUBROUTINE d3_init PHonon/D3/dpsidpsidv.f900000644000175000017500000002107312341332530013275 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dpsidpsidv !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, only : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum use pwcom use phcom use d3com implicit none integer :: ik, ikk, ikq, ibnd, jbnd, nu_i, nu_j, nu_z, nrec real (DP) :: wgauss, wga (nbnd), wgq (nbnd), w0gauss, w0g (nbnd), & deltae, wg1, wg2, wwg complex (DP) :: wrk, wrk0, zdotc complex (DP), allocatable :: dqpsi (:,:), ps1_ij (:,:), ps1_ji (:,:),& ps3_ij (:,:), ps2_ji (:,:), d3dyn1 (:,:,:), d3dyn2 (:,:,:),& d3dyn3 (:,:,:) allocate (dqpsi( npwx, nbnd)) if (degauss /= 0.d0) then allocate (ps1_ij( nbnd, nbnd)) allocate (ps1_ji( nbnd, nbnd)) allocate (ps3_ij( nbnd, nbnd)) allocate (ps2_ji( nbnd, nbnd)) endif allocate (d3dyn1( 3 * nat, 3 * nat, 3 * nat)) if (.not.allmodes) then allocate (d3dyn2( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn3( 3 * nat, 3 * nat, 3 * nat)) endif d3dyn1 (:,:,:) = (0.d0, 0.d0) if (.not.allmodes) then d3dyn2 (:,:,:) = (0.d0, 0.d0) d3dyn3 (:,:,:) = (0.d0, 0.d0) endif do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif if (degauss /= 0.d0) then do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) wgq (ibnd) = wgauss ( (ef - et (ibnd, ikq) ) / degauss, ngauss) w0g (ibnd) = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, & ngauss) / degauss enddo endif do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) if (degauss /= 0.d0) then nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (ps1_ij, lrdpdvp, iudpdvp_1, nrec, - 1) nrec = nu_j + (nu_i - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (ps1_ji, lrdpdvp, iudpdvp_1, nrec, - 1) endif do nu_z = 1, 3 * nat if (q0mode (nu_z) ) then nrec = nu_z + (ik - 1) * 3 * nat call davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, - 1) wrk0 = CMPLX(0.d0, 0.d0,kind=DP) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd do jbnd = 1, nbnd if (degauss /= 0.d0) then deltae = et (ibnd, ikk) - et (jbnd, ikk) if (abs (deltae) > 1.0d-5) then wg1 = wga (ibnd) / deltae wg2 = wga (jbnd) / deltae wrk0 = wrk0 + psidqvpsi (jbnd, ibnd) * & (wg1 * ps1_ij (ibnd, jbnd) - & wg2 * CONJG(ps1_ji (jbnd, ibnd) ) ) else wg1 = wga (ibnd) wwg = w0g (ibnd) wrk0 = wrk0 - psidqvpsi (jbnd, ibnd) * wwg * & ps1_ij (ibnd, jbnd) wrk = wrk - psidqvpsi (jbnd, ibnd) * wg1 * zdotc & (npwq, dpsi (1, ibnd), 1, dqpsi (1, jbnd), 1) endif else wrk = wrk - psidqvpsi (jbnd, ibnd) * zdotc & (npwq, dpsi (1, ibnd), 1, dqpsi (1, jbnd), 1) endif enddo enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif wrk = wrk + wrk0 wrk = 2.d0 * wk (ikk) * wrk d3dyn1 (nu_z, nu_i, nu_j) = d3dyn1 (nu_z, nu_i, nu_j) + wrk endif enddo enddo enddo if (.not.allmodes) then do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) do nu_i = 1, 3 * nat if (q0mode (nu_i) ) then nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iud0qwf, nrec, - 1) if (degauss /= 0.d0) then nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * & nat call davcio (ps3_ij, lrdpdvp, iudpdvp_3, nrec, - 1) nrec = nu_j + (nu_i - 1) * 3 * nat + (ik - 1) * 9 * nat * & nat call davcio (ps2_ji, lrdpdvp, iudpdvp_2, nrec, - 1) endif do nu_z = 1, 3 * nat nrec = nu_z + (ik - 1) * 3 * nat call davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, - 1) wrk0 = CMPLX(0.d0, 0.d0,kind=DP) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd do jbnd = 1, nbnd if (degauss /= 0.d0) then deltae = et (ibnd, ikk) - et (jbnd, ikq) if (abs (deltae) > 1.0d-5) then wg1 = wga (ibnd) / deltae wg2 = wgq (jbnd) / deltae wrk0 = wrk0 + psidqvpsi (jbnd, ibnd) * & (wg1 * ps2_ji (ibnd, jbnd) - & wg2 * CONJG(ps3_ij (jbnd, ibnd) ) ) else wg1 = wga (ibnd) wwg = w0g (ibnd) wrk0 = wrk0 - psidqvpsi (jbnd, ibnd) * wwg * & ps2_ji (ibnd, jbnd) wrk = wrk - psidqvpsi (jbnd, ibnd) * wg1 * & zdotc (npwq, dqpsi (1, ibnd), 1, & dpsi (1, jbnd), 1) endif else wrk = wrk - psidqvpsi (jbnd, ibnd) * zdotc & (npwq, dqpsi (1, ibnd), 1, dpsi (1, jbnd), 1) endif enddo enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif wrk = wrk + wrk0 wrk = 2.d0 * wk (ikk) * wrk d3dyn2 (nu_i, nu_j, nu_z) = d3dyn2 (nu_i, nu_j, nu_z) & + wrk d3dyn3 (nu_i, nu_z, nu_j) = d3dyn3 (nu_i, nu_z, nu_j) & + CONJG(wrk) enddo endif enddo enddo endif enddo #ifdef __MPI call mp_sum( d3dyn1, inter_pool_comm ) if (.not.allmodes) then call mp_sum( d3dyn2, inter_pool_comm ) call mp_sum( d3dyn3, inter_pool_comm ) endif #endif do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat do nu_z = 1, 3 * nat if (allmodes) then d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) + & d3dyn1 (nu_z, nu_i, nu_j) d3dyn_aux6 (nu_i, nu_j, nu_z) = d3dyn_aux6 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) & + d3dyn1 (nu_z, nu_i, nu_j) else d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) + & d3dyn3 (nu_i, nu_j, nu_z) d3dyn_aux6 (nu_i, nu_j, nu_z) = d3dyn_aux6 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) & + d3dyn3 (nu_i, nu_j, nu_z) endif enddo enddo enddo deallocate (dqpsi) if (degauss /= 0.d0) then deallocate (ps1_ij) deallocate (ps1_ji) deallocate (ps3_ij) deallocate (ps2_ji) endif deallocate (d3dyn1) if (.not.allmodes) then deallocate (d3dyn2) deallocate (d3dyn3) endif return end subroutine dpsidpsidv PHonon/D3/allocate_pert_d3.f900000644000175000017500000000200712341332530014324 0ustar mbamba! ! Copyright (C) 2001-2009 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_pert_d3() !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities depending on the ! maximum number of perturbations ! USE kinds, only : DP USE ions_base, ONLY : nat USE modes, ONLY : npertx, t, tmq USE modesg0, ONLY : tg0 USE control_ph, ONLY : lgamma implicit none ! ! allocate space for the quantities with dimensions that depend ! on the maximum number of perturbations ! ALLOCATE (t (npertx, npertx, 48, 3*nat)) ALLOCATE (tmq (npertx, npertx, 3*nat)) IF (lgamma) THEN tg0 => t ELSE allocate (tg0( npertx, npertx, 48, 3*nat)) ENDIF RETURN END SUBROUTINE allocate_pert_d3 PHonon/D3/d3toten.f900000644000175000017500000002243012341332530012502 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- program d3toten !----------------------------------------------------------------------- ! use pwcom use phcom use d3com USE ions_base, ONLY : nat, ityp, ntyp => nsp, zv, tau USE io_global, ONLY : stdout use io_files, ONLY : prefix use control_flags, ONLY : gamma_only USE mp_global, ONLY : mp_startup USE environment, ONLY : environment_start implicit none character(len=9) :: cdate, ctime, code = 'D3TOTEN' integer :: nu_i, nu_i0, irecv real (DP) :: t0, t1, get_clock ! ! gamma_only = .false. all_done=.false. ! ! Initialize MPI, clocks, print initial messages ! #ifdef __MPI CALL mp_startup ( ) #endif CALL environment_start ( code ) ! ! Initialization routines ! call d3_readin call allocate_d3 call d3_setup call d3_summary call openfild3 call d3_init call print_clock ('D3TOTEN') ! ! Used for testing purposes: if wraux=.true. it writes ! different terms of the third derivative matrix in different files. ! if (wraux) call write_aux (1) d3dyn(:,:,:) = (0.d0, 0.d0) ! nu_i0 = 1 if (recv) then ! ! If recv.eq.true. this is a recover run ! call d3_recover (irecv, - 1) WRITE( stdout, * ) ' Recover Run index:', irecv if (irecv.ge.401.and.irecv.lt.499) then nu_i0 = irecv - 400 goto 304 else goto (301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, & 312, 313) irecv endif endif ! ! Non-selfconsistent calculation of the wavefunctions ! write( stdout, '(/,5x,"Nscf calculating of the perturbed wavefunctions")') ! ! It calculates the variation of wavefunctions | d/du(q) psi(k) > ! t0 = get_clock ('D3TOTEN') if (.not.lgamma) then ! WRITE( stdout, '(/,5x,"calling gen_dwfc(1)")') write( stdout, '(/,5x,"Calculating for the wavevector q")') call gen_dwfc (1) call d3_recover (1, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dwfc(1) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 endif if (istop.eq.1) stop ! ! It calculates the variation of wavefunctions | d/du(q=0) psi(k) > ! 301 continue ! WRITE( stdout, '(/,5x,"calling gen_dwfc(3)")') write( stdout, '(/,5x,"Calculating for the wavevector q=0 at the original k-points")') call gen_dwfc (3) call d3_recover (2, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dwfc(3) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.2) stop ! ! It calculates the variation of wavefunctions | d/du(q=0) psi(k+q) > ! to be used for the terms < dpsi | dpsi > ! 302 continue if (.not.lgamma) then write( stdout, '(/,5x,"Calculating for the wavevector q=0 at the (k+q)-points")') WRITE( stdout, '(/,5x,"calling gen_dwfc(2)")') call gen_dwfc (2) call d3_recover (3, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dwfc(2) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 endif write( stdout, '(/,5x,"Finished the ncf calculation of the perturbed wavefunctions")') if (istop.eq.3) stop ! ! It writes on files terms of the type: , that ! will be used for the metallic case ! 303 continue WRITE( stdout, '(/,5x,"calling gen_dpdvp")') call gen_dpdvp call d3_recover (4, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"gen_dpdvp cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.4) stop ! ! It calculates the term < dpsi| dH | dpsi > ! 304 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements ")') do nu_i = nu_i0, 3 * nat if (q0mode (nu_i) ) then WRITE( stdout, '(/,5x,"calling dpsidvdpsi:",i3)') nu_i call dpsidvdpsi (nu_i) call d3_recover (401 + nu_i, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"dpsidvdpsi",i3," cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') nu_i, t1, t0 if (istop.gt.400.and.nu_i.eq. (istop - 400) ) stop endif enddo call d3_recover (5, + 1) if (istop.eq.5) stop ! ! It calculates the term < dpsi| dpsi > < psi | dH | psi> ! 305 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements < psi|dH|psi> ")') WRITE( stdout, '(/,5x,"calling dpsidpsidv")') call dpsidpsidv call d3_recover (6, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"dpsidpsidv cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.6) stop ! ! It calculates the term drho * d2V ! 306 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements ")') WRITE( stdout, '(/,5x,"calling drhod2v")') call drhod2v call d3_recover (7, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"drhod2v cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.7) stop ! ! It calculates the term rho * d3V ! 307 continue WRITE( stdout, '(/,5x,"Calculating the matrix elements ")') WRITE( stdout, '(/,5x,"calling d3vrho")') call d3vrho call d3_recover (8, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3vrho cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.8) stop ! ! It calculates the contribution due to ionic term ! 308 continue WRITE( stdout, '(/,5x,"Calculating the Ewald contribution")') WRITE( stdout, '(/,5x,"calling d3ionq")') call d3ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, & gg, ngm, gcutm, nmodes, u, ug0, npert_i, npert_f, q0mode, d3dyn) call d3_recover (9, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3ionq cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.9) stop ! ! In the metallic case some additional terms are needed ! 309 continue WRITE( stdout, '(/,5x,"Calculating the valence contribution")') WRITE( stdout, '(/,5x,"calling d3_valence")') call d3_valence call d3_recover (10, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3_valence cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (istop.eq.10) stop ! ! drho_cc(+1) adds to the variation or the charge -written on a file- ! the variation of the core charge. The variation of the charge, ! modified this way is used by the routines d3_exc and d3dyn_cc. ! drho_cc(-1) restores drho as it was before (useless) ! 310 continue WRITE( stdout, '(/,5x,"calling drho_cc(+1)")') call drho_cc ( + 1) call d3_recover (11, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"drho_cc(+1) cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 ! ! It calculates d3Ei * drho * drho * drho, where drho is the variation ! of the charge and d3Ei is the third derivative of the ! Kohn-Sham-Energy term depending on the charge density. ! 311 continue WRITE( stdout, '(/,5x,"Calculating the exchange-correlation contribution")') WRITE( stdout, '(/,5x,"calling d3_exc")') call d3_exc call d3_recover (12, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3_exc cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 ! ! It calculates additional terms due to non_linear-core-corrections ! 312 continue WRITE( stdout, '(/,5x,"Calculating the core-correction contribution")') WRITE( stdout, '(/,5x,"calling d3dyn_cc")') call d3dyn_cc call d3_recover (13, + 1) t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3dyn_cc cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 ! ! drho is restored as it was before ! ! WRITE( stdout,'(/,5x,"calling drho_cc(-1)")') ! call drho_cc(-1) ! t1 = get_clock('D3TOTEN') - t0 ! t0 = get_clock('D3TOTEN') ! WRITE( stdout,'(5x,"drho_cc(-1) time: ",f12.2, ! + " sec Total time:",f12.2," sec")') t1,t0 if (wraux) call write_aux (2) ! ! Symmetrizes d3dyn, calculates the q in the star and writes the result ! for every q on a file. ! 313 continue WRITE( stdout, '(/,5x,"Symmetrizing and writing the tensor to disc")') WRITE( stdout, '(/,5x,"calling d3matrix")') call d3matrix t1 = get_clock ('D3TOTEN') - t0 t0 = get_clock ('D3TOTEN') WRITE( stdout, '(5x,"d3matrix cpu time:",f9.2, & & " sec Total time:",f12.2," sec")') t1, t0 if (wraux) call write_aux (3) call stop_d3 (.true.) end program d3toten PHonon/D3/allocate_d3.f900000644000175000017500000000353412341332530013300 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_d3 !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities needed for the third ! derivative of the total energy ! USE ions_base, ONLY : nat, ntyp => nsp USE uspp, ONLY : nkb, vkb use pwcom use phcom use d3com implicit none call allocate_phq if (lgamma) then vlocg0 => vlocq npertg0=> npert vkb0 => vkb ug0 => u else allocate (vlocg0( ngm, ntyp)) allocate (ug0( 3*nat, 3*nat)) allocate (npertg0( 3*nat)) allocate (vkb0( npwx , nkb)) endif allocate (psidqvpsi( nbnd, nbnd)) allocate (d3dyn( 3 * nat, 3 * nat, 3 * nat)) if (degauss.ne.0.d0) allocate (ef_sh( 3 * nat)) allocate (d3dyn_aux1 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux2 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux3 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux4 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux5 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux6 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux7 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux8 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn_aux9 ( 3 * nat, 3 * nat, 3 * nat)) d3dyn_aux1 (:,:,:) = (0.d0, 0.d0) d3dyn_aux2 (:,:,:) = (0.d0, 0.d0) d3dyn_aux3 (:,:,:) = (0.d0, 0.d0) d3dyn_aux4 (:,:,:) = (0.d0, 0.d0) d3dyn_aux5 (:,:,:) = (0.d0, 0.d0) d3dyn_aux6 (:,:,:) = (0.d0, 0.d0) d3dyn_aux7 (:,:,:) = (0.d0, 0.d0) d3dyn_aux8 (:,:,:) = (0.d0, 0.d0) d3dyn_aux9 (:,:,:) = (0.d0, 0.d0) return end subroutine allocate_d3 PHonon/D3/gen_dpdvp.f900000644000175000017500000001027112341332530013070 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine gen_dpdvp !----------------------------------------------------------------------- ! ! It calculates the scalar product < Pc dpsi/du | dH/du | psi > and ! writes it on a file. Used in the metallic case. ! Three files are used: ! iudpdvp_1 : < Pc dpsi_k/du(-q) | dH/du(q) | psi_k > ! iudpdvp_2 : < Pc dpsi_k/du(-q) | dH/du(0) | psi_{k+q} > ! iudpdvp_3 : < Pc dpsi_{k+q}/du(0) | dH/du(q) | psi_k > ! USE ions_base, ONLY : nat USE kinds, only : DP use pwcom USE fft_base, ONLY : dfftp USE uspp, ONLY: vkb USE wavefunctions_module, ONLY: evc USE io_files, ONLY : iunigk use phcom use d3com USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: ik, ikk, ikq, ig, nrec, nu_i, nu_j, ibnd, jbnd, ios real (DP) :: zero (3) complex (DP) :: zdotc complex (DP), allocatable :: dvloc (:), dpsidvpsi (:,:) if (degauss.eq.0.d0) return allocate (dvloc( dfftp%nnr)) allocate (dpsidvpsi( nbnd, nbnd)) rewind (unit = iunigk) zero = 0.0_dp do ik = 1, nksq read (iunigk, err = 100, iostat = ios) npw, igk if (lgamma) then ikk = ik ikq = ik npwq = npw else ikk = 2 * ik - 1 ikq = 2 * ik read (iunigk, err = 100, iostat = ios) npwq, igkq endif 100 call errore ('gen_dpdvp', 'reading iunigk-iunigkq', abs (ios) ) call init_us_2 (npw, igk, xk (1, ikk), vkb0) call init_us_2 (npwq, igkq, xk (1, ikq), vkb) call davcio (evc, lrwfc, iuwfc, ikk, - 1) if (.not.lgamma) call davcio (evq, lrwfc, iuwfc, ikq, - 1) do nu_j = 1, 3 * nat call dvscf (nu_j, dvloc, xq) call dvdpsi (nu_j, xq, dvloc, vkb0, vkb, evc, dvpsi) do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) do ibnd = 1, nbnd do jbnd = 1, nbnd dpsidvpsi (ibnd, jbnd) = & zdotc (npwq, dpsi (1,ibnd), 1, dvpsi (1,jbnd), 1) enddo enddo #ifdef __MPI call mp_sum( dpsidvpsi, intra_pool_comm ) #endif nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_1, nrec, + 1) enddo if (.not.lgamma) then do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iud0qwf, nrec, - 1) do ibnd = 1, nbnd do jbnd = 1, nbnd dpsidvpsi (ibnd, jbnd) = & zdotc (npwq, dpsi (1, ibnd), 1, dvpsi (1, jbnd), 1) enddo enddo #ifdef __MPI call mp_sum( dpsidvpsi, intra_pool_comm ) #endif nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_3, nrec, + 1) enddo endif enddo if (.not.lgamma) then npw = npwq do ig = 1, npwx igk (ig) = igkq (ig) enddo do nu_j = 1, 3 * nat call dvscf (nu_j, dvloc, zero) call dvdpsi (nu_j, zero, dvloc, vkb,vkb, evq, dvpsi) do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) do ibnd = 1, nbnd do jbnd = 1, nbnd dpsidvpsi (ibnd, jbnd) = & zdotc (npwq, dpsi (1,ibnd), 1, dvpsi(1,jbnd), 1) enddo enddo #ifdef __MPI call mp_sum( dpsidvpsi, intra_pool_comm ) #endif nrec = nu_i + (nu_j - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_2, nrec, + 1) enddo enddo endif enddo call close_open (4) deallocate (dvloc) deallocate (dpsidvpsi) return end subroutine gen_dpdvp PHonon/D3/solve_linter_d3.f900000644000175000017500000002560612341332530014225 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_linter_d3 (irr, imode0, npe, isw_sl) !----------------------------------------------------------------------- ! This routine is a driver for the solution of the linear system whic ! defines the change of the wavefunction due to the perturbation. ! It reads from a file the charge variation due to perturbation ! and calculates variation of the wavefunctions. ! ! 1) It writes on file the proiection on conduction band of the variation ! of the wavefunction with respect to the perturbation ! ! Several cases are possible: ! isw_sl = 1 : calculates | Pc d/du(q) psi_k > and writes on: iudqwf ! isw_sl = 2 : calculates | Pc d/du(0) psi_k+q > and writes on: iud0qwf ! isw_sl = 3 : calculates | Pc d/du(0) psi_k > and writes on: iudwf ! ! 2) It writes on a file the scalar product of the wavefunctions with the ! K-S Hamiltonian ! isw_sl = 1 : calculates and writes on: iupdqvp ! isw_sl = 3 : calculates and writes on: iupd0vp ! USE ions_base, ONLY : nat USE cell_base, ONLY : tpiba2 USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE gvect, ONLY : g USE fft_base, ONLY : dfftp USE ener, ONLY : ef USE klist, ONLY : xk, wk, degauss, ngauss USE wvfct, ONLY : nbnd, npwx, npw, igk, g2kin, et USE kinds, only : DP USE uspp, ONLY : vkb USE wavefunctions_module, ONLY : evc use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: irr, npe, imode0, isw_sl ! input: the irreducible representation ! input: the number of perturbation ! input: the position of the modes ! input: a switch real (DP) :: thresh, wg1, wg2, wwg, deltae, theta, anorm, averlt, & eprec1, aux_avg (2), tcpu, xq_ (3) ! the convergence threshold ! weight for metals ! weight for metals ! weight for metals ! difference of energy ! the theta function ! the norm of the error ! average number of iterations ! cut-off for preconditioning ! auxiliary variable for avg. iter. coun real (DP), external :: w0gauss, wgauss, get_clock ! function computing the delta function ! function computing the theta function ! cpu time complex (DP) :: ps (nbnd), dbecsum, psidvpsi ! the scalar products ! dummy variable ! auxiliary dpsi dV matrix element between k+q and k wavefunctions complex (DP), external :: zdotc real (DP), allocatable :: h_diag (:,:) ! the diagonal part of the Hamiltonian complex (DP), allocatable :: drhoscf (:,:), dvloc (:,:), & spsi (:), auxg (:), dpsiaux (:,:) ! the variation of the charge ! variation of local part of the potential ! the function spsi logical :: q0mode_f, conv_root, lmetq0 ! if .true. it is useless to compute this ! true if linter is converged ! true if xq=(0,0,0) in a metal integer :: ipert, ibnd, jbnd, lter, ltaver, lintercall, ik, ikk, & ikq, ig, ir, nrec, ios, mode, iuaux ! counters ! external ch_psi_all2, cg_psi ! call start_clock ('solve_linter') allocate (drhoscf( dfftp%nnr, npe)) allocate (dvloc( dfftp%nnr, npe)) allocate (spsi( npwx)) allocate (auxg( npwx)) if (degauss /= 0.d0) allocate (dpsiaux( npwx, nbnd)) allocate (h_diag( npwx, nbnd)) ltaver = 0 lintercall = 0 lmetq0 = (degauss /= 0.d0) .and. (isw_sl >= 3) thresh = ethr_ph if (isw_sl == 1) then xq_ = xq else xq_ = 0.d0 endif ! ! calculates the variation of the local part of the K-S potential ! do ipert = 1, npe mode = imode0 + ipert call dvscf (mode, dvloc (1, ipert), xq_) enddo drhoscf (:,:) = (0.d0, 0.d0) rewind (unit = iunigk) do ik = 1, nksq read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter_d3', 'reading igk', abs (ios) ) if (lgamma) then ikk = ik ikq = ik npwq = npw else read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('solve_linter_d3', 'reading igkq', abs (ios) ) if (isw_sl == 1) then ikk = 2 * ik - 1 ikq = 2 * ik elseif (isw_sl == 2) then ikk = 2 * ik ikq = 2 * ik npw = npwq do ig = 1, npwx igk (ig) = igkq (ig) enddo elseif (isw_sl == 3) then ikk = 2 * ik - 1 ikq = 2 * ik - 1 npwq = npw do ig = 1, npwx igkq (ig) = igk (ig) enddo endif endif call init_us_2 (npw , igk , xk (1, ikk), vkb0) call init_us_2 (npwq, igkq, xk (1, ikq), vkb ) ! ! reads unperturbed wavefuctions psi(k) and psi(k+q) ! call davcio (evc, lrwfc, iuwfc, ikk, - 1) if (.not.lgamma) call davcio (evq, lrwfc, iuwfc, ikq, - 1) ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1, ikq) + g (1, igkq (ig) ) ) **2 + & (xk (2, ikq) + g (2, igkq (ig) ) ) **2 + & (xk (3, ikq) + g (3, igkq (ig) ) ) **2) * tpiba2 enddo ! do ipert = 1, npe q0mode_f = (.not.q0mode (imode0 + ipert) ) .and. (.not.lgamma) & .and. (isw_sl /= 1) if (q0mode_f) then psidqvpsi(:,:) = (0.d0, 0.d0) dpsi(:,:) = (0.d0, 0.d0) lintercall = 1 goto 120 endif ! ! calculates dvscf_q*psi_k in G_space, for all bands ! mode = imode0 + ipert call dvdpsi (mode, xq_, dvloc (1, ipert), vkb0, vkb, evc, dvpsi) ! ! calculates matrix element of dvscf between k+q and k wavefunctions, ! that will be written on a file ! if (degauss /= 0.d0) then dpsiaux(:,:) = (0.d0, 0.d0) end if do ibnd = 1, nbnd if (isw_sl /= 2) then do jbnd = 1, nbnd psidvpsi = zdotc(npwq, evq (1, jbnd), 1, dvpsi (1, ibnd),1) #ifdef __MPI call mp_sum ( psidvpsi, intra_pool_comm ) #endif psidqvpsi (jbnd, ibnd) = psidvpsi if (degauss /= 0.d0) then deltae = et (ibnd, ikk) - et (jbnd, ikq) ! theta = 2.0d0*wgauss(deltae/degauss,0) theta = 1.0d0 if (abs (deltae) > 1.0d-5) then wg1 = wgauss ( (ef-et (ibnd, ikk) ) / degauss, ngauss) wg2 = wgauss ( (ef-et (jbnd, ikq) ) / degauss, ngauss) wwg = (wg1 - wg2) / deltae else wwg = - w0gauss ( (ef - et (ibnd, ikk) ) / degauss, & ngauss) / degauss endif psidvpsi = 0.5d0 * wwg * psidvpsi * theta call zaxpy(npwq,psidvpsi,evq(1,jbnd),1,dpsiaux(1,ibnd),1) endif enddo endif enddo ! ! Ortogonalize dvpsi ! call start_clock ('ortho') wwg = 1.0d0 do ibnd = 1, nbnd_occ (ikk) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd ps (jbnd) = - wwg * zdotc(npwq, evq(1,jbnd), 1, dvpsi(1,ibnd), 1) enddo call mp_sum ( ps, intra_pool_comm ) do jbnd = 1, nbnd call zaxpy (npwq, ps (jbnd), evq (1, jbnd), 1, auxg, 1) enddo call zcopy (npwq, auxg, 1, spsi, 1) call daxpy (2 * npwq, 1.0d0, spsi, 1, dvpsi (1, ibnd), 1) enddo call stop_clock ('ortho') call dscal (2 * npwx * nbnd, - 1.d0, dvpsi, 1) ! ! solution of the linear system (H-eS)*dpsi=dvpsi, ! dvpsi=-P_c^+ (dvscf)*psi ! dpsi (:,:) = (0.d0, 0.d0) do ibnd = 1, nbnd_occ (ikk) conv_root = .true. do ig = 1, npwq auxg (ig) = g2kin (ig) * evq (ig, ibnd) enddo eprec1 = zdotc (npwq, evq (1, ibnd), 1, auxg, 1) call mp_sum ( eprec1, intra_pool_comm ) do ig = 1, npwq h_diag (ig, ibnd) = 1.d0/ max (1.0d0, g2kin (ig) / eprec1) enddo enddo call cgsolve_all (ch_psi_all2, cg_psi, et (1, ikk), dvpsi, dpsi, & h_diag, npwx, npwq, thresh, ik, lter, conv_root, anorm, & nbnd_occ (ikk), 1 ) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, '(5x,"kpoint",i4," ibnd",i4, & & " linter: root not converged ",e10.3)') ikk, ibnd, anorm 120 continue ! ! writes psidqvpsi on iupdqvp ! nrec = imode0 + ipert + (ik - 1) * 3 * nat if (isw_sl == 1) then call davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, + 1) elseif (isw_sl >= 3) then call davcio (psidqvpsi, lrpdqvp, iupd0vp, nrec, + 1) endif ! ! writes delta_psi on iunit iudwf, k=kpoint, ! if (isw_sl == 1) then iuaux = iudqwf elseif (isw_sl >= 3) then iuaux = iudwf elseif (isw_sl == 2) then iuaux = iud0qwf endif nrec = (imode0 + ipert - 1) * nksq + ik call davcio (dpsi, lrdwf, iuaux, nrec, + 1) if (q0mode_f) goto 110 if (isw_sl /= 2) then if (degauss /= 0.d0) then do ibnd = 1, nbnd wg1 = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) call dscal (2 * npwq, wg1, dpsi (1, ibnd), 1) enddo call daxpy (2 * npwx * nbnd, 1.0d0, dpsiaux, 1, dpsi, 1) endif endif 110 continue ! ! This is used to calculate Fermi energy shift at q=0 in metals ! if (lmetq0) call incdrhoscf2 (drhoscf (1, ipert), wk (ikk), & ik, dbecsum, 1, 1) enddo enddo if (lmetq0) then do ipert = 1, npe call cinterpolate (drhoscf (1, ipert), drhoscf (1, ipert), 1) enddo endif #ifdef __MPI call mp_sum( drhoscf, inter_pool_comm ) #endif if (lmetq0) call set_efsh (drhoscf, imode0, irr, npe) aux_avg (1) = DBLE (ltaver) aux_avg (2) = DBLE (lintercall) call mp_sum( aux_avg, inter_pool_comm ) averlt = aux_avg (1) / aux_avg (2) tcpu = get_clock ('D3TOTEN') WRITE( stdout, '(//,5x," thresh=",e10.3," total cpu time : ",f8.1, & & " s av.# it.: ",f5.1)') thresh, tcpu, averlt ! CALL flush_unit( stdout ) ! deallocate (h_diag) if (degauss /= 0.d0) deallocate (dpsiaux) deallocate (auxg) deallocate (spsi) deallocate (dvloc) deallocate (drhoscf) call stop_clock ('solve_linter') return end subroutine solve_linter_d3 PHonon/D3/d3vrho.f900000644000175000017500000001631012341332530012327 0ustar mbamba! ! Copyright (C) 2001-2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine d3vrho() !----------------------------------------------------------------------- ! ! This routine calculates the electronic term: ! of the third order dynamical matrix. ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE uspp, ONLY : dvan USE scf, ONLY : rho USE gvect, ONLY : g, ngm, nl, igtongl USE wvfct, ONLY : npw, npwx, nbnd, igk, wg USE vlocal, ONLY : vloc USE klist, ONLY : xk USE cell_base, ONLY : omega, tpiba, tpiba2 USE uspp_param, ONLY : nh USE wavefunctions_module, ONLY : evc USE io_files, ONLY : iunigk USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE phcom USE d3com ! implicit none integer :: icart, jcart, kcart, na_i, na_j, na_k, na, ng, ir, nt, & ik, ikk, ig, ibnd, ikb, jkb, ios, igg, ia ! counters real (DP) :: gtau, fac, wgg ! the product G*\tau_s ! auxiliary variable ! the true weight of a K point complex (DP) :: alpha (8), zdotc, work complex (DP), allocatable :: d3dynwrk (:,:,:), d3dynwrk2 (:,:,:), & rhog (:), work1 (:,:), work2 (:,:), work3 (:) allocate (rhog( dfftp%nnr)) allocate (d3dynwrk( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dynwrk2(3 * nat, 3 * nat, 3 * nat)) allocate (work1( npwx, 3)) allocate (work2( npwx, 3)) allocate (work3( npwx)) d3dynwrk (:,:,:) = (0.d0, 0.d0) do ir = 1, dfftp%nnr rhog (ir) = CMPLX(rho%of_r (ir, 1), 0.d0,kind=DP) enddo CALL fwfft ('Dense', rhog, dfftp) ! ! Contribution deriving from the local part of the potential ! do na_i = npert_i, npert_f na = (na_i - 1) / 3 + 1 icart = na_i - 3 * (na - 1) do jcart = 1, 3 na_j = 3 * (na - 1) + jcart do kcart = 1, 3 na_k = 3 * (na - 1) + kcart do ng = 1, ngm gtau = tpi * (g (1, ng) * tau (1, na) + g (2, ng) * tau (2, na) & + g (3, ng) * tau (3, na) ) fac = vloc (igtongl (ng), ityp (na) ) * tpiba2 * tpiba * omega *& (DBLE (rhog (nl (ng) ) ) * sin (gtau) + & AIMAG (rhog (nl (ng) ) ) * cos (gtau) ) d3dynwrk (na_i, na_j, na_k) = d3dynwrk (na_i, na_j, na_k) + & fac * g (icart, ng) * g (jcart, ng) * g (kcart, ng) enddo enddo enddo enddo #ifdef __MPI call mp_sum ( d3dynwrk, intra_pool_comm ) #endif ! ! Non local Kleinman-Bylander potential contribution ! rewind (unit = iunigk) do ik = 1, nksq read (iunigk, err = 100, iostat = ios) npw, igk if (lgamma) then ikk = ik else read (iunigk, err = 200, iostat = ios) npwq, igkq ikk = 2 * ik - 1 endif 100 call errore ('d3vrho', 'reading igk', abs (ios) ) 200 call errore ('d3vrho', 'reading igkq', abs (ios) ) call davcio (evc, lrwfc, iuwfc, ikk, - 1) call init_us_2 (npw, igk, xk (1, ikk), vkb0) do kcart = 1, 3 do icart = 1, 3 do jcart = 1, 3 do ibnd = 1, nbnd_occ (ikk) wgg = wg (ibnd, ikk) do ig = 1, npw work3 (ig) = evc (ig, ibnd) * tpiba * g (icart, igk (ig) )& * tpiba * g (jcart, igk (ig) ) * tpiba * g (kcart, igk (ig) ) work2 (ig, 1) = evc (ig, ibnd) * tpiba * g (icart, igk (ig) ) & * tpiba * g (jcart, igk (ig) ) work2 (ig, 2) = evc (ig, ibnd) * tpiba * g (jcart, igk (ig) ) & * tpiba * g (kcart, igk (ig) ) work2 (ig, 3) = evc (ig, ibnd) * tpiba * g (kcart, igk (ig) ) & * tpiba * g (icart, igk (ig) ) work1 (ig, 1) = evc (ig, ibnd) * tpiba * g (kcart, igk (ig) ) work1 (ig, 2) = evc (ig, ibnd) * tpiba * g (icart, igk (ig) ) work1 (ig, 3) = evc (ig, ibnd) * tpiba * g (jcart, igk (ig) ) enddo jkb=0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then na_k = 3 * (na - 1) + kcart na_i = 3 * (na - 1) + icart na_j = 3 * (na - 1) + jcart do ikb = 1, nh (nt) jkb=jkb+1 alpha (1) = zdotc (npw, work3, 1, vkb0(1,jkb), 1) alpha (2) = zdotc (npw, vkb0(1,jkb), 1, evc (1, ibnd), 1) alpha (3) = zdotc (npw,work1(1, 1),1,vkb0(1,jkb),1) alpha (4) = zdotc (npw,vkb0(1,jkb),1,work2(1, 1),1) alpha (5) = zdotc (npw,work1(1, 2),1,vkb0(1,jkb),1) alpha (6) = zdotc (npw,vkb0(1,jkb),1,work2(1, 2),1) alpha (7) = zdotc (npw,work1(1, 3),1,vkb0(1,jkb),1) alpha (8) = zdotc (npw,vkb0(1,jkb),1,work2(1, 3),1) #ifdef __MPI call mp_sum ( alpha, intra_pool_comm ) #endif d3dynwrk (na_k, na_i, na_j) = d3dynwrk (na_k, na_i, na_j) - & 2.0d0 * dvan(ikb,ikb,nt) * wgg * & AIMAG(alpha(1)*alpha(2) + alpha(3)*alpha(4) +& alpha(5)*alpha(6) + alpha(7)*alpha(8)) enddo endif enddo enddo enddo enddo enddo enddo enddo #ifdef __MPI call mp_sum( d3dynwrk, inter_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis and now we put ! it on the basis of the modes ! d3dynwrk2(:,:,:) = (0.d0, 0.d0) do na_k = npert_i, npert_f if (q0mode (na_k) ) then do na_i = 1, 3 * nat do na_j = 1, 3 * nat work = (0.d0, 0.d0) do kcart = 1, 3 * nat do icart = 1, 3 * nat do jcart = 1, 3 * nat work = work + ug0 (kcart, na_k) * CONJG(u (icart, na_i) ) & * d3dynwrk (kcart, icart, jcart) * u (jcart, na_j) enddo enddo enddo d3dynwrk2 (na_k, na_i, na_j) = work enddo enddo endif enddo #ifdef __MPI call mp_sum( d3dynwrk2, inter_pool_comm ) #endif d3dyn (:,:,:) = d3dyn (:,:,:) + d3dynwrk2 (:,:,:) d3dyn_aux1(:,:,:) = d3dynwrk2 (:,:,:) deallocate (work1) deallocate (work2) deallocate (work3) deallocate (d3dynwrk2) deallocate (d3dynwrk) deallocate (rhog) return end subroutine d3vrho PHonon/D3/dpsidvdpsi.f900000644000175000017500000001371312341332530013277 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dpsidvdpsi (nu_q0) !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, only : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum use pwcom USE fft_base, ONLY : dfftp USE uspp, ONLY : nkb, vkb use phcom use d3com USE io_files, ONLY : iunigk implicit none integer :: nu_q0 ! integer :: ik, ikk, ikq, ig, ibnd, nu_i, nu_j, nu_z, nrec, ios real (DP) :: zero (3), wgauss, wga (nbnd), wg1 complex (DP) :: wrk, zdotc complex (DP), allocatable :: dqpsi (:,:), dvloc (:), d3dyn1 (:,:,:), & d3dyn2 (:,:,:), d3dyn3 (:,:,:) allocate (dqpsi( npwx, nbnd)) allocate (dvloc( dfftp%nnr)) allocate (d3dyn1( 3 * nat, 3 * nat, 3 * nat)) if (.not.allmodes) then allocate (d3dyn2( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn3( 3 * nat, 3 * nat,3 * nat)) endif zero = 0.d0 d3dyn1 (:,:,:) = (0.d0, 0.d0) if (.not.allmodes) then d3dyn2 (:,:,:) = (0.d0, 0.d0) d3dyn3 (:,:,:) = (0.d0, 0.d0) endif nu_z = nu_q0 call dvscf (nu_z, dvloc, zero) rewind (unit = iunigk) do ik = 1, nksq if (.not.lgamma) read (iunigk, err = 100, iostat = ios) npwq, igkq read (iunigk, err = 100, iostat = ios) npwq, igkq 100 call errore ('dpsidvdpsi', 'reading iunigk-iunigkq', abs (ios) ) npw = npwq do ig = 1, npwx igk (ig) = igkq (ig) enddo if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) wg1 = wk (ikk) if (degauss /= 0.d0) then do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) enddo endif do nu_i = 1, 3 * nat nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudqwf, nrec, - 1) call dvdpsi (nu_z, zero, dvloc, vkb, vkb, dpsi, dvpsi) do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd if (degauss /= 0.d0) wg1 = wk (ikk) * wga (ibnd) wrk = wrk + 2.d0 * wg1 * & zdotc (npwq, dqpsi (1, ibnd), 1, dvpsi (1, ibnd), 1) enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif d3dyn1 (nu_z, nu_j, nu_i) = d3dyn1 (nu_z, nu_j, nu_i) + wrk enddo enddo enddo if (.not.allmodes) then rewind (unit = iunigk) do ik = 1, nksq read (iunigk, err = 110, iostat = ios) npw, igk if (.not.lgamma) read (iunigk, err = 110, iostat = ios) npwq, & igkq 110 call errore ('dpsidvdpsi', 'reading iunigk-iunigkq', abs (ios) ) if (lgamma) then npwq = npw ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif call init_us_2 (npw, igk, xk (1, ikk), vkb0) call init_us_2 (npwq, igkq, xk (1, ikq), vkb) wg1 = wk (ikk) if (degauss /= 0.d0) then do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, & ngauss) enddo endif nu_i = nu_q0 do nu_z = 1, 3 * nat call dvscf (nu_z, dvloc, xq) nrec = (nu_i - 1) * nksq + ik call davcio (dpsi, lrdwf, iudwf, nrec, - 1) call dvdpsi (nu_z, xq, dvloc, vkb0, vkb, dpsi, dvpsi) do nu_j = 1, 3 * nat nrec = (nu_j - 1) * nksq + ik call davcio (dqpsi, lrdwf, iudqwf, nrec, - 1) wrk = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd if (degauss.ne.0.d0) wg1 = wk (ikk) * wga (ibnd) wrk = wrk + 2.d0 * wg1 * & zdotc (npwq, dvpsi (1, ibnd), 1, dqpsi (1, ibnd), 1) enddo #ifdef __MPI call mp_sum( wrk, intra_pool_comm ) #endif d3dyn2 (nu_i, nu_z, nu_j) = d3dyn2 (nu_i, nu_z, nu_j) + wrk d3dyn3 (nu_i, nu_j, nu_z) = d3dyn3 (nu_i, nu_j, nu_z) + CONJG(wrk) enddo enddo enddo endif #ifdef __MPI call mp_sum( d3dyn1, inter_pool_comm ) if (.not.allmodes) then call mp_sum( d3dyn2, inter_pool_comm ) call mp_sum( d3dyn3, inter_pool_comm ) endif #endif do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat do nu_z = 1, 3 * nat if (allmodes) then d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1(nu_i, nu_j, nu_z) + & d3dyn1(nu_j, nu_z, nu_i) + & d3dyn1(nu_z, nu_i, nu_j) d3dyn_aux5 (nu_i, nu_j, nu_z) = d3dyn_aux5 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn1 (nu_j, nu_z, nu_i) & + d3dyn1 (nu_z, nu_i, nu_j) else d3dyn (nu_i, nu_j, nu_z) = d3dyn (nu_i, nu_j, nu_z) + & d3dyn1(nu_i, nu_j, nu_z) + & d3dyn2(nu_i, nu_j, nu_z) + & d3dyn3(nu_i, nu_j, nu_z) d3dyn_aux5 (nu_i, nu_j, nu_z) = d3dyn_aux5 (nu_i, nu_j, nu_z) & + d3dyn1 (nu_i, nu_j, nu_z) + d3dyn2 (nu_i, nu_j, nu_z) & + d3dyn3 (nu_i, nu_j, nu_z) endif enddo enddo enddo if (.not.allmodes) then deallocate (d3dyn3) deallocate (d3dyn2) endif deallocate (d3dyn1) deallocate (dqpsi) deallocate (dvloc) return end subroutine dpsidvdpsi PHonon/D3/close_open.f900000644000175000017500000000546012341332530013254 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE close_open (isw) !----------------------------------------------------------------------- ! ! Close and open some units. It is useful in case of interrupted run ! ! USE pwcom, ONLY : degauss USE phcom, ONLY : iudwf, lrdwf, lgamma USE io_files, ONLY : prefix, diropn, seqopn USE d3com USE io_global, ONLY : ionode ! IMPLICIT NONE ! INTEGER :: isw CHARACTER (len=256) :: file_extension ! the name of the file LOGICAL :: exst ! logical variable to check file existence IF (LEN_TRIM(prefix) == 0) CALL errore ('close_open', 'wrong prefix', 1) ! IF (isw.EQ.3) THEN ! ! This is to be used after gen_dwf(3) ! IF ( ionode ) THEN ! IF (degauss.NE.0.d0) THEN CLOSE (unit = iuef, status = 'keep') file_extension = 'efs' CALL seqopn (iuef, file_extension, 'unformatted', exst) ENDIF ! END IF CLOSE (unit = iupd0vp, status = 'keep') file_extension = 'p0p' IF (lgamma) file_extension = 'pdp' CALL diropn (iupd0vp, file_extension, lrpdqvp, exst) CLOSE (unit = iudwf, status = 'keep') file_extension = 'dwf' CALL diropn (iudwf, file_extension, lrdwf, exst) ! ELSE IF (isw.EQ.1) THEN ! ! This is to be used after gen_dwf(1) ! IF (lgamma) CALL errore (' close_open ', ' isw=1 ; lgamma', 1) CLOSE (unit = iupdqvp, status = 'keep') file_extension = 'pdp' CALL diropn (iupdqvp, file_extension, lrpdqvp, exst) CLOSE (unit = iudqwf, status = 'keep') file_extension = 'dqwf' CALL diropn (iudqwf, file_extension, lrdwf, exst) ELSEIF (isw.EQ.2) THEN ! ! This is to be used after gen_dwf(2) ! IF (lgamma) CALL errore (' close_open ', ' isw=2 ; lgamma', 1) CLOSE (unit = iud0qwf, status = 'keep') file_extension = 'd0wf' CALL diropn (iud0qwf, file_extension, lrdwf, exst) ELSEIF (isw.EQ.4) THEN ! ! This is to be used after gen_dpdvp ! IF (degauss.EQ.0.d0) RETURN CLOSE (unit = iudpdvp_1, status = 'keep') file_extension = 'pv1' CALL diropn (iudpdvp_1, file_extension, lrdpdvp, exst) IF (.NOT.lgamma) THEN CLOSE (unit = iudpdvp_2, status = 'keep') file_extension = 'pv2' CALL diropn (iudpdvp_2, file_extension, lrdpdvp, exst) CLOSE (unit = iudpdvp_3, status = 'keep') file_extension = 'pv3' CALL diropn (iudpdvp_3, file_extension, lrdpdvp, exst) ENDIF ENDIF RETURN END SUBROUTINE close_open PHonon/D3/d3matrix.f900000644000175000017500000000403412341332530012655 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3matrix !----------------------------------------------------------------------- ! ! This routine is driver which computes the symmetrized derivative ! of the dynamical matrix at q and in the star of q. ! The result is written on a iudyn file ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau, atm, amass USE run_info, ONLY : title USE kinds, only : DP use pwcom USE symm_base, ONLY : s, irt, invs USE control_flags, ONLY : modenum use phcom use d3com implicit none integer :: nq, isq (48), imq, na, nt, j ! degeneracy of the star of q ! index of q in the star of a given sym.op. ! index of -q in the star of q (0 if not present) ! counter on atoms ! counter on atomic type ! generic counter real (DP) :: sxq (3, 48) ! list of vectors in the star of q ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q ! call d3_symdyn (d3dyn, u, ug0, xq, s, invs, rtau, irt, irgq, at, & bg, nsymq, nat, irotmq, minus_q, npert_i, npert_f) ! ! Generates the star of q ! call star_q (xq, at, bg, nsymg0, s, invs, nq, sxq, isq, imq, .TRUE.) ! ! Write on file information on the system ! write (iudyn, '("Derivative of the force constants")') write (iudyn, '(a)') title write (iudyn, '(i3,i5,i3,6f11.7)') ntyp, nat, ibrav, celldm do nt = 1, ntyp write (iudyn, * ) nt, " '", atm (nt) , "' ", amass (nt) enddo do na = 1, nat write (iudyn, '(2i5,3f15.7)') na, ityp (na) , (tau (j, na) , j = & 1, 3) enddo ! ! Rotates and writes on iudyn the dyn.matrix derivative of the star of q ! call qstar_d3 (d3dyn, at, bg, nat, nsymg0, s, invs, irt, rtau, nq, & sxq, isq, imq, iudyn, wrmode) return end subroutine d3matrix PHonon/D3/d2mxc.f900000644000175000017500000000406512341332530012143 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- function d2mxc (rho) !----------------------------------------------------------------------- ! ! second derivative of the xc potential with respect to the local densi ! Perdew and Zunger parameterization of the C.A. functional ! USE kinds, only : DP USE constants, only : pi implicit none real (DP) :: rho, d2mxc ! input: the charge density ( positive ) ! output: the second derivative of the xc potent real (DP) :: b1, b2, gc, a, b, c, d, thofpi_3, fpioth_3, & thopi_3, tm1, tm2, tm3, tm4, tm5, tm6 ! _ parameters defining the functionals ! / ! pi ! (3/4/pi)^0.333 ! (4*pi/3)^0.333 ! (3/pi)^0.333 ! 35.d0*b1, ! 76.d0*b1*b1 + 64.d0*b2 ! 35.d0*b1*b1*b1 + 234.d0*b1*b2 ! 140.d0*b2*b1*b1 + 176.d0*b2*b2 ! 175.d0*b1*b2*b2 ! 64.d0*b2*b2*b2 parameter (b1 = 1.0529d0, b2 = 0.3334d0, gc = - 0.1423d0, a = & 0.0311d0, b = - 0.0480d0, c = 0.0020d0, d = - 0.0116d0, & fpioth_3 = 1.61199195401647d0, thofpi_3 = 0.620350490899400d0, & thopi_3 = 0.98474502184270d0, tm1 = 36.85150d0, tm2 = & 105.59107916d0, tm3 = 122.996139546115d0, tm4 = & 71.30831794516d0, tm5 = 20.4812455967d0, tm6 = 2.371792877056d0) real (DP) :: rs, x, den rs = thofpi_3 * (1.d0 / rho) **0.3333333333333333d0 if (rs.ge.1.d0) then x = sqrt (rs) den = 1.d0 + x * b1 + b2 * x**2 d2mxc = - gc * (tm1 * x + tm2 * x**2 + tm3 * x**3 + tm4 * x**4 & + tm5 * x**5 + tm6 * x**6) / ( (rho**2) * (den**4) * 216.d0) else d2mxc = (9.d0 * a + (6.d0 * c + 8.d0 * d) * rs + 8.d0 * c * rs & * log (rs) ) / (rho**2) / 27.d0 endif rs = rs * fpioth_3 d2mxc = d2mxc + (2.d0 / 9.d0 * thopi_3 * rs**5) d2mxc = 2.d0 * d2mxc return end function d2mxc PHonon/D3/stop_d3.f900000644000175000017500000000341312341332530012475 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE stop_d3 (flag) !----------------------------------------------------------------------- ! ! This routine closes all files before stopping ! flag is no longer used ! USE pwcom USE phcom USE d3com USE control_flags, ONLY : twfcollect USE io_files, ONLY : iunigk USE mp_global, ONLY : me_pool, root_pool, mp_global_end IMPLICIT NONE LOGICAL :: flag IF (twfcollect ) THEN CLOSE (unit = iuwfc, status = 'delete') ELSE CLOSE (unit = iuwfc, status = 'keep') END IF CLOSE (unit = iubar, status = 'keep') CLOSE (unit = iudwf, status = 'keep') IF ( me_pool == root_pool ) THEN ! CLOSE (unit = iudrho, status = 'keep') IF (.NOT.lgamma) CLOSE (unit = iud0rho, status = 'keep') IF(nlcc_any) THEN CLOSE (unit = iudrho+1000, status = 'keep') IF (.NOT.lgamma) CLOSE (unit = iud0rho+1000, status = 'keep') ENDIF ! END IF CLOSE (unit = iunigk, status = 'delete') IF (.NOT.lgamma) THEN CLOSE (unit = iud0qwf, status = 'keep') CLOSE (unit = iudqwf, status = 'keep') ENDIF CLOSE (unit = iupdqvp, status = 'keep') IF (.NOT.lgamma) CLOSE (unit = iupd0vp, status = 'keep') IF (degauss.NE.0.d0) THEN CLOSE (unit = iudpdvp_1, status = 'keep') IF (.NOT.lgamma) THEN CLOSE (unit = iudpdvp_2, status = 'keep') CLOSE (unit = iudpdvp_3, status = 'keep') ENDIF ENDIF CALL print_clock_d3 CALL mp_global_end () STOP RETURN END SUBROUTINE stop_d3 PHonon/D3/writed3dyn_5.f900000644000175000017500000000536012341332530013445 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE writed3dyn_5 (d3dyn_x, filename, isw) !----------------------------------------------------------------------- ! ! writes in a file the third derivative of dynamical matrix ! isw = +1 : d3dyn_x is in cartesian axis ! isw = -1 : rotates d3dyn_x from the basis of pattern to ! cartesian axis ! USE ions_base, ONLY : nat USE kinds, ONLY : DP USE io_global, ONLY : ionode USE pwcom USE phcom USE d3com ! IMPLICIT NONE ! INTEGER :: isw, iud3dyn, n_d3, na, nb, icart, jcart, kcart, na_i, & na_j, na_k ! input: switch ! index on cartesian coordinates ! index on cartesian coordinates ! index on cartesian coordinates ! index on modes ! index on modes ! index on modes COMPLEX (DP) :: d3dyn_x (3 * nat, 3 * nat, 3 * nat), work ! input: the third derivative of the dynamical matrix COMPLEX (DP), ALLOCATABLE :: aux (:,:,:) ! auxiliary space CHARACTER (len=*) :: filename ! input: the name of the file IF ( .NOT. ionode ) RETURN ALLOCATE (aux( 3 * nat, 3 * nat, 3 * nat)) IF (isw.EQ. + 1) THEN CALL zcopy (27 * nat * nat * nat, d3dyn_x, 1, aux, 1) ELSEIF (isw.EQ. - 1) THEN ! ! Rotates third derivative of the dynamical basis from the basis ! of modes to cartesisn axis ! DO kcart = 1, 3 * nat DO icart = 1, 3 * nat DO jcart = 1, 3 * nat work = (0.d0, 0.d0) DO na_k = 1, 3 * nat DO na_i = 1, 3 * nat DO na_j = 1, 3 * nat work = work + CONJG (ug0 (kcart, na_k) ) * u (icart, na_i) & * d3dyn_x (na_k, na_i, na_j) * CONJG (u (jcart, na_j) ) ENDDO ENDDO ENDDO aux (kcart, icart, jcart) = work ENDDO ENDDO ENDDO ENDIF iud3dyn = 57 OPEN (unit = iud3dyn, file = TRIM(filename), status = 'unknown') DO n_d3 = 1, 3 * nat WRITE (iud3dyn, * ) WRITE (iud3dyn, * ) ' modo:', n_d3 WRITE (iud3dyn, * ) DO na = 1, nat DO nb = 1, nat WRITE (iud3dyn, '(2i3)') na, nb DO icart = 1, 3 WRITE (iud3dyn, '(3E24.12)') (aux (n_d3, icart + 3 * (na - 1) , & jcart + 3 * (nb - 1) ) , jcart = 1, 3) ENDDO ENDDO ENDDO ENDDO CLOSE (iud3dyn) DEALLOCATE (aux) RETURN END SUBROUTINE writed3dyn_5 PHonon/D3/set_efsh.f900000644000175000017500000000525112341332530012724 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine set_efsh (drhoscf, imode0, irr, npe) !----------------------------------------------------------------------- ! This routine calculates the FermiEnergy shift ! and stores it in the variable ef_sh ! USE kinds, only : DP USE io_global, ONLY : stdout USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft use pwcom use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: npe, imode0, irr ! input: the number of perturbation ! input: the position of the current mode ! input: index of the current irr. rep. complex (DP) :: drhoscf (dfftp%nnr, npe) ! input: variation of the charge density integer :: ipert, ik, ikk, ibnd ! counters complex (DP) :: delta_n, def (npertx) ! the change in electron number ! the change of the Fermi energy for each perturbation real (DP) :: weight, wdelta ! kpoint weight ! delta function weight real (DP), save :: dos_ef ! density of states at Ef real (DP), external :: w0gauss logical, save :: first = .true. ! Used for initialization ! ! first call: calculates density of states at Ef ! if (first) then first = .false. dos_ef = 0.d0 do ik = 1, nksq if (lgamma) then ikk = ik else ikk = 2 * ik - 1 endif weight = wk (ikk) do ibnd = 1, nbnd wdelta = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / degauss dos_ef = dos_ef + weight * wdelta enddo enddo #ifdef __MPI call mp_sum( dos_ef, inter_pool_comm ) #endif endif ! ! determines Fermi energy shift (such that each pertubation is neutral) ! WRITE( stdout, * ) do ipert = 1, npe CALL fwfft ('Dense', drhoscf (:, ipert), dfftp) #ifdef __MPI delta_n = (0.d0, 0.d0) if (gg (1) < 1.0d-8) delta_n = omega * drhoscf (nl (1), ipert) call mp_sum ( delta_n, intra_pool_comm ) #else delta_n = omega * drhoscf (nl (1), ipert) #endif def (ipert) = - delta_n / dos_ef enddo ! ! symmetrizes the Fermi energy shift ! call sym_def1 (def, irr) do ipert = 1, npe ef_sh (imode0 + ipert) = DBLE (def (ipert) ) enddo WRITE( stdout, '(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", & & 2f10.4)') (ipert, def (ipert) , ipert = 1, npe) return end subroutine set_efsh PHonon/D3/symd0rho.f900000644000175000017500000000522112341332530012666 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine symd0rho (npertx, nper, irr, d0rho, s, ftau, nsymq, & irgq, t, nat, nr1, nr2, nr3, nr1x, nr2x, nr3x) !--------------------------------------------------------------------- ! symmetrizes q=0 drho ! ! USE kinds, only : DP implicit none integer :: nper, irr, s (3, 3, 48), ftau (3, 48), nsymq, irgq (48) & , nat, nr1, nr2, nr3, nr1x, nr2x, nr3x, npertx ! nper: the number of perturbations ! irr: the representation under consideration complex (DP) :: d0rho (nr1x, nr2x, nr3x, nper), & t (npertx, npertx, 48, 3 * nat) ! charge variation to symmetrize integer :: ri, rj, rk, i, j, k, ipert, jpert, isym, irot ! ri, rj, rk: rotated points ! counters complex (DP), allocatable :: aux1 (:,:,:,:) ! the symmetrized charge call start_clock ('symd0rho') do k = 1, nr3 do j = 1, nr2 do i = 1, nr1 do ipert = 1, nper d0rho (i, j, k, ipert) = DBLE (d0rho (i, j, k, ipert) ) enddo enddo enddo enddo if (nsymq == 1) return allocate (aux1( nr1x, nr2x, nr3x, nper)) ! ! Here we symmetrize with respect to the group ! aux1 (:,:,:,:) = (0.d0, 0.d0) do k = 1, nr3 do j = 1, nr2 do i = 1, nr1 do isym = 1, nsymq irot = irgq (isym) ri = s (1, 1, irot) * (i - 1) + s (2, 1, irot) * (j - 1) + & s (3, 1, irot) * (k - 1) - ftau (1, irot) ri = mod (ri, nr1) + 1 if (ri < 1) ri = ri + nr1 rj = s (1, 2, irot) * (i - 1) + s (2, 2, irot) * (j - 1) + & s (3, 2, irot) * (k - 1) - ftau (2, irot) rj = mod (rj, nr2) + 1 if (rj < 1) rj = rj + nr2 rk = s (1, 3, irot) * (i - 1) + s (2, 3, irot) * (j - 1) + & s (3, 3, irot) * (k - 1) - ftau (3, irot) rk = mod (rk, nr3) + 1 if (rk < 1) rk = rk + nr3 do ipert = 1, nper do jpert = 1, nper aux1 (i, j, k, ipert) = aux1 (i, j, k, ipert) + & t(jpert, ipert, irot, irr) * d0rho (ri, rj, rk, jpert) enddo enddo enddo enddo enddo enddo d0rho (:,:,:,:) = aux1 (:,:,:,:) / DBLE (nsymq) deallocate (aux1) call stop_clock ('symd0rho') return end subroutine symd0rho PHonon/D3/d3ionq.f900000644000175000017500000004240112341332530012317 0ustar mbamba! ! Copyright (C) 2010 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3ionq (nat, ntyp, ityp, zv, tau, alat, omega, q, at, & bg, g, gg, ngm, gcutm, nmodes, u, ug0, npert_1, npert_f, q0mode, & d3dyn) !----------------------------------------------------------------------- ! ! This routine computes the contribution of the ions to the third order derivative ! of the total energy. Both the real and reciprocal space terms are included. ! ! This version of the routine is general, i.e. it can compute D3^ewald(q1,q2,q3) with ! the only condition q1+q2+q3 = 0. Notice however, that only the case q1=q, q2=-q, q3=0 ! has been extensively tested. ! ! Written in February 2010 by L.Paulatto, T.Wassmann and M.Lazzeri ! ! The exact mechanism of this subroutine is quite complicated, a LaTeX form of all ! implemented formulas is reported here for reference and future extensions. ! Note that unit-of-measure dependent factors are missing (they can be derived from the code). ! ! \begin{eqnarray*} ! atom1 & = & \{s_{1}(atom\_index),\tau_{s1}(position),Z_{s1}(charge)\} ! perturbation\_\nu_{1} & = & \{\alpha(cartensian\_direction),s_{1}(atom\_displaced)\}\end{eqnarray*} ! \begin{eqnarray*} ! D_{\nu1,\nu2,\nu3}^{3} & = & \delta_{s3,s1}Z_{s1}Z_{s2}F_{\alpha\beta\gamma}(q_{2},\tau_{s1}-\tau_{s2}) ! & + & \delta_{s1,s2}Z_{s2}Z_{s3}F_{\alpha\beta\gamma}(q_{3},\tau_{s2}-\tau_{s3}) ! & + & \delta_{s2,s3}Z_{s3}Z_{s1}F_{\alpha\beta\gamma}(q_{1},\tau_{s3}-\tau_{s1}) ! & - & \delta_{s1,s2,s3}Z_{s3}\sum_{s'}Z_{s'}F_{\alpha\beta\gamma}(0,\tau_{s3}-\tau_{s'})\end{eqnarray*} ! \begin{eqnarray*} ! F_{\alpha\beta\gamma}(q,\tau) & = & \frac{4\pi e^{2}}{\Omega}e^{i(G+q)\tau} ! \sum_{G}i(G+q)_{\alpha}(G+q)_{\beta}(G+q)_{\gamma}\frac{e^{-(G+q)^{2}/4\eta^{2}}}{(G+q)^{2}} ! & & -e^{2}\sum_{R}e^{iqR}\left.\frac{d^{3}f}{dx_{\alpha}dx_{\beta}dx_{\gamma}}\right|_{x=|\tau-R|}\end{eqnarray*} ! \begin{eqnarray*} ! \frac{d^{3}f(x)}{dx_{\alpha}dx_{\beta}dx_{\gamma}} & = & ! (\delta_{\alpha\beta}x_{\gamma}+\delta_{\alpha\gamma}x_{\beta}+\delta_{\beta\gamma}x_{\alpha})f_{1}(x) ! & & +x_{\alpha}x_{\beta}x_{\gamma}f_{3}(x)\end{eqnarray*} ! \begin{eqnarray*} ! f_{1}(x) &=& \frac{3erfc(\eta x)+a(\eta x)(3+2x^{2}\eta^{2})}{x^{5}} ! f_{3}(x) &=& -\frac{15erfc(\eta x)+a(\eta x)(15+10\eta^{2}x^{2}+4\eta^{4}x^{4})}{x^{7}} ! a(\xi) &=& \frac{2\xi}{\sqrt{\pi}}e^{-\xi^{2}} ! \end{eqnarray*} ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE constants, ONLY : e2, tpi, fpi, eps16, eps8 USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! ! I/O variables INTEGER,INTENT(IN) :: nat, & ! number of atoms ntyp, & ! number of types of atoms ngm, & ! number of G vectors ityp (nat), & ! type of each atom nmodes, & ! number of modes npert_1, & ! only compute perturbations ... npert_f ! ... npert_1 < n < npert_f REAL (DP),INTENT(IN) :: tau (3, nat), & ! positions of the atoms g (3, ngm), & ! coordinates of g vectors gg (ngm), & ! modulus of g vectors zv (ntyp), & ! charge of each type at (3, 3), & ! direct lattice vectors bg (3, 3), & ! reciprocal lattice vectors omega, & ! volume of the unit cell alat, & ! length scale gcutm, & ! cut-off of g vectors q (3) ! q vector of perturbation -> D3(q,-q,0) COMPLEX (DP), INTENT(IN) :: u (3*nat, nmodes), & ! pattern of the modes ug0 (3*nat, nmodes) ! pattern of the modes (q=0) COMPLEX (DP), INTENT(INOUT) :: d3dyn (3*nat, nmodes, 3*nat) ! derivative of the dyn. matrix LOGICAL, INTENT(IN) :: q0mode (300) ! if .true. this mode is to be computed ! Actually: all the modes between npert_1 and npert_f are always computed, ! but only the ones in q0mode are added to the dynamical matrix ! ! Local variables ! REAL(DP) :: q1(3),q2(3),q3(3) ! three q-vectors of the perturbations ! these will become INPUT parameters in future versions, ! at the moment it is always q1=q, q2=-q, q3=0 REAL(DP),PARAMETER :: gamma(3) = (/ 0._dp, 0._dp, 0._dp /) INTEGER :: nu_1, nu_2, nu_3, & ! perturbation indexes a_1, a_2, a_3, & ! xyz indexes na_1, na_2, na_3, na_p,& ! atom indexes nc_3cart,na_1cart,nb_2cart! additional indexes for changing to irrep. basis REAL(DP):: alpha, eta, & ! dumping factor of ewald sum, eta=sqrt(alpha) upperbound, charge, &! total charge in the cell dtau(3) ! aux: tau_s1 - tau_s2 INTEGER :: abc(3) ! aux: {\alpha,\beta,\gamma} REAL (DP), EXTERNAL :: qe_erfc COMPLEX (DP), ALLOCATABLE :: d3dion (:,:,:), d3dy2 (:,:,:) ! workspace COMPLEX (DP) :: work ! more workspace ! ! Undefine the following macros to esclude one of the terms #define _D3_EWALD_G_SPACE #define _D3_EWALD_REAL_SPACE ! ! Temporary solution: this choice of q1,q2 and q3 reproduces the ! results of the previous code, minus a bug q1 = 0._dp q2 = q ! GOOD FOR G-SPACE q3 = -q ! This alternative choice of q1,q2 and q3 reproduces the "wrong" value of the ! real-space term in the old code (only substantial for alpha < 1.0) !q1 = q !q2 = -q ! GOOD FOR R-SPACE !q3 = 0._dp ! charge = SUM(zv(ityp(1:nat))) ! ! choose alpha in order to have convergence in the sum over G ! upperbound is an estimate of the error in the sum over G ! (empirical trust!) ! upperbound = 1._dp alpha = 2.9_dp DO WHILE(upperbound > 1.e-9_dp) alpha = alpha - 0.1d0 IF (alpha <= 0._dp) CALL errore ('d3ion', 'optimal alpha not found', 1) upperbound = 2 * charge**2 * SQRT(2 * alpha / tpi) & * qe_erfc( SQRT((tpi/alat)**2 * gcutm / 4 / alpha) ) ENDDO ! eta = SQRT(alpha) WRITE( stdout, '(/5x,"Alpha used in Ewald sum = ",f6.2)') alpha ! ALLOCATE (d3dion( 3 * nat, nmodes, 3 * nat)) d3dion (:,:,:) = (0.d0, 0.d0) ! DO na_1 = 1,nat loop_a : & DO a_1 = 1,3 nu_1 = a_1 + (na_1-1)*3 ! ! Inefficient but simple way to do only a subset of the perturbations ! (note: when nu_1 > npert_f BREAK would work as well) IF (nu_1 < npert_1 .or. nu_1 > npert_f) THEN CYCLE loop_a ENDIF ! DO na_2 = 1,nat DO a_2 = 1,3 nu_2 = a_2 + (na_2-1)*3 ! DO na_3 = 1,nat DO a_3 = 1,3 nu_3 = a_3 + (na_3-1)*3 ! ! abc (read alpha-beta-gamma) is a list of the polarization ! for the three modes involved abc = (/ a_1,a_2,a_3 /) ! ! delta_s1,s3 IF (na_1==na_3) THEN dtau = tau(:,na_2) - tau(:,na_1) ! tau_s2 - tau_s1 work = zv(ityp(na_1)) * zv(ityp(na_2)) & ! z_s1 * z_s2 * F_abc(q2,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDIF ! ! delta_s1,s2 IF (na_1==na_2) THEN dtau = tau(:,na_3) - tau(:,na_2) ! tau_s3 - tau_s2 work = zv(ityp(na_2)) * zv(ityp(na_3)) & ! z_s2 * z_s3 * F_abc(q3,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDIF ! ! delta_s2,s3 IF (na_2==na_3) THEN dtau = tau(:,na_1) - tau(:,na_3) ! tau_s1 - tau_s3 work = zv(ityp(na_3)) * zv(ityp(na_1)) & ! z_s3 * z_s1 * F_abc(q1,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDIF ! ! delta_s1,s3,s3 IF (na_1==na_2.and.na_2==na_3) THEN DO na_p = 1,nat dtau = tau(:,na_3) - tau(:,na_p) ! tau_s3 - tau_sp work = zv(ityp(na_3)) * zv(ityp(na_p)) & ! z_s3 * z_sp * F_abc(gamma,dtau,abc,eta) ! d3dion(nu_1, nu_2, nu_3) = d3dion(nu_1, nu_2, nu_3) & + work ENDDO ENDIF ! ENDDO !a_3 ENDDO !na_3 ! ENDDO !a_2 ENDDO !na_2 ! ENDDO loop_a !a_1 ENDDO !na_1 ! #ifdef __MPI ! in the parallel case, recollect the modes CALL mp_sum( d3dion, intra_pool_comm ) CALL mp_sum( d3dion, inter_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis, now it is ! put on the basis of the modes; d3dy2 used as working array ! ALLOCATE(d3dy2( 3*nat, nmodes, 3*nat)) d3dy2 (:,:,:) = (0.d0, 0.d0) DO nu_3 = npert_1, npert_f ! IF (q0mode (nu_3) ) THEN ! DO nu_1 = 1, 3 * nat DO nu_2 = 1, 3 * nat ! work = (0.d0, 0.d0) ! DO nc_3cart = 1, 3 * nat DO na_1cart = 1, 3 * nat DO nb_2cart = 1, 3 * nat work = work + ug0 (nc_3cart, nu_3) & * CONJG(u (na_1cart, nu_1) ) & * d3dion (nc_3cart, na_1cart, nb_2cart) & * u (nb_2cart, nu_2) ENDDO ENDDO ENDDO ! d3dy2 (nu_3, nu_1, nu_2) = work ! ENDDO ENDDO ! ENDIF ! ENDDO ! #ifdef __MPI CALL mp_sum ( d3dy2, inter_pool_comm ) #endif ! ! For debugging purposes (to be removed), the Ewald contribution ! can be dumped to file (uncomment the lines that apply). ! 1. using internal debugging subroutine ! CALL writed3dyn_5(d3dy2,'d3qewald',-1) ! 2. using iotk ! CALL iotk_write_dat(1077, 'd3ionq', d3dy2) ! 3. by hand, the old way ! open(unit=1077, file='d3ionq-n.xml', action='write', status='unknown') ! do a_1 = 1,3*nat ! do a_2 = 1,3*nat ! do a_3 = 1,3*nat ! write(1077, '(3i4,2f32.16)') a_1, a_2, a_3, d3dy2(a_1,a_2,a_3) ! enddo ! enddo ! enddo ! close(1077) ! ! Add the Ewald term to the rest of D3 matrix d3dyn = d3dyn+d3dy2 ! DEALLOCATE (d3dion, d3dy2) ! RETURN !----------------------------------------------------------------------- CONTAINS !------------------------------------------------------------------- ! ! dumping factor of Ewald sum ! 2/sqrt(pi) eta*x exp(-eta**2 x**2) !----------------------------------------------------------------------- FUNCTION a_fct(xeta) !------------------------------------------------------------------- USE constants, ONLY : sqrtpm1 ! 1/sqrt(pi) IMPLICIT NONE REAL(DP) :: a_fct REAL(DP),INTENT(IN) :: xeta a_fct = 2*sqrtpm1*xeta*exp(-(xeta)**2) ! note: 2*sqrtpm1 == 2/sqrt(pi) == sqrt (8.d0 / tpi) <- from old code END FUNCTION ! ! Used by d3f_abc, it's (related to) the second derivative of erfc function ! f1 !----------------------------------------------------------------------- FUNCTION d2f_fct(xx, eta) !------------------------------------------------------------------- IMPLICIT NONE REAL(DP) :: d2f_fct REAL(DP),INTENT(IN) :: xx, eta REAL(DP) :: xeta REAL(DP), EXTERNAL :: qe_erfc xeta = xx*eta ! d2f_fct = 3._dp*qe_erfc(xeta) + a_fct(xeta)*(3._dp + 2*(xeta**2)) d2f_fct = d2f_fct/xx**5 END FUNCTION ! ! Used by d3f_abc, it's (related to) the third derivative of erfc function ! f3 !----------------------------------------------------------------------- FUNCTION d3f_fct(xx, eta) !------------------------------------------------------------------- IMPLICIT NONE REAL(DP) :: d3f_fct REAL(DP),INTENT(IN) :: xx, eta REAL(DP) :: xeta, xeta2 REAL(DP), EXTERNAL :: qe_erfc xeta = xx*eta xeta2 = xeta**2 d3f_fct = 15._dp*qe_erfc(xeta) & + a_fct(xeta)*(15._dp + 10._dp*xeta2 + 4*(xeta2**2)) d3f_fct = -d3f_fct/xx**7 END FUNCTION ! ! Used for real-space term ! d3f(x)/dx_a dx_b dx_c !----------------------------------------------------------------------- FUNCTION d3f_abc(x, xx, abc, eta) !------------------------------------------------------------------- IMPLICIT NONE REAL(DP) :: d3f_abc REAL(DP),INTENT(IN) :: x(3), xx, eta INTEGER,INTENT(IN) :: abc(3) ! REAL(DP) :: delta3 ! delta_{a,b} x_c + delta_{a,c} x_b + delta_{b,c} x_a REAL(DP) :: xa_xb_xc ! x_a * x_b * x_c ! d3f_abc=0._dp ! ! delta3 = 0._dp IF(abc(1)==abc(2)) delta3 = delta3 + x(abc(3)) IF(abc(2)==abc(3)) delta3 = delta3 + x(abc(1)) IF(abc(3)==abc(1)) delta3 = delta3 + x(abc(2)) delta3 = delta3*alat ! IF( ABS(delta3) > eps16) THEN d3f_abc = d3f_abc + delta3*d2f_fct(xx, eta) ENDIF ! ! xa_xb_xc = x(abc(1))*x(abc(2))*x(abc(3))*alat**3 ! IF( ABS(xa_xb_xc) > eps16) THEN d3f_abc = d3f_abc + xa_xb_xc*d3f_fct(xx, eta) ENDIF ! END FUNCTION ! ! !----------------------------------------------------------------------- FUNCTION F_abc(q,tau,abc,eta) !------------------------------------------------------------------- USE constants, ONLY : tpi, fpi, e2, eps8 USE mp_global, ONLY : nproc_image, me_image, intra_image_comm IMPLICIT NONE COMPLEX(DP) :: F_abc REAL(DP),INTENT(IN) :: q(3), tau(3), eta INTEGER, INTENT(IN) :: abc(3) COMPLEX(DP),PARAMETER :: ii = (0._dp, 1._dp), & zero = (0._dp, 0._dp), & one = (1._dp, 0._dp) ! REAL(DP) :: prefG, facq ! prefactors for G-space term REAL(DP) :: Gpq_abc REAL(DP) :: Gpq_tau INTEGER :: ng ! INTEGER,PARAMETER :: mxr = 100 ! max number of neighbours REAL(DP) :: r (3,mxr), r2 (mxr) ! shells of neighbours (r and r**2) REAL(DP) :: rr ! sqrt(r2)*alat REAL(DP) :: rmax ! radius containg the shells of ngbrs INTEGER :: nrm, nr ! number of neighbours in teh shell, and their index INTEGER :: nr_s, nr_e, mykey ! used to parallelize r-space sum COMPLEX(DP) :: facr REAL(DP) :: qdr ! q*g REAL(DP) :: gtq2 ! (g+q)**2 (atomic units) ! ! First part: the reciprocal space term ! F_abc = zero prefG = fpi * e2 * (tpi/alat)**3 / omega ! #ifdef _D3_EWALD_G_SPACE ! sum_on_G : & DO ng = 1, ngm ! Gpq_abc = ( g(abc(1), ng) + q(abc(1)) ) & * ( g(abc(2), ng) + q(abc(2)) ) & * ( g(abc(3), ng) + q(abc(3)) ) ! ! Skip null terms IF (ABS(Gpq_abc) < eps8) & CYCLE sum_on_G ! gtq2 = ( (g(1, ng) + q(1)) **2 & + (g(2, ng) + q(2)) **2 & + (g(3, ng) + q(3)) **2 ) * (tpi/alat) **2 ! facq = Gpq_abc * prefG * EXP( - gtq2 / eta**2 / 4._dp) / gtq2 ! Gpq_tau = tpi *( ( g(1, ng) + q(1) ) * tau(1) & + ( g(2, ng) + q(2) ) * tau(2) & + ( g(3, ng) + q(3) ) * tau(3) ) ! F_abc = F_abc - ii*facq* EXP(ii*Gpq_tau) ! ENDDO sum_on_G ! #endif ! print*, " nrm",nrm #ifdef _D3_EWALD_REAL_SPACE ! ! Second part: the real space term ! rmax = 5.d0 / eta / alat CALL rgen (tau, rmax, mxr, at, bg, r, r2, nrm) ! note: r = R - tau : R is a real-space cell vector ! ! In some cases the real-space term does not include any term IF( nrm>0 ) THEN ! ! Parallelize the real space sum, it will hardly give any performance ! improvement, but cannot hurt (alternatively this term must be computed ! by one processor only, i.e. ionode) CALL block_distribute( nrm, me_image, nproc_image, nr_s, nr_e, mykey ) ! sum_on_R : & DO nr = nr_s, nr_e rr = SQRT(r2(nr)) * alat qdr = tpi * ( q (1) * (r(1, nr) + tau (1)) & + q (2) * (r(2, nr) + tau (2)) & + q (3) * (r(3, nr) + tau (3)) ) ! IF (ABS(qdr) < eps16) THEN facr = - e2*one ELSE facr = - e2*EXP(ii*qdr) !CMPLX(cos(qdr), sin(qdr), kind=dp) ENDIF ! F_abc = F_abc + facr*d3f_abc(r(1:3,nr),rr,abc,eta) ! ENDDO sum_on_R ! ENDIF ! #endif ! RETURN ! END FUNCTION F_abc END SUBROUTINE d3ionq PHonon/D3/set_d3irr.f900000644000175000017500000000400012341332530013011 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine set_d3irr !----------------------------------------------------------------------- ! ! It computes a basis for all the irreducible representations of the ! group of the crystal, which are contained in the representation ! which has as basis the displacement vectors. ! This basis will be used for those quantities that depend on the ! q=0 perturbation. ! ! Receives in input: nsymg0, s, invs, irt, rtau ! Calculates: ug0, tg0, npertg0, nirrg0, irgq ! ! NB: It assumes that the phonon calculation for the q=0 case, has been ! performed with iswitch=-2 (modenum=0). If this is not the case the following ! routine does not work. ! USE ions_base, ONLY : nat USE kinds, only : DP use pwcom use symm_base, only : s, irt, invs USE control_flags, ONLY : iverbosity use phcom use d3com use io_files, only: tmp_dir implicit none integer :: w_nsymq, w_irotmq ! work array ! work array real (DP) :: zero (3), w_gi (3, 48), w_gimq (3), xqck(3) ! a null vector ! work array complex (DP) :: w_tmq (npertx, npertx, 3 * nat) ! work array logical :: w_minus_q ! work array zero = 0.0_dp w_minus_q = .true. if (nsymg0.gt.1) then !call io_pattern(nat,fild0rho,nirrg0,npertg0,ug0,xqck,tmp_dir,-1) call set_sym_irr (nat, at, bg, zero, s, invs, nsymg0, rtau, irt, & irgq, w_nsymq, w_minus_q, w_irotmq, tg0, w_tmq, npertx, & ug0, npertg0, nirrg0, w_gi, w_gimq, iverbosity) else call set_irr_nosym (nat, at, bg, zero, s, invs, nsymg0, rtau, & irt, irgq, w_nsymq, w_minus_q, w_irotmq, tg0, w_tmq, & npertx, ug0, npertg0, nirrg0, w_gi, w_gimq, iverbosity) endif return end subroutine set_d3irr PHonon/D3/write_d3dyn.f900000644000175000017500000000306312341332530013356 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine write_d3dyn (xq, phi, nat, iudyn, wrmode) !----------------------------------------------------------------------- ! USE kinds, only : DP implicit none ! ! input variables ! integer :: iudyn, nat ! unit number ! number of atom in the unit cell complex (DP) :: phi (3, 3, 3, nat, nat, nat) ! derivative of the dynamical matrix real (DP) :: xq (3) ! the q vector logical :: wrmode (3 * nat) ! if .true. this mode is to be written ! ! local variables ! integer :: na, nb, nc, icar, jcar, kcar, i ! counters on atoms ! cartesian coordinate counters ! generic counter write (iudyn, 9000) (xq (icar), icar = 1, 3) do i = 1, 3 * nat if (wrmode (i) ) then write (iudyn, '(/,12x,"modo:",i5,/)') i nc = (i - 1) / 3 + 1 kcar = i - 3 * (nc - 1) do na = 1, nat do nb = 1, nat write (iudyn, '(2i3)') na, nb do icar = 1, 3 write (iudyn, '(3e24.12)') (phi (kcar, icar, jcar, nc, na, nb) & , jcar = 1, 3) enddo enddo enddo endif enddo return 9000 format(/,5x,'Third derivative in cartesian axes', & & //,5x,'q = ( ',3f14.9,' ) ',/) end subroutine write_d3dyn PHonon/D3/d3_valence.f900000644000175000017500000002147612341332530013136 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3_valence !----------------------------------------------------------------------- ! USE ions_base, ONLY : nat USE kinds, only : DP use pwcom use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: ik, ikk, ikq, nu_i, nu_j, nu_k, ibnd, jbnd, kbnd, nrec real (DP) :: de1, de2, de3, wg1, wg2, wg3, wwg1, wwg2, d_dos, wrk, & wga (nbnd), wgq (nbnd), w0g (nbnd), w1g (nbnd) real (DP), external :: wgauss, w0gauss, w_1gauss complex (DP) :: wrk1, aux (3 * nat) complex (DP), allocatable :: pdvp_i (:,:), pdvp_j (:,:), dpsidvpsi (:,:), & pdvp_k (:,:), aux1 (:,:,:), aux2 (:,:,:), aux3 (:,:,:), aux4 (:,:,:) if (degauss == 0.d0) return allocate (pdvp_i( nbnd, nbnd)) allocate (pdvp_j( nbnd, nbnd)) allocate (pdvp_k( nbnd, nbnd)) allocate (aux1 ( 3 * nat, 3 * nat, 3 * nat)) allocate (aux2 ( 3 * nat, 3 * nat, 3 * nat)) allocate (aux3 ( 3 * nat, 3 * nat, 3 * nat)) allocate (aux4 ( 3 * nat, 3 * nat, 3 * nat)) allocate (dpsidvpsi( nbnd, nbnd)) aux1(:,:,:) = (0.d0, 0.d0) aux2(:,:,:) = (0.d0, 0.d0) aux3(:,:,:) = (0.d0, 0.d0) aux4(:,:,:) = (0.d0, 0.d0) call read_ef do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif do ibnd = 1, nbnd wga (ibnd) = wgauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) wgq (ibnd) = wgauss ( (ef - et (ibnd, ikq) ) / degauss, ngauss) w0g (ibnd) = w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / degauss w1g (ibnd) = w_1gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / (degauss**2) enddo do nu_i = 1, 3 * nat if (q0mode (nu_i) ) then nrec = nu_i + (ik - 1) * 3 * nat call davcio (pdvp_i, lrpdqvp, iupd0vp, nrec, - 1) do nu_j = 1, 3 * nat nrec = nu_j + (ik - 1) * 3 * nat call davcio (pdvp_j, lrpdqvp, iupdqvp, nrec, - 1) do nu_k = 1, 3 * nat nrec = nu_k + (ik - 1) * 3 * nat call davcio (pdvp_k, lrpdqvp, iupdqvp, nrec, - 1) do ibnd = 1, nbnd wg1 = wga (ibnd) wwg1 = w0g (ibnd) do jbnd = 1, nbnd wg2 = wga (jbnd) wwg2 = w0g (jbnd) de1 = et (ibnd, ikk) - et (jbnd, ikk) do kbnd = 1, nbnd wg3 = wgq (kbnd) de2 = et (jbnd, ikk) - et (kbnd, ikq) de3 = et (kbnd, ikq) - et (ibnd, ikk) if (abs (de1) < 2.0d-5 .and. abs (de2) < 2.0d-5 & .and. abs (de3) < 2.0d-5) then wrk = 0.5d0 * w1g (ibnd) elseif (abs (de1) < 1.0d-5) then wrk = ( (wg1 - wg3) / de2 + wwg1) / de3 elseif (abs (de2) < 1.0d-5) then wrk = ( (wg2 - wg1) / de3 + wwg2) / de1 elseif (abs (de3) < 1.0d-5) then wrk = ( (wg3 - wg2) / de1 + wwg1) / de2 else wrk = - (wg1 * de2 + wg2 * de3 + wg3 * de1) / & (de1 * de2 * de3) endif aux1 (nu_i, nu_j, nu_k) = aux1 (nu_i, nu_j, nu_k) + & 2.d0 * wrk * wk (ikk) * pdvp_i (ibnd, jbnd) * & CONJG(pdvp_j (kbnd, jbnd) ) * pdvp_k (kbnd, ibnd) enddo enddo enddo enddo enddo endif enddo enddo do ik = 1, nksq if (lgamma) then ikk = ik ikq = ik else ikk = 2 * ik - 1 ikq = 2 * ik endif do nu_j = 1, 3 * nat nrec = nu_j + (ik - 1) * 3 * nat call davcio (pdvp_j, lrpdqvp, iupdqvp, nrec, - 1) do nu_k = 1, 3 * nat nrec = nu_k + (ik - 1) * 3 * nat call davcio (pdvp_k, lrpdqvp, iupdqvp, nrec, - 1) nrec = nu_j + (nu_k - 1) * 3 * nat + (ik - 1) * 9 * nat * nat call davcio (dpsidvpsi, lrdpdvp, iudpdvp_1, nrec, - 1) do nu_i = 1, 3 * nat if (q0mode (nu_i) .or.lgamma) then wrk1 = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd do jbnd = 1, nbnd de1 = et (ibnd, ikk) - et (jbnd, ikq) if (abs (de1) > 1.0d-5) then wrk = (w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / degauss - w0gauss ( (ef - et (jbnd, ikq) ) / degauss, & ngauss) / degauss) / de1 else wrk = - w_1gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) & / (degauss**2) endif wrk1 = wrk1 + wk (ikk) * wrk * ef_sh (nu_i) * CONJG(pdvp_j ( & jbnd, ibnd) ) * pdvp_k (jbnd, ibnd) enddo enddo aux2 (nu_i, nu_j, nu_k) = aux2 (nu_i, nu_j, nu_k) + wrk1 if (lgamma) then aux2 (nu_k, nu_i, nu_j) = aux2 (nu_k, nu_i, nu_j) + wrk1 aux2 (nu_j, nu_k, nu_i) = aux2 (nu_j, nu_k, nu_i) + wrk1 endif wrk1 = CMPLX(0.d0, 0.d0,kind=DP) do ibnd = 1, nbnd wrk1 = wrk1 + wk (ikk) * ef_sh (nu_i) * dpsidvpsi (ibnd, ibnd) & * w0gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) / & degauss enddo aux2 (nu_i, nu_j, nu_k) = aux2 (nu_i, nu_j, nu_k) + wrk1 aux2 (nu_i, nu_k, nu_j) = aux2 (nu_i, nu_k, nu_j) + & CONJG(wrk1) if (lgamma) then aux2 (nu_k, nu_i, nu_j) = aux2 (nu_k, nu_i, nu_j) + wrk1 aux2 (nu_j, nu_i, nu_k) = aux2 (nu_j, nu_i, nu_k) + & CONJG(wrk1) aux2 (nu_j, nu_k, nu_i) = aux2 (nu_j, nu_k, nu_i) + wrk1 aux2 (nu_k, nu_j, nu_i) = aux2 (nu_k, nu_j, nu_i) + & CONJG(wrk1) endif endif enddo enddo enddo enddo if (lgamma) then do nu_i = 1, 3 * nat if (.not.q0mode (nu_i) ) then do nu_j = 1, 3 * nat do nu_k = 1, 3 * nat aux2 (nu_i, nu_j, nu_k) = CMPLX(0.d0, 0.d0,kind=DP) enddo enddo endif enddo endif if (lgamma) then d_dos = 0.d0 aux(:) = (0.d0, 0.d0) do ik = 1, nksq ikk = ik do ibnd = 1, nbnd d_dos = d_dos + wk (ikk) * w_1gauss ( (ef - et (ibnd, ikk) ) & / degauss, ngauss) / (degauss**2) enddo do nu_i = 1, 3 * nat nrec = nu_i + (ik - 1) * 3 * nat call davcio (pdvp_i, lrpdqvp, iupd0vp, nrec, - 1) do ibnd = 1, nbnd aux (nu_i) = aux (nu_i) + pdvp_i (ibnd, ibnd) * wk (ikk) & * w_1gauss ( (ef - et (ibnd, ikk) ) / degauss, ngauss) / & (degauss**2) enddo enddo enddo do nu_i = 1, 3 * nat if (q0mode (nu_i) ) then do nu_j = 1, 3 * nat do nu_k = 1, 3 * nat aux3 (nu_i, nu_j, nu_k) = aux3 (nu_i, nu_j, nu_k) + & ef_sh (nu_i) * ef_sh (nu_j) * aux (nu_k) + & ef_sh (nu_j) * ef_sh (nu_k) * aux (nu_i) + & ef_sh (nu_k) * ef_sh (nu_i) * aux (nu_j) aux4 (nu_i, nu_j, nu_k) = aux4 (nu_i, nu_j, nu_k) - & ef_sh (nu_i) * ef_sh (nu_j) * ef_sh (nu_k) * d_dos enddo enddo endif enddo endif #ifdef __MPI call mp_sum( aux1, inter_pool_comm ) call mp_sum( aux2, inter_pool_comm ) if (lgamma) then call mp_sum( aux3, inter_pool_comm ) call mp_sum( aux4, inter_pool_comm ) endif #endif d3dyn = d3dyn + aux1 + aux2 + aux3 + aux4 d3dyn_aux7 = d3dyn_aux7 + aux1 + aux2 + aux3 + aux4 deallocate (pdvp_i) deallocate (pdvp_j) deallocate (pdvp_k) deallocate (aux1) deallocate (aux2) deallocate (aux3) deallocate (aux4) deallocate (dpsidvpsi) return end subroutine d3_valence PHonon/D3/sym_def1.f900000644000175000017500000000312112341332530012625 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine sym_def1 (def, irr) !--------------------------------------------------------------------- ! Symmetrizes the first order changes of the Fermi energies of an ! irreducible representation. These objects are defined complex because ! perturbations may be complex ! ! Used in the q=0 metallic case only. ! USE kinds, only : DP use pwcom use phcom use d3com implicit none integer :: irr ! input: the representation under consideration complex (DP) :: def (npertx) ! inp/out: the fermi energy changes integer :: ipert, jpert, isym, irot ! counter on perturbations ! counter on perturbations ! counter on symmetries ! the rotation complex (DP) :: w_def (npertx) ! the fermi energy changes (work array) do ipert = 1, npertg0 (irr) def (ipert) = DBLE (def (ipert) ) enddo if (nsymq == 1) return ! ! Here we symmetrize with respect to the small group of q ! w_def (:) = (0.d0, 0.d0) do ipert = 1, npertg0 (irr) do isym = 1, nsymg0 irot = irgq (isym) do jpert = 1, npertg0 (irr) w_def (ipert) = w_def (ipert) + tg0 (jpert, ipert, irot, irr) & * def (jpert) enddo enddo enddo ! ! normalize and exit ! def (:) = w_def(:) / DBLE(nsymq) return end subroutine sym_def1 PHonon/D3/read_ef.f900000644000175000017500000000173112341332530012510 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE read_ef() !----------------------------------------------------------------------- ! ! Reads the shift of the Fermi Energy ! USE pwcom USE d3com USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE ! INTEGER :: ios ! IF (degauss == 0.d0 ) RETURN ! IF ( ionode ) THEN ! REWIND (unit = iuef) READ (iuef, err = 100, iostat = ios) ef_sh ! ! END IF 100 CALL mp_bcast(ios, ionode_id, world_comm) CALL errore ('d3_valence', 'reading iuef', ABS (ios) ) CALL mp_bcast( ef_sh, ionode_id, world_comm ) RETURN END SUBROUTINE read_ef PHonon/D3/davcio_drho2.f900000644000175000017500000000423212341332530013465 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE davcio_drho2 (drho, lrec, iunit, nrec, isw) !----------------------------------------------------------------------- ! ! reads/writes variation of the charge with respect to a perturbation ! on a file. ! isw = +1 : gathers data from the nodes and writes on a single file ! isw = -1 : reads data from a single file and distributes them ! USE pwcom USE kinds, ONLY : DP USE phcom USE io_global, ONLY : ionode_id, ionode USE mp_global, ONLY : intra_pool_comm, inter_pool_comm, me_pool, root_pool USE mp, ONLY : mp_bcast, mp_barrier USE mp_world, ONLY : world_comm USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! INTEGER :: iunit, lrec, nrec, isw COMPLEX(DP) :: drho (dfftp%nnr) #ifdef __MPI ! ! local variables ! INTEGER :: root, errcode, itmp, proc COMPLEX(DP), ALLOCATABLE :: ddrho (:) ALLOCATE (ddrho( dfftp%nr1x*dfftp%nr2x*dfftp%nr3x)) IF (isw == 1) THEN ! ! First task of the pool gathers and writes in the file ! CALL cgather_sym (drho, ddrho) root = 0 CALL mp_barrier( world_comm ) IF ( ionode ) CALL davcio (ddrho, lrec, iunit, nrec, + 1) ELSEIF (isw < 0) THEN ! ! First task of the pool reads ddrho, and broadcasts to all the ! processors of the pool ! IF ( ionode ) CALL davcio (ddrho, lrec, iunit, nrec, - 1) CALL mp_bcast( ddrho, ionode_id, inter_pool_comm ) CALL mp_bcast( ddrho, root_pool, intra_pool_comm ) ! ! Distributes ddrho between between the tasks of the pool ! itmp = 1 DO proc = 1, me_pool itmp = itmp + dfftp%nnp * dfftp%npp (proc) ENDDO drho (:) = (0.d0, 0.d0) CALL zcopy (dfftp%nnp * dfftp%npp (me_pool+1), ddrho (itmp), 1, drho, 1) ENDIF DEALLOCATE(ddrho) #else CALL davcio (drho, lrec, iunit, nrec, isw) #endif RETURN END SUBROUTINE davcio_drho2 PHonon/D3/d3_symdyn.f900000644000175000017500000000714112341332530013035 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine d3_symdyn (d3dyn, u, ug0, xq, s, invs, rtau, irt, irgq, & at, bg, nsymq, nat, irotmq, minus_q, npert_i, npert_f) !----------------------------------------------------------------------- ! ! This routine symmetrize the dynamical matrix written in the basis ! of the modes ! ! USE kinds, only : DP USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, npert_i, npert_f, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the symmetry q -> -q+G real (DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors logical :: minus_q ! input: if true symmetry sends q-> complex (DP) :: d3dyn (3 * nat, 3 * nat, 3 * nat), & ug0 (3 * nat, 3 * nat), u (3 * nat, 3 * nat) ! inp/out: matrix to symmetr ! input: the q=0 patterns ! input: the patterns integer :: i, j, i1, icart, jcart, kcart, na, nb, nc, mu, nu, om ! counters complex (DP) :: work, wrk (3, 3) ! auxiliary variables complex (DP), allocatable :: phi (:,:,:,:,:,:) ! the dynamical matrix allocate (phi( 3, 3, 3, nat, nat, nat)) ! ! First we transform in the cartesian coordinates ! phi = (0.d0, 0.d0) do i1 = npert_i, npert_f nc = (i1 - 1) / 3 + 1 kcart = i1 - 3 * (nc - 1) do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do om = 1, 3 * nat do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + CONJG(ug0 (i1, om) ) * u (i, mu) * & d3dyn (om, mu, nu) * CONJG(u (j, nu) ) enddo enddo enddo phi (kcart, icart, jcart, nc, na, nb) = work enddo enddo enddo #ifdef __MPI call mp_sum( phi, inter_pool_comm ) #endif ! ! Then we transform to the crystal axis ! do nc = 1, nat do na = 1, nat do nb = 1, nat call trntnsc_3 (phi (1, 1, 1, nc, na, nb), at, bg, - 1) enddo enddo enddo ! ! And we symmetrize in this basis ! call d3_symdynph (xq, phi, s, invs, rtau, irt, irgq, nsymq, nat, & irotmq, minus_q) ! ! Back to cartesian coordinates ! do nc = 1, nat do na = 1, nat do nb = 1, nat call trntnsc_3 (phi (1, 1, 1, nc, na, nb), at, bg, + 1) enddo enddo enddo ! ! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3 ! do i1 = 1, 3 * nat nc = (i1 - 1) / 3 + 1 kcart = i1 - 3 * (nc - 1) do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) d3dyn (i1, i, j) = phi (kcart, icart, jcart, nc, na, nb) enddo enddo enddo deallocate (phi) return end subroutine d3_symdyn PHonon/D3/dvdpsi.f900000644000175000017500000001064512341332530012420 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dvdpsi (nu_i, xq_, dvloc, vkb_, vkbq_, psi_, dvpsi_) !----------------------------------------------------------------------- ! ! Receives in input the variation of the local part of the KS-potential ! and calculates dV(xq_)_KS*psi_ in G_space, for all bands ! USE ions_base, ONLY : nat, ityp, ntyp => nsp USE cell_base, ONLY : tpiba USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : g USE gvecs, ONLY : nls USE wvfct, ONLY : nbnd, npwx, npw, igk use phcom use d3com USE uspp, ONLY : nkb, dvan USE uspp_param, ONLY : nh USE mp_global, ONLY : intra_pool_comm USE mp, ONLY : mp_sum ! implicit none integer :: nu_i ! input: the mode under consideration real (DP) :: xq_ (3) ! input: coordinates of the q point describing the perturbation complex (DP) :: dvloc (dfftp%nnr), psi_ (npwx, nbnd), dvpsi_ (npwx, nbnd) ! input: local part of the KS potential ! input: wavefunction ! output: variation of the KS potential applied to psi_ complex(DP) :: vkb_(npwx,nkb), vkbq_(npwx,nkb) ! ! Local variables ! integer :: na, mu, ig, igg, ir, ibnd, nt, ikb, jkb ! counters complex (DP), pointer :: u_x (:,:) ! the transformation modes patterns complex (DP), allocatable :: aux (:), ps (:,:), wrk2 (:) ! work space complex (DP) , external:: zdotc logical :: q_eq_zero ! allocate (aux( dfftp%nnr)) allocate (ps( 2, nbnd)) allocate (wrk2( npwx)) q_eq_zero = xq_ (1) == 0.d0 .and. xq_ (2) == 0.d0 .and. xq_ (3) == 0.d0 if (q_eq_zero) then u_x => ug0 else u_x => u endif ! do ibnd = 1, nbnd aux (:) = (0.d0, 0.d0) do ig = 1, npw aux (nls (igk (ig) ) ) = psi_ (ig, ibnd) enddo CALL invfft ('Wave', aux, dffts) do ir = 1, dffts%nnr aux (ir) = aux (ir) * dvloc (ir) enddo CALL fwfft ('Wave', aux, dffts) do ig = 1, npwq dvpsi_ (ig, ibnd) = aux (nls (igkq (ig) ) ) enddo enddo ! ! Now the contribution of the non local part in the KB form ! jkb=0 do nt = 1, ntyp do na = 1, nat if (ityp (na).eq.nt) then mu = 3 * (na - 1) do ikb = 1, nh (nt) jkb = jkb+1 if (abs (u_x (mu + 1, nu_i) ) + abs (u_x (mu + 2, nu_i) ) + & abs (u_x (mu + 3, nu_i) ) > 1.0d-12) then ! ! first term: sum_l v_l beta_l(k+q+G) \sum_G' beta^*_l(k+G') (iG'*u) psi ! second term: sum_l E_l(-i(q+G)*u) beta_l(k+q+G)\sum_G'beta^*_l(k+G')ps ! do ig = 1, npw wrk2 (ig) = vkb_(ig,jkb) * & CONJG(CMPLX(0.d0,1.d0,kind=DP) *tpiba * & (g (1, igk (ig) ) * u_x (mu + 1, nu_i) + & g (2, igk (ig) ) * u_x (mu + 2, nu_i) + & g (3, igk (ig) ) * u_x (mu + 3, nu_i) ) ) enddo do ibnd = 1, nbnd ps(1,ibnd) = dvan(ikb,ikb,nt) * & zdotc(npw, wrk2, 1, psi_(1,ibnd), 1) ps(2,ibnd) = dvan(ikb,ikb,nt) * & zdotc(npw,vkb_(1,jkb),1,psi_(1,ibnd),1) enddo ! ! when build is serial this call does nothing, we leave it there ! call mp_sum ( ps, intra_pool_comm ) do ig = 1, npwq wrk2 (ig) = vkbq_(ig,jkb) * CMPLX(0.d0,-1.d0,kind=DP) * tpiba * & ( (g (1, igkq (ig) ) + xq_ (1) ) * u_x (mu+1, nu_i) +& (g (2, igkq (ig) ) + xq_ (2) ) * u_x (mu+2, nu_i) +& (g (3, igkq (ig) ) + xq_ (3) ) * u_x (mu+3, nu_i) ) enddo do ibnd = 1, nbnd call zaxpy(npwq,ps(1,ibnd),vkbq_(1,jkb),1,dvpsi_(1,ibnd),1) call zaxpy(npwq,ps(2,ibnd), wrk2, 1,dvpsi_(1,ibnd),1) enddo endif enddo end if end do end do deallocate (wrk2) deallocate (ps) deallocate (aux) return end subroutine dvdpsi PHonon/D3/ch_psi_all2.f900000644000175000017500000000506312341332530013304 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine ch_psi_all2 (n, h, ah, e, ik, m) !----------------------------------------------------------------------- ! ! This routine applies the operator ( H - \epsilon S + alpha_pv P_v) ! to a vector h. The result is given in Ah. ! USE kinds, only : DP use pwcom USE uspp, ONLY: vkb use becmod use phcom USE mp_global, ONLY: intra_pool_comm USE mp, ONLY: mp_sum implicit none integer :: n, m, ik ! input: the dimension of h ! input: the number of bands ! input: the k point real (DP) :: e (m) ! input: the eigenvalue complex (DP) :: h (npwx, m), ah (npwx, m) ! input: the vector ! output: the operator applied to the vector ! ! local variables ! integer :: ibnd, ikq, ig ! counter on bands ! the point k+q ! counter on G vetors complex (DP), allocatable :: ps (:,:), hpsi (:,:), spsi (:,:) ! scalar products ! the product of the Hamiltonian and h ! the product of the S matrix and h call start_clock ('ch_psi') allocate (ps( nbnd, m)) allocate (hpsi( npwx, m)) allocate (spsi( npwx, m)) hpsi = (0.d0, 0.d0) spsi = (0.d0, 0.d0) ! ! compute the product of the hamiltonian with the h vector ! call h_psiq (npwx, n, m, h, hpsi, spsi) call start_clock ('last') ! ! then we compute the operator H-epsilon S ! do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd) enddo enddo ! ! Here we compute the projector in the valence band ! hpsi = (0.d0, 0.d0) if (lgamma) then ikq = ik else ikq = 2 * ik endif ps = (0.d0, 0.d0) call zgemm ('C', 'N', nbnd, m, n, (1.d0, 0.d0) , evq, npwx, spsi, & npwx, (0.d0, 0.d0) , ps, nbnd) ps = ps * alpha_pv #ifdef __MPI call mp_sum( ps, intra_pool_comm ) #endif call zgemm ('N', 'N', n, m, nbnd, (1.d0, 0.d0) , evq, npwx, ps, & nbnd, (1.d0, 0.d0) , hpsi, npwx) spsi = hpsi ! ! And apply S again ! call calbec (n, vkb, hpsi, becp, m) call s_psi (npwx, n, m, hpsi, spsi) do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) enddo enddo deallocate (spsi) deallocate (hpsi) deallocate (ps) call stop_clock ('last') call stop_clock ('ch_psi') return end subroutine ch_psi_all2 PHonon/D3/rotate_and_add_d3.f900000644000175000017500000000523212341332530014441 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rotate_and_add_d3 (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq) !----------------------------------------------------------------------- ! Rotates a third order matrix (phi) in crystal coordinates according ! to the specified symmetry operation and add the rotated matrix ! to phi2. phi is left unmodified. ! USE kinds, ONLY : DP USE constants, ONLY : tpi implicit none ! ! input variables ! integer :: nat, isym, s (3, 3, 48), invs (48), irt (48, nat) ! number of atoms in the unit cell ! index of the symm.op. ! the symmetry operations ! index of the inverse operations ! index of the rotated atom complex (DP) :: phi (3, 3, 3, nat, nat, nat), phi2 (3, 3, 3, nat, nat, nat) ! the input d3dyn.mat. ! in crystal coordinates ! the rotated d3dyn.mat ! in crystal coordinates real (DP) :: rtau (3, 48, nat), sxq (3) ! for each atom and rotation gives ! the R vector involved ! the rotated q involved in this sym.op ! ! local variables ! integer :: na, nb, nc, sna, snb, snc, ism1, i, j, k, l, m, n ! counters on atoms ! indices of rotated atoms ! index of the inverse symm.op. ! generic counters real (DP) :: arg ! argument of the phase complex (DP) :: phase, work ism1 = invs(isym) do nc = 1, nat snc = irt(isym,nc) do na = 1, nat do nb = 1, nat sna = irt(isym,na) snb = irt(isym,nb) arg = (sxq (1) * (rtau(1,isym,na) - rtau(1,isym,nb) ) & + sxq (2) * (rtau(2,isym,na) - rtau(2,isym,nb) ) & + sxq (3) * (rtau(3,isym,na) - rtau(3,isym,nb) ) ) * tpi phase = CMPLX(cos(arg),-sin(arg),kind=DP) do m = 1, 3 do i = 1, 3 do j = 1, 3 work = CMPLX(0.d0, 0.d0,kind=DP) do k = 1, 3 do l = 1, 3 do n = 1, 3 work = work & + s(m,n,ism1) * s(i,k,ism1) * s(j,l,ism1) & * phi(n,k,l,nc,na,nb) * phase enddo enddo enddo phi2(m,i,j,snc,sna,snb) = phi2(m,i,j,snc,sna,snb) + work enddo enddo enddo enddo enddo enddo return end subroutine rotate_and_add_d3 PHonon/D3/drhod2v.f900000644000175000017500000000327112341332530012474 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine drhod2v !----------------------------------------------------------------------- ! It calls the routines which calculate the term containing the first ! variation of the charge and the secon variation of the potential with ! respect to the perturbation. ! d0rhod2v: contains the terms depending on the first variation of the c ! with respect to a perturbaation at q=0 ! dqrhod2v: contains the terms depending on the first variation of the c ! with respect to a perturbaation at a generic q ! The variation of the charge can be read from a file or calculated dire ! --this last option is to be used for testing pourposes-- ! USE ions_base, ONLY : nat USE kinds, only : DP USE fft_base, ONLY : dfftp use pwcom use phcom use d3com ! implicit none integer :: irr, irr1, imode0, ipert, ir real (DP) :: xq0 (3) complex (DP), allocatable :: drhoscf (:) ! the change of density due to perturbations allocate (drhoscf( dfftp%nnr)) call read_ef if (.not.allmodes) then do ipert = 1, 3 * nat call davcio_drho (drhoscf, lrdrho, iudrho, ipert, - 1) call dqrhod2v (ipert, drhoscf) enddo endif do ipert = 1, 3 * nat if (q0mode (ipert) ) then call davcio_drho (drhoscf, lrdrho, iud0rho, ipert, - 1) call d0rhod2v (ipert, drhoscf) endif enddo deallocate (drhoscf) return end subroutine drhod2v PHonon/D3/dpsi_corr.f900000644000175000017500000000520512341332530013107 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dpsi_corr (evcq, psidvpsi_x, ik, ikq, nu) !----------------------------------------------------------------------- ! Used in the metallic case. ! If dpsi common variable contains the projection on the conduction ! states of the first variation of a wavefunction at a given k-point, ! this routine corrects dpsi in such a way that the density matrix ! is given by: Sum_{k,nu} 2 * | dpsi > < psi | ! USE kinds, only : DP use pwcom use phcom use d3com implicit none integer :: ik, ikq, nu, ibnd, jbnd ! index of the k-point under consideration ! index of the corresponding k+q point ! mode under consideration ! counter on bands ! counter on bands real (DP) :: wfshift, wgauss, w0gauss, deltae, wg1, wg2, wwg ! the shift coefficent for the wave function ! function computing the theta function ! function computing the derivative of theta ! difference of energy ! weight for metals ! weight for metals ! weight for metals complex (DP) :: evcq (npwx, nbnd), psidvpsi_x (nbnd, nbnd), & psidvpsi ! k+q point wavefunction ! < psi_{k+q} | V(q) | psi_k > ! ! Multiplies dpsi by the theta function ! do ibnd = 1, nbnd wg1 = wgauss ( (ef - et (ibnd, ik) ) / degauss, ngauss) call dscal (2 * npwq, wg1, dpsi (1, ibnd), 1) enddo ! ! Adds to dpsi the term containing the valence wavefunctions ! do ibnd = 1, nbnd do jbnd = 1, nbnd deltae = et (ibnd, ik) - et (jbnd, ikq) if (abs (deltae) .gt.1.0d-5) then wg1 = wgauss ( (ef - et (ibnd, ik) ) / degauss, ngauss) wg2 = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) wwg = (wg1 - wg2) / deltae else wwg = - w0gauss ( (ef - et (ibnd, ik) ) / degauss, ngauss) & / degauss endif psidvpsi = 0.5d0 * wwg * psidvpsi_x (jbnd, ibnd) call zaxpy (npwq, psidvpsi, evcq (1, jbnd), 1, dpsi (1, ibnd), & 1) enddo enddo ! ! If necessary corrects dpsi with a term depending on FermiEnergy shift ! if (ik.eq.ikq) then do ibnd = 1, nbnd_occ (ik) wfshift = 0.5d0 * ef_sh (nu) * w0gauss ( (ef - et (ibnd, ik) ) & / degauss, ngauss) / degauss call daxpy (2 * npw, wfshift, evcq (1, ibnd), 1, dpsi (1, ibnd) & , 1) enddo endif return end subroutine dpsi_corr PHonon/D3/write_igk.f900000644000175000017500000000075012341332530013107 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! subroutine write_igk ! use pwcom use phcom USE io_files, ONLY : iunigk implicit none if (nksq.ne.1) return rewind (unit = iunigk) write (iunigk) npw, igk if (.not.lgamma) write (iunigk) npwq, igkq return end subroutine write_igk PHonon/D3/d3dyn_cc.f900000644000175000017500000002012312341332530012605 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3dyn_cc !----------------------------------------------------------------------- ! ! It calculates contribution due to non-linear-core-correction ! The variation of the density with respect to the perturbation must ! be corrected before calling this routine: ! while reading the variation of the density on unit iudrho and iud0rho ! it assumes it is the total density, i.e. sum of valence + core. ! USE ions_base, ONLY : nat, ityp, tau USE kinds, only : DP USE funct, only : xc USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft use pwcom use scf, only : rho, rho_core use phcom use d3com USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum implicit none integer :: na, nta, ig, ir, i_cart, j_cart, k_cart, na_i, na_j, & na_k, nu_i, nu_j, nu_k, na_icart, nb_jcart, nc_kcart real (DP) :: rhox, arhox, ex, ec, vx, vc, arg ! the total charge in each point ! the absolute value of the charge ! local exchange energy ! local correlation energy ! local exchange potential ! local correlation potential ! argument of the phase factor complex (DP) :: exc, work, work0, work1, work2, work3 complex (DP), allocatable :: drc_exp (:,:), aux (:), d3dyn0 (:,:,:), & d3dyn1 (:,:,:), d3dyn2 (:,:,:), d3dyn3 (:,:,:), d3dyn4 (:,:,:) if (.not.nlcc_any) return allocate (aux ( dfftp%nnr)) allocate (drc_exp ( ngm, nat)) allocate (d3dyn0 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn1 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn2 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn3 ( 3 * nat, 3 * nat, 3 * nat)) allocate (d3dyn4 ( 3 * nat, 3 * nat, 3 * nat)) d3dyn0(:,:,:) = (0.d0, 0.d0) d3dyn1(:,:,:) = (0.d0, 0.d0) d3dyn2(:,:,:) = (0.d0, 0.d0) d3dyn3(:,:,:) = (0.d0, 0.d0) drc_exp(:,:) = (0.d0, 0.d0) do na = 1, nat nta = ityp (na) do ig = 1, ngm arg = - tpi * (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) & + g (3, ig) * tau (3, na) ) exc = CMPLX(cos (arg), sin (arg) ,kind=DP) drc_exp (ig, na) = d0rc (ig, nta) * exc enddo enddo aux(:) = (0.d0, 0.d0) do ir = 1, dfftp%nnr rhox = rho%of_r (ir, 1) + rho_core (ir) arhox = abs (rhox) if (arhox > 1.0d-30) then call xc (arhox, ex, ec, vx, vc) aux (ir) = CMPLX(e2 * (vx + vc), 0.d0,kind=DP) endif enddo CALL fwfft ('Dense', aux, dfftp) do na_i = npert_i, npert_f na = (na_i - 1) / 3 + 1 i_cart = na_i - 3 * (na - 1) do j_cart = 1, 3 na_j = j_cart + 3 * (na - 1) do k_cart = 1, 3 na_k = k_cart + 3 * (na - 1) work = (0.d0, 0.d0) do ig = 1, ngm work = work + (0.d0, 1.d0) * g (i_cart, ig) * g (j_cart, ig) & * g (k_cart, ig) * CONJG(aux (nl (ig) ) ) * drc_exp (ig, na) enddo d3dyn0 (na_i, na_j, na_k) = work * omega * tpiba2 * tpiba enddo enddo enddo #ifdef __MPI do nu_i = 1, 3 * nat call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) enddo do nu_i = 1, npert_i - 1 call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) enddo #endif do nu_i = npert_i, npert_f call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) do ir = 1, dfftp%nnr aux (ir) = aux (ir) * dmuxc (ir, 1, 1) enddo CALL fwfft ('Dense', aux, dfftp) do na = 1, nat do i_cart = 1, 3 na_i = i_cart + 3 * (na - 1) do j_cart = 1, 3 na_j = j_cart + 3 * (na - 1) work = (0.d0, 0.d0) do ig = 1, ngm work = work - CONJG(aux (nl (ig) ) ) * g (i_cart, ig) * g ( & j_cart, ig) * drc_exp (ig, na) enddo d3dyn1 (nu_i, na_i, na_j) = work * tpiba2 * omega enddo enddo enddo enddo #ifdef __MPI do nu_i = npert_f + 1, 3 * nat call davcio_drho (aux, lrdrho, iud0rho, nu_i, - 1) enddo #endif drc_exp(:,:) = (0.d0, 0.d0) do na = 1, nat nta = ityp (na) do ig = 1, ngm arg = - tpi * ( (g (1, ig) + xq (1) ) * tau (1, na) + (g (2, ig) & + xq (2) ) * tau (2, na) + (g (3, ig) + xq (3) ) * tau (3, na) ) exc = CMPLX(cos (arg), sin (arg) ,kind=DP) drc_exp (ig, na) = drc (ig, nta) * exc enddo enddo #ifdef __MPI do nu_i = 1, 3 * nat call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) enddo do nu_i = 1, npert_i - 1 call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) enddo #endif do nu_i = npert_i, npert_f call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) do ir = 1, dfftp%nnr aux (ir) = aux (ir) * dmuxc (ir, 1, 1) enddo CALL fwfft ('Dense', aux, dfftp) do na = 1, nat do i_cart = 1, 3 na_i = i_cart + 3 * (na - 1) do j_cart = 1, 3 na_j = j_cart + 3 * (na - 1) work = (0.d0, 0.d0) do ig = 1, ngm work = work - CONJG(aux (nl (ig) ) ) * drc_exp (ig, na) * & (g (i_cart, ig) + xq (i_cart) ) * (g (j_cart, ig) + xq (j_cart) ) enddo d3dyn2 (na_i, nu_i, na_j) = work * omega * tpiba2 d3dyn3 (na_i, na_j, nu_i) = CONJG(work) * omega * tpiba2 enddo enddo enddo enddo #ifdef __MPI do nu_i = npert_f + 1, 3 * nat call davcio_drho (aux, lrdrho, iudrho, nu_i, - 1) enddo call mp_sum ( d3dyn0, intra_pool_comm ) call mp_sum ( d3dyn1, intra_pool_comm ) call mp_sum ( d3dyn2, intra_pool_comm ) call mp_sum ( d3dyn3, intra_pool_comm ) call mp_sum ( d3dyn0, inter_pool_comm ) call mp_sum ( d3dyn1, inter_pool_comm ) call mp_sum ( d3dyn2, inter_pool_comm ) call mp_sum ( d3dyn3, inter_pool_comm ) #endif ! ! The dynamical matrix was computed in cartesian axis and now we put ! it on the basis of the modes ! d3dyn4(:,:,:) = (0.d0, 0.d0) do nu_k = npert_i, npert_f if (q0mode (nu_k) ) then do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat work0 = (0.d0, 0.d0) do nc_kcart = 1, 3 * nat do na_icart = 1, 3 * nat do nb_jcart = 1, 3 * nat work0 = work0 + ug0 (nc_kcart, nu_k) * & CONJG(u (na_icart, nu_i) ) * & d3dyn0 (nc_kcart, na_icart, nb_jcart) * & u (nb_jcart, nu_j) enddo enddo enddo work1 = (0.d0, 0.d0) do na_icart = 1, 3 * nat do nb_jcart = 1, 3 * nat work1 = work1 + CONJG(u (na_icart, nu_i) ) * d3dyn1 (nu_k, & na_icart, nb_jcart) * u (nb_jcart, nu_j) enddo enddo work2 = (0.d0, 0.d0) do nc_kcart = 1, 3 * nat do nb_jcart = 1, 3 * nat work2 = work2 + ug0 (nc_kcart, nu_k) * d3dyn2 (nc_kcart, nu_i, & nb_jcart) * u (nb_jcart, nu_j) enddo enddo work3 = (0.d0, 0.d0) do nc_kcart = 1, 3 * nat do na_icart = 1, 3 * nat work3 = work3 + ug0 (nc_kcart, nu_k) * & CONJG(u (na_icart, nu_i) ) * & d3dyn3 (nc_kcart, na_icart, nu_j) enddo enddo d3dyn4 (nu_k, nu_i, nu_j) = work0 + work1 + work2 + work3 enddo enddo endif enddo #ifdef __MPI call mp_sum( d3dyn4, inter_pool_comm ) #endif d3dyn (:,:,:) = d3dyn(:,:,:) + d3dyn4(:,:,:) d3dyn_aux8(:,:,:) = d3dyn4(:,:,:) deallocate (aux) deallocate (drc_exp) deallocate (d3dyn0) deallocate (d3dyn1) deallocate (d3dyn2) deallocate (d3dyn3) deallocate (d3dyn4) return end subroutine d3dyn_cc PHonon/D3/d3_exc.f900000644000175000017500000000557412341332530012301 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_exc !----------------------------------------------------------------------- ! ! Calculates the contribution to the derivative of the dynamical ! matrix due to the third derivative of the exchange and correlation ! energy ! USE ions_base, ONLY : nat USE kinds, ONLY : DP USE pwcom USE scf, only : rho, rho_core USE fft_base, only : dfftp USE phcom USE d3com USE io_global, ONLY : ionode_id USE mp_global, ONLY : inter_pool_comm, my_pool_id, & npool, intra_pool_comm USE mp, ONLY : mp_bcast, mp_sum IMPLICIT NONE INTEGER :: errcode, ir, ipert, jpert, kpert, npert1, npert2 REAL (DP) :: d2mxc, rhotot, xq0 (3) REAL (DP), ALLOCATABLE :: d2muxc (:) COMPLEX (DP) :: aux COMPLEX (DP), ALLOCATABLE :: work1 (:), work2 (:), & work3 (:), d3dyn1 (:,:,:) ALLOCATE (d2muxc( dfftp%nnr)) ALLOCATE (work1 ( dfftp%nnr)) ALLOCATE (work2 ( dfftp%nnr)) ALLOCATE (work3 ( dfftp%nnr)) ALLOCATE (d3dyn1( 3*nat, 3*nat, 3*nat)) ! IF ( my_pool_id == 0 ) THEN ! ! Calculates third derivative of Exc ! d2muxc(:) = 0.d0 DO ir = 1, dfftp%nnr rhotot = rho%of_r (ir, 1) + rho_core (ir) IF (rhotot > 1.d-30) d2muxc (ir) = d2mxc (rhotot) IF (rhotot < - 1.d-30) d2muxc (ir) = - d2mxc ( - rhotot) ENDDO ! ! Calculates the contribution to d3dyn ! d3dyn1 (:,:,:) = (0.d0, 0.d0) DO ipert = 1, 3 * nat IF (q0mode (ipert) ) THEN CALL davcio_drho (work1, lrdrho, iud0rho, ipert, - 1) DO jpert = 1, 3 * nat CALL davcio_drho (work2, lrdrho, iudrho, jpert, - 1) DO kpert = 1, 3 * nat CALL davcio_drho (work3, lrdrho, iudrho, kpert, - 1) aux = CMPLX(0.d0, 0.d0,kind=DP) DO ir = 1, dfftp%nnr aux = aux + & d2muxc (ir) * work1 (ir) * & CONJG (work2 (ir) ) * work3 (ir) ENDDO ! CALL mp_sum ( aux, intra_pool_comm ) ! d3dyn1 (ipert, jpert, kpert) = omega * aux / (dfftp%nr1 * dfftp%nr2 * dfftp%nr3) ! ENDDO ENDDO ENDIF ENDDO ! ! END IF ! IF ( npool /= 1 ) CALL mp_bcast( d3dyn1, ionode_id, inter_pool_comm ) ! d3dyn = d3dyn + d3dyn1 d3dyn_aux9 = d3dyn1 ! DEALLOCATE (d2muxc) DEALLOCATE (work1) DEALLOCATE (work2) DEALLOCATE (work3) DEALLOCATE (d3dyn1) ! RETURN ! END SUBROUTINE d3_exc PHonon/D3/openfild3.f900000644000175000017500000001213712341332530013010 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE openfild3 !----------------------------------------------------------------------- ! ! This subroutine opens all the files necessary for the ! third derivative calculation. ! USE pwcom USE phcom USE d3com USE fft_base, ONLY : dfftp USE control_flags, ONLY : twfcollect USE io_files, ONLY : iunigk, prefix, tmp_dir, diropn, seqopn USE io_global, ONLY : ionode USE mp_global, ONLY : kunit, me_pool, root_pool ! IMPLICIT NONE ! INTEGER :: ios ! integer variable for I/O control CHARACTER (len=256) :: filint, tmp_dir_save ! the name of the file LOGICAL :: exst ! logical variable to check file existe INTEGER :: ndr, kunittmp, ierr REAL(DP) :: edum(1,1), wdum(1,1) twfcollect=.FALSE. IF (LEN_TRIM(prefix) == 0) CALL errore ('openfild3', 'wrong prefix', 1) ! ! The file with the wavefunctions ! iuwfc = 20 lrwfc = 2 * nbnd * npwx CALL diropn (iuwfc, 'wfc', lrwfc, exst) IF (.NOT.exst) THEN CALL errore ('openfild3', 'file ' // TRIM(prefix) //'.wfc not found', 1) END IF ! ! The file with deltaV_{bare} * psi ! iubar = 21 lrbar = 2 * nbnd * npwx CALL diropn (iubar, 'bar', lrbar, exst) IF (recover.AND..NOT.exst) & CALL errore ('openfild3', 'file ' // TRIM(prefix) //'.bar not found', 1) ! ! The file with the solution delta psi ! iudwf = 22 lrdwf = 2 * nbnd * npwx CALL diropn (iudwf, 'dwf', lrdwf, exst) IF (recover.AND..NOT.exst) & CALL errore ('openfild3', 'file ' // TRIM(prefix) //'.dwf not found', 1) ! ! Here the sequential files ! ! The igk at a given k (and k+q if q!=0) ! iunigk = 24 CALL seqopn (iunigk, 'igk', 'unformatted', exst) ! ! a formatted file which contains the dynamical matrix in cartesian ! coordinates is opened in the current directory ! ! ... by the first node only, other nodes write on unit 6 (i.e. /dev/null) ! IF ( ionode ) THEN ! iudyn = 26 OPEN (unit=iudyn, file=fildyn, status='unknown', err=110, iostat=ios) 110 CALL errore ('openfild3', 'opening file'//fildyn, ABS (ios) ) REWIND (iudyn) ! ELSE ! iudyn = 6 ! END IF !cccccccccccccccccccccccccccccccccccccccccccccccccccccc ! ! Variation of the charge density with respect to a perturbation ! with a generic q ! iudrho = 25 iud0rho = 33 IF (lgamma) iud0rho = iudrho lrdrho = 2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x * nspin ! ! is opened only by the first task of each pool ! IF ( me_pool == root_pool ) THEN ! filint = TRIM(fildrho) !//".u" ! FIXME: workaround for filename mess tmp_dir_save=tmp_dir if ( lgamma) tmp_dir=TRIM(tmp_dir)//'_ph0/' ! CALL diropn (iudrho, filint, lrdrho, exst) IF(nlcc_any) CALL diropn (iudrho+1000, trim(filint)//"_cc", lrdrho, exst) ! tmp_dir=tmp_dir_save ! FIXME END ! ! Variation of the charge density with respect to a perturbation with q= ! Not needed if q=0 ! IF (.NOT.lgamma) THEN filint = TRIM(fild0rho) !//".u" CALL diropn (iud0rho, filint, lrdrho, exst) IF(nlcc_any) CALL diropn (iud0rho+1000, trim(filint)//"_cc", lrdrho, exst) ENDIF ! END IF ! ! If q=0, we need only one file with the variation of the wavefunctions ! iud0qwf = iudwf iudqwf = iudwf IF (.NOT.lgamma) THEN ! ! Open the file with the solution q=0 delta psi ! iud0qwf = 34 CALL diropn (iud0qwf, 'd0wf', lrdwf, exst) ! ! Open the file with the solution q=0 delta psi ! iudqwf = 35 CALL diropn (iudqwf, 'dqwf', lrdwf, exst) ENDIF ! ! The file with ! iupdqvp = 36 lrpdqvp = 2 * nbnd * nbnd CALL diropn (iupdqvp, 'pdp' , lrpdqvp, exst) ! ! The file with ! iupd0vp = iupdqvp IF (.NOT.lgamma) THEN iupd0vp = 37 CALL diropn (iupd0vp, 'p0p', lrpdqvp, exst) ENDIF IF (degauss.NE.0.d0) THEN ! ! The file with (only in the metallic case) ! iudpdvp_1 = 38 lrdpdvp = 2 * nbnd * nbnd CALL diropn (iudpdvp_1, 'pv1' , lrdpdvp, exst) ! ! The file with ! iudpdvp_2 = iudpdvp_1 iudpdvp_3 = iudpdvp_1 IF (.NOT.lgamma) THEN iudpdvp_2 = 39 CALL diropn (iudpdvp_2, 'pv2' , lrdpdvp, exst) ! ! The file with ! iudpdvp_3 = 40 CALL diropn (iudpdvp_3, 'pv3', lrdpdvp, exst) ENDIF ! ! The file containing the variation of the FermiEnergy ef_sh ! ! opened only by the first task of the first pool ! IF ( ionode ) THEN ! iuef = 41 CALL seqopn (iuef, 'efs', 'unformatted', exst) ! END IF ! ENDIF RETURN END SUBROUTINE openfild3 PHonon/D3/trntnsc_3.f900000644000175000017500000000416512341332530013044 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine trntnsc_3 (phi, at, bg, iflg) !----------------------------------------------------------------------- ! ! trasforms a COMPLEX third order tensor !(like the derivative of the dynamical matrix) ! from crystal to cartesian axis (iflg >= 1) or viceversa (iflg <= -1) ! USE kinds, only : DP implicit none integer :: iflg ! input: gives the versus of the trans. complex (DP) :: phi (3, 3, 3) ! inp/out: the matrix to transform real (DP) :: at (3, 3), bg (3, 3) ! input: the direct lattice vectors ! input: the reciprocal lattice integer :: i, j, k, l, m, n ! ! counters on polarizations ! complex (DP) :: wrk (3, 3, 3) ! a work array if (iflg.gt.0) then ! ! forward transformation (crystal to cartesian axis) ! call zcopy (27, phi, 1, wrk, 1) do m = 1, 3 do i = 1, 3 do j = 1, 3 phi (m, i, j) = (0.d0, 0.d0) do n = 1, 3 do k = 1, 3 do l = 1, 3 phi (m, i, j) = phi (m, i, j) + wrk (n, k, l) * bg (i, k) & * bg (j, l) * bg (m, n) enddo enddo enddo enddo enddo enddo else ! ! backward transformation (cartesian to crystal axis) ! do m = 1, 3 do i = 1, 3 do j = 1, 3 wrk (m, i, j) = (0.d0, 0.d0) do n = 1, 3 do k = 1, 3 do l = 1, 3 wrk (m, i, j) = wrk (m, i, j) + phi (n, k, l) * at (k, i) & * at (l, j) * at (n, m) enddo enddo enddo enddo enddo enddo call zcopy (27, wrk, 1, phi, 1) endif return end subroutine trntnsc_3 PHonon/D3/qstar_d3.f900000644000175000017500000000703412341332530012645 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine qstar_d3 (d3dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn, wrmode) !----------------------------------------------------------------------- ! USE kinds, only : DP implicit none ! ! input variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & nq, isq (48), imq, iudyn ! number of atoms in the unit cell ! number of symmetry operations ! the symmetry operations ! index of the inverse operations ! index of the rotated atom ! degeneracy of the star of q ! symmetry op. giving the rotated q ! index of -q in the star (0 if nont present) ! unit number complex (DP) :: d3dyn (3 * nat, 3 * nat, 3 * nat) ! the dynmatrix derivative real (DP) :: at (3, 3), bg (3, 3), rtau (3, 48, nat), sxq (3, 48) ! direct lattice vectors ! reciprocal lattice vectors ! position of rotated atoms for each sym.op. ! list of q in the star logical :: wrmode (3 * nat ) ! if .true. this mode is to be written ! ! local variables ! integer :: iq, nsq, isym, na, nb, nc, icar, jcar, kcar, i, j, k ! counters complex (DP), allocatable :: phi (:,:,:,:,:,:), phi2 (:,:,:,:,:,:) ! work space allocate (phi (3,3,3,nat,nat,nat)) allocate (phi2(3,3,3,nat,nat,nat)) ! ! Sets number of symmetry operations giving each q in the list ! nsq = nsym / nq if (nsq * nq /= nsym) call errore ('qstar_d3', 'wrong degeneracy', 1) ! ! Writes dyn.mat d3dyn(3*nat,3*nat,3*nat) ! on the 6-index array phi(3,3,3,nat,nat,nat) ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icar = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcar = j - 3 * (nb - 1) do k = 1, 3 * nat nc = (k - 1) / 3 + 1 kcar = k - 3 * (nc - 1) phi (icar, jcar, kcar, na, nb, nc) = d3dyn (i, j, k) enddo enddo enddo ! ! Goes to crystal coordinates ! do na = 1, nat do nb = 1, nat do nc = 1, nat call trntnsc_3 (phi (1, 1, 1, na, nb, nc), at, bg, - 1) enddo enddo enddo ! ! For each q of the star rotates phi with the appropriate sym.op. -> phi ! do iq = 1, nq phi2 (:,:,:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsym if (isq (isym) == iq) then call rotate_and_add_d3 (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq (1, iq) ) endif enddo phi2 = phi2 / DBLE (nsq) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat do nc = 1, nat call trntnsc_3 (phi2 (1, 1, 1, na, nb, nc), at, bg, + 1) enddo enddo enddo ! ! Writes the dynamical matrix in cartesian coordinates on file ! call write_d3dyn (sxq (1, iq), phi2, nat, iudyn, wrmode) if (imq == 0) then ! ! if -q is not in the star recovers its matrix by time reversal ! phi2 (:,:,:,:,:,:) = CONJG(phi2 (:,:,:,:,:,:) ) ! ! and writes it (changing temporarily sign to q) ! sxq (:, iq) = - sxq (:, iq) call write_d3dyn (sxq (1, iq), phi2, nat, iudyn, wrmode) sxq (:, iq) = - sxq (:, iq) endif enddo deallocate (phi) deallocate (phi2) return end subroutine qstar_d3 PHonon/D3/set_sym_irr.f900000644000175000017500000001717212341332530013470 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- SUBROUTINE set_sym_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) !--------------------------------------------------------------------- ! ! This subroutine computes a basis for all the irreducible ! representations of the small group of q, which are contained ! in the representation which has as basis the displacement vectors. ! This is achieved by building a random hermitean matrix, ! symmetrizing it and diagonalizing the result. The eigenvectors ! give a basis for the irreducible representations of the ! small group of q. ! ! Furthermore it computes: ! 1) the small group of q ! 2) the possible G vectors associated to every symmetry operation ! 3) the matrices which represent the small group of q on the ! pattern basis. ! ! Original routine was from C. Bungaro. ! Revised Oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm, mpime, root ! IMPLICIT NONE ! ! first the dummy variables ! INTEGER :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, npertx ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa REAL(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] COMPLEX(DP) :: u (3 * nat, 3 * nat), & t (npertx, npertx, 48, 3 * nat), & tmq (npertx, npertx, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G LOGICAL :: minus_q ! output: if true one symmetry send q - ! INTEGER :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna ! counter on atoms ! counter on atoms ! counter on modes ! counter on modes ! counter on perturbations ! counter on perturbations ! total number of symmetries ! auxiliry variable for mode counting ! counter on irreducible representation ! counter on polarizations ! counter on polarizations ! counter on symmetries ! counter on rotations ! the rotated atom REAL(DP) :: eigen (3 * nat), modul, arg ! the eigenvalues of dynamical ma ! the modulus of the mode ! the argument of the phase COMPLEX(DP) :: wdyn (3, 3, nat, nat), phi (3 * nat, 3 * nat), & wrk_u (3, nat), wrk_ru (3, nat), fase ! the dynamical matrix ! the bi-dimensional dynamical ma ! one pattern ! the rotated of one pattern ! the phase factor LOGICAL :: lgamma ! if true gamma point IF ( mpime == root ) THEN ! ! Allocate the necessary quantities ! lgamma = (xq(1).EQ.0.d0 .AND. xq(2).EQ.0.d0 .AND. xq(3).EQ.0.d0) ! ! find the small group of q ! CALL smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:,:,:,:) = (0.d0, 0.d0) tmq(:,:,:) = (0.d0, 0.d0) IF (minus_q) THEN nsymtot = nsymq + 1 ELSE nsymtot = nsymq ENDIF DO isymq = 1, nsymtot IF (isymq.LE.nsymq) THEN irot = irgq (isymq) ELSE irot = irotmq ENDIF imode0 = 0 DO irr = 1, nirr DO ipert = 1, npert (irr) imode = imode0 + ipert DO na = 1, nat DO ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) ENDDO ENDDO ! ! transform this pattern to crystal basis ! DO na = 1, nat CALL trnvecc (wrk_u (1, na), at, bg, - 1) ENDDO ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) DO na = 1, nat sna = irt (irot, na) arg = 0.d0 DO ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) ENDDO arg = arg * tpi IF (isymq.EQ.nsymtot.AND.minus_q) THEN fase = CMPLX(COS (arg), SIN (arg) ,kind=DP) ELSE fase = CMPLX(COS (arg), - SIN (arg) ,kind=DP) ENDIF DO ipol = 1, 3 DO jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase ENDDO ENDDO ENDDO ! ! Transform back the rotated pattern ! DO na = 1, nat CALL trnvecc (wrk_ru (1, na), at, bg, 1) ENDDO ! ! Computes the symmetry matrices on the basis of the pattern ! DO jpert = 1, npert (irr) imode = imode0 + jpert DO na = 1, nat DO ipol = 1, 3 jmode = ipol + (na - 1) * 3 IF (isymq.EQ.nsymtot.AND.minus_q) THEN tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG (u ( & jmode, imode) * wrk_ru (ipol, na) ) ELSE t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG (u (jmode, imode) ) * wrk_ru (ipol, na) ENDIF ENDDO ENDDO ENDDO ENDDO imode0 = imode0 + npert (irr) ENDDO ENDDO ! ! Note: the following lines are for testing purposes ! ! nirr = 1 ! npert(1)=1 ! do na=1,3*nat/2 ! u(na,1)=(0.d0,0.d0) ! u(na+3*nat/2,1)=(0.d0,0.d0) ! enddo ! u(1,1)=(-1.d0,0.d0) ! WRITE( stdout,'(" Setting mode for testing ")') ! do na=1,3*nat ! WRITE( stdout,*) u(na,1) ! enddo ! nsymq=1 ! minus_q=.false. ! ! parallel stuff: first node broadcasts everything to all nodes ! END IF CALL mp_bcast (gi, root, world_comm) CALL mp_bcast (gimq, root, world_comm) CALL mp_bcast (t, root, world_comm) CALL mp_bcast (tmq, root, world_comm) CALL mp_bcast (u, root, world_comm) CALL mp_bcast (nsymq, root, world_comm) CALL mp_bcast (npert, root, world_comm) CALL mp_bcast (nirr, root, world_comm) CALL mp_bcast (irotmq, root, world_comm) CALL mp_bcast (irgq, root, world_comm) CALL mp_bcast (minus_q, root, world_comm) RETURN END SUBROUTINE set_sym_irr PHonon/D3/d3_recover.f900000644000175000017500000000302312341332530013152 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_recover (ilab, isw) !----------------------------------------------------------------------- ! ! isw = +1 Writes d3dyn in a file for possible recover ! isw = -1 Starts a recover run ! USE pwcom USE phcom USE d3com USE io_global, ONLY : ionode USE mp, ONLY: mp_bcast USE mp_world, ONLY: world_comm USE io_files, ONLY : seqopn ! IMPLICIT NONE ! INTEGER :: ilab, isw INTEGER :: root = 0 LOGICAL :: exst iunrec = 98 IF (isw.EQ.1) THEN ! IF ( .NOT. ionode ) RETURN CALL seqopn (iunrec, 'recv_d3', 'unformatted', exst) IF (ilab.LE.4) THEN WRITE (iunrec) ilab ELSE WRITE (iunrec) ilab, d3dyn ENDIF CLOSE (unit = iunrec, status = 'keep') ELSEIF (isw.EQ. - 1) THEN ! IF ( ionode ) THEN ! CALL seqopn (iunrec, 'recv_d3', 'unformatted', exst) READ (iunrec) ilab IF (ilab.GE.5) THEN REWIND (iunrec) READ (iunrec) ilab, d3dyn ENDIF ! CLOSE (unit = iunrec, status = 'keep') ! END IF ! CALL mp_bcast (d3dyn, root, world_comm) CALL mp_bcast (ilab, root, world_comm) ! ENDIF RETURN END SUBROUTINE d3_recover PHonon/D3/d3_summary.f900000644000175000017500000002740112341332530013210 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d3_summary !----------------------------------------------------------------------- ! ! This routine writes on output the quantities which have been read ! from the punch file, and the quantities computed in the d3_setup ! file. ! ! if iverbosity = 0 only a partial summary is done. ! USE kinds, only : DP USE constants, ONLY : amu_ry USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, tau, amass USE run_info, ONLY : title USE io_global, ONLY : stdout USE symm_base, ONLY : s, sr, sname, ftau USE control_flags, ONLY : iverbosity USE fft_base, ONLY : dffts, dfftp use pwcom use phcom use d3com ! implicit none integer :: i, l, nt, mu, nu, ipol, apol, na, isymq, isym, nsymtot, & ik, ib, irr, imode0, iaux ! generic counter ! counter on angular momenta ! counter on atomic types ! counter on modes ! counter on modes ! counter on polarizations ! counter on polarizations ! counter on atoms ! counter on symmetries ! counter on symmetries ! counter on symmetries ! counter on k points ! counter on beta functions ! counter on irreducible representation ! the first mode real (DP) :: ft1, ft2, ft3, xkg (3) ! fractionary translation ! k point in crystal coordinates WRITE( stdout, 100) title, ibrav, alat, omega, nat, ntyp, & ecutwfc, ecutwfc * dual 100 format (/,5x,a75,/,/, & & 'bravais-lattice index = ',i12,/,5x, & & 'lattice parameter (a_0) = ',f12.4,' a.u.',/,5x, & & 'unit-cell volume = ',f12.4,' (a.u.)^3',/,5x, & & 'number of atoms/cell = ',i12,/,5x, & & 'number of atomic types = ',i12,/,5x, & & 'kinetic-energy cut-off = ',f12.4,' Ry',/,5x, & & 'charge density cut-off = ',f12.4,' Ry',/,5x,/) ! ! and here more detailed information. Description of the unit cell ! WRITE( stdout, '(2(3x,3(2x,"celldm(",i1,")=",f11.5),/))') (i, & celldm (i) , i = 1, 6) WRITE( stdout, '(5x, & & "crystal axes: (cart. coord. in units of a_0)",/, & & 3(15x,"a(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (at (ipol, apol) , ipol = 1, 3) , apol = 1, 3) WRITE( stdout, '(5x, & &"reciprocal axes: (cart. coord. in units 2 pi/a_0)",/, & & 3(15x,"b(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3) ! ! description of the atoms inside the unit cell ! WRITE( stdout, '(/, 5x,"Atoms inside the unit cell: ")') WRITE( stdout, '(/,3x,"Cartesian axes")') WRITE( stdout, '(/,5x,"site n. atom mass ", & & " positions (a_0 units)")') WRITE( stdout, '(7x,i2,5x,a6,f8.4," tau(",i2, ") = (",3f11.5," )")') & (na, atm (ityp (na) ) , amass (ityp (na) ) / amu_ry, na, & (tau (ipol, na ) , ipol = 1, 3) , na = 1, nat) WRITE( stdout, '(/,5x,"Computing dynamical matrix for ")') WRITE( stdout, '(20x,"q = (",3f11.5," )")') (xq (ipol) , ipol = 1, 3) if (q0mode_todo (1) .le.0) then WRITE( stdout, '(/,5x,"Computing all the modes ")') else WRITE( stdout, '(/,5x,"Computing only selected modes: ")') do i = 1, 3 * nat if (q0mode (i) ) WRITE( stdout, '(5x,"Mode to be computed: ",i5)') i enddo endif ! ! description of symmetries ! WRITE( stdout, * ) if (nsymg0.le.1) then WRITE( stdout, '(5x,"No symmetry! for q=0 ")') else WRITE( stdout, '(5x,i2," + 1 = ",i2," q=0 Sym.Ops. ",/)') & nsymg0, nsymg0 + 1 endif if (.not.lgamma) then WRITE( stdout, * ) if (nsymq.le.1.and..not.minus_q) then WRITE( stdout, '(5x,"No symmetry!")') else if (minus_q) then WRITE( stdout, '(5x,i2," Sym.Ops. (with q -> -q+G )",/)') & nsymq + 1 else WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') & nsymq endif endif endif if (iverbosity.eq.1) then WRITE( stdout, '(36x,"s",24x,"frac. trans.")') if (minus_q) then iaux = 0 else iaux = 1 endif do isymq = iaux, nsymg0 if (isymq.eq.0) then isym = irotmq WRITE( stdout, '(/,5x,"This transformation sends q -> -q+G")') else ! ! It seems to me variable irgq is useless ! ! isym = irgq(isymq) isym = isymq endif if (isymq.eq.nsymq + 1) then WRITE( stdout, '(//,5x,& &"In the following are listed symmetries of the crystal")') WRITE( stdout, '(5x,"not belonging to the small group of q")') endif WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isymq, sname (isym) if (ftau (1, isym) .ne.0.or.ftau (2, isym) .ne.0.or.ftau (3, & isym) .ne.0) then ft1 = at (1, 1) * ftau (1, isym) / dfftp%nr1 + at (1, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (1, 3) * ftau (3, isym) / dfftp%nr3 ft2 = at (2, 1) * ftau (1, isym) / dfftp%nr1 + at (2, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (2, 3) * ftau (3, isym) / dfftp%nr3 ft3 = at (3, 1) * ftau (1, isym) / dfftp%nr1 + at (3, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (3, 3) * ftau (3, isym) / dfftp%nr3 WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & &" ) f =( ",f10.7," )")') isymq, (s (1, ipol, isym),& ipol = 1, 3) , DBLE (ftau (1, isym) ) / DBLE (dfftp%nr1) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )")') & (s (2, ipol, & &isym) , ipol = 1, 3) , DBLE (ftau (2, isym) ) / DBLE (dfftp%nr2) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )"/)') (s (3, ipol, & & isym) , ipol = 1, 3) , DBLE (ftau (3, isym) ) / DBLE (dfftp%nr3) WRITE( stdout,'(1x,"cart.",3x,"s(",i2,") = (",3f11.7, & & " ) f =( ", f10.7," )")') & isymq, (sr (1,ipol,isym), ipol=1,3), ft1 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') & (sr (2,ipol,isym) , ipol = 1, 3) , ft2 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)')& (sr (3,ipol,isym) , ipol = 1, 3) , ft3 else WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), " )")') & isymq, (s (1, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )")') & (s (2, ipol, isym), ipol = 1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') & (s (3, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(1x,"cart.",3x,"s(",i2,") = (",3f11.7, " )")') & isymq, (sr (1, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )")') & (sr (2, ipol, isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )"/)') & (sr (3, ipol, isym) , ipol = 1, 3) endif enddo endif ! ! Description of the reciprocal lattice vectors ! WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," FFT grid: (",i3, & & ",",i3,",",i3,")")') gcutm, ngm, dfftp%nr1, dfftp%nr2, dfftp%nr3 if (doublegrid) WRITE( stdout, '(5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," smooth grid: (",i3, & & ",",i3,",",i3,")")') gcutms, ngms, & &dffts%nr1, dffts%nr2, dffts%nr3 if (degauss.eq.0.d0) then WRITE( stdout, '(5x,"number of k points=",i5)') nkstot else WRITE( stdout, '(5x,"number of k points=",i5, & & " gaussian broad. (Ry)=",f8.4,5x, & & "ngauss = ",i3)') nkstot, degauss, ngauss endif WRITE( stdout, '(23x,"cart. coord. in units 2pi/a_0")') do ik = 1, nkstot WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, & (xk (ipol, ik) , ipol = 1, 3) , wk (ik) enddo if (iverbosity.eq.1) then WRITE( stdout, '(/23x,"cryst. coord.")') do ik = 1, nkstot do ipol = 1, 3 ! xkg are the compone xkg (ipol) = at (1, ipol) * xk (1, ik) + at (2, ipol) * xk (2, & ik) + at (3, ipol) * xk (3, ik) ! of xk in the crysta ! rec. lattice basis enddo WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') & ik, (xkg (ipol) , ipol = 1, 3) , wk (ik) enddo endif ! CALL print_ps_info ( ) ! ! Representation for q=0 ! if (.not.lgamma) then WRITE( stdout, '(//5x,"Atomic displacements (q=0 Repr):")') WRITE( stdout, '(5x,"There are ",i5, & & " irreducible representations")') nirrg0 imode0 = 0 do irr = 1, nirrg0 WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - To be done")') irr, npertg0 (irr) if (iverbosity.eq.1) then WRITE( stdout, '(5x,"Phonon polarizations are as follows:",/)') if (npertg0 (irr) .eq.1) then WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1 WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (ug0 (mu, nu) , nu = & & imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, 3 * nat) elseif (npertg0 (irr) .eq.2) then WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, & imode0 + 2 WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (ug0 (mu, nu),& nu = imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, 3 * nat) else WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, & imode0 + 2, imode0 + 3 WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (ug0 (mu, & nu) , nu = imode0 + 1, imode0 + npertg0 (irr) ) , mu = 1, & 3 * nat) endif imode0 = imode0 + npertg0 (irr) endif enddo endif ! ! Representation for a generic q ! WRITE( stdout, '(//5x,"Atomic displacements:")') WRITE( stdout, '(5x,"There are ",i5," irreducible representations") & &') nirr imode0 = 0 do irr = 1, nirr WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - To be done")') irr, npert (irr) if (iverbosity.eq.1) then WRITE( stdout, '(5x,"Phonon polarizations are as follows:",/)') if (npert (irr) .eq.1) then WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1 WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (u (mu, nu) , nu = & imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) elseif (npert (irr) .eq.2) then WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, & imode0 + 2 WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) else WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, imode0 & + 2, imode0 + 3 WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) endif imode0 = imode0 + npert (irr) endif enddo WRITE( stdout, '(/20x,"** Complex Version **")') ! CALL flush_unit( stdout ) ! return end subroutine d3_summary PHonon/D3/Makefile0000644000175000017500000000312212341332530012237 0ustar mbamba# Makefile for 3rd derivative calculations - D3 include ../../make.sys # location of needed modules and included files (if any) MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG)../../PHonon/PH $(MOD_FLAG). IFLAGS= LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a D3OBJS = \ allocate_d3.o \ allocate_pert_d3.o \ bcast_d3_input.o \ ch_psi_all2.o \ close_open.o \ d0rhod2v.o \ d2mxc.o \ d3_exc.o \ d3_init.o \ d3_readin.o \ d3_recover.o \ d3_setup.o \ d3_summary.o \ d3_symdyn.o \ d3_symdynph.o \ d3_valence.o \ d3com.o \ d3dyn_cc.o \ d3ionq.o \ d3matrix.o \ d3toten.o \ d3vrho.o \ davcio_drho2.o \ dpsi_corr.o \ dpsidpsidv.o \ dpsidvdpsi.o \ dqrhod2v.o \ drho_cc.o \ drho_drc.o \ drhod2v.o \ dvdpsi.o \ dvscf.o \ gen_dpdvp.o \ gen_dwfc.o \ incdrhoscf2.o \ openfild3.o \ print_clock_d3.o \ psymd0rho.o \ qstar_d3.o \ read_ef.o \ rotate_and_add_d3.o \ set_d3irr.o \ set_efsh.o \ set_sym_irr.o \ solve_linter_d3.o \ stop_d3.o \ sym_def1.o \ symd0rho.o \ trntnsc_3.o \ w_1gauss.o \ write_aux.o \ write_d3dyn.o \ write_igk.o \ writed3dyn_5.o PHOBJS = ../../PHonon/PH/libph.a PWOBJS = ../../PW/src/libpw.a QEMODS = ../../Modules/libqemod.a all : tldeps d3.x d3.x : $(D3OBJS) $(PHOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o d3.x $(D3OBJS) \ $(PHOBJS) $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/D3/d3.x . ) tldeps : ( cd .. ; $(MAKE) phonon || exit 1 ) clean : - /bin/rm -f d3.x *.o *~ *.F90 *.d *.i *.mod *.L - /bin/rm -f ../../bin/d3.x include make.depend PHonon/D3/d3_setup.f900000644000175000017500000002702112341332530012651 0ustar mbamba! ! Copyright (C) 2001-2008 Quantm-ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE d3_setup() !----------------------------------------------------------------------- ! ! This subroutine prepares several variables which are needed in the ! d3toten program: ! 1) computes the total local potential (external+scf) on the smoot ! grid to be used in h_psi and similia ! 2) computes dmuxc 3.1) with GC if needed ! 3) for metals sets the occupated bands ! 4) computes alpha_pv ! 5.1) computes the variables needed to pass to the pattern representat ! of the small group of q ! u the patterns ! t the matrices of the small group of q on the pattern basis ! tmq the matrix of the symmetry which sends q -> -q + G ! gi the G associated to each symmetry operation ! gimq the G of the q -> -q+G symmetry ! irgq the small group indices ! nsymq the order of the small group of q ! irotmq the index of the q->-q+G symmetry ! nirr the number of irreducible representation ! npert the dimension of each irreducible representation ! nmodes the number of modes ! minus_q true if there is a symmetry sending q -> -q+G ! 5.2) computes the variables needed to pass to the pattern representat ! of the group of the crystal ! ug0 the patterns ! tg0 the matrices of the group on the pattern basis ! nsymg0 the order of the group of the crystal ! nirrg0 the number of irreducible representation ! npertg0 the dimension of each irreducible representation ! 6) set the variables needed to deal with nlcc ! 7) set the variables needed to distribute one loop between pools ! 8) set the variables needed to calculate only selected q=0 modes ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE io_global, ONLY : stdout, ionode, ionode_id USE io_files, ONLY : tmp_dir USE kinds, ONLY : DP USE pwcom USE fft_base, ONLY : dfftp USE scf, only : rho, rho_core, v, vltot, vrs, kedtau USE symm_base, ONLY : nrot, nsym, s, ftau, irt, invs, inverse_s, & s_axis_to_cart, find_sym, copy_sym, s_axis_to_cart USE uspp_param, ONLY : upf USE control_flags, ONLY : iverbosity, modenum USE constants, ONLY : degspin USE phcom USE d3com, ONLY : q0mode, wrmode, nsymg0, npertg0, nirrg0, & npert_i, npert_f, q0mode_todo, allmodes, ug0, & fild0rho USE mp_global, ONLY : npool, my_pool_id, inter_pool_comm, intra_image_comm USE mp, ONLY : mp_max, mp_min, mp_bcast USE funct, ONLY : dmxc, dmxc_spin ! IMPLICIT NONE ! REAL (DP) :: rhotot, rhoup, rhodw, TARGET, small, fac, xmax, emin, & emax, wrk, xqck(3) ! total charge ! total up charge ! total down charge ! auxiliary variables used ! to set nbnd_occ in the metallic case ! minimum band energy ! maximum band energy ! working array INTEGER :: ir, isym, jsym, iinv, irot, jrot, ik, & ibnd, ipol, mu, nu, imode0, irr, ipert, nt, ii, nu_i ! counters LOGICAL :: sym (48), magnetic_sym ! the symmetry operations REAL (DP) :: mdum(3) CHARACTER(LEN=256) :: tmp_dir_save #ifdef __MPI INTEGER :: nlength_w, nlength (npool), nresto #endif CALL start_clock ('d3_setup') ! ! 1) Computes the total local potential (external+scf) on the smoot grid ! CALL set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) ! ! 2) Computes the derivative of the xc potential ! dmuxc (:,:,:) = 0.d0 IF (lsda) THEN DO ir = 1, dfftp%nnr rhoup = rho%of_r (ir, 1) + 0.5d0 * rho_core (ir) rhodw = rho%of_r (ir, 2) + 0.5d0 * rho_core (ir) CALL dmxc_spin (rhoup, rhodw, dmuxc (ir, 1, 1), & dmuxc (ir, 2, 1), dmuxc (ir, 1, 2), dmuxc (ir, 2, 2) ) ENDDO ELSE DO ir = 1, dfftp%nnr rhotot = rho%of_r (ir, nspin) + rho_core (ir) IF (rhotot > 1.d-30) dmuxc (ir, 1, 1) = dmxc (rhotot) IF (rhotot < - 1.d-30) dmuxc (ir, 1, 1) = - dmxc ( - rhotot) ENDDO ENDIF ! ! 3) Computes the number of occupated bands for each k point ! IF (degauss /= 0.d0) THEN ! ! discard conduction bands such that w0gauss(x,n) < small ! ! hint: ! small = 1.0333492677046d-2 ! corresponds to 2 gaussian sigma ! small = 6.9626525973374d-5 ! corresponds to 3 gaussian sigma ! small = 6.3491173359333d-8 ! corresponds to 4 gaussian sigma ! small = 6.9626525973374d-5 ! ! - limit appropriated for gaussian broadening (used for all ngauss) ! xmax = SQRT ( - LOG (SQRT (pi) * small) ) ! ! - limit appropriated for Fermi-Dirac ! IF (ngauss == - 99) THEN fac = 1.d0 / SQRT (small) xmax = 2.d0 * LOG (0.5d0 * (fac + SQRT (fac * fac - 4.0d0) ) ) ENDIF TARGET = ef + xmax * degauss DO ik = 1, nks DO ibnd = 1, nbnd IF (et (ibnd, ik) < TARGET) nbnd_occ (ik) = ibnd ENDDO IF (nbnd_occ (ik) == nbnd) & WRITE( stdout, '(5x,/,"Possibly too few bands at point ", & & i4,3f10.5)') ik, (xk (ipol, ik) , ipol = 1, 3) ENDDO ELSE IF (lsda) CALL infomsg ('d3_setup', 'occupation numbers probably wrong') DO ik = 1, nks nbnd_occ (ik) = NINT (nelec) / degspin ENDDO ENDIF ! ! 4) Computes alpha_pv ! emin = et (1, 1) DO ik = 1, nks DO ibnd = 1, nbnd emin = MIN (emin, et (ibnd, ik) ) ENDDO ENDDO ! find the minimum across pools CALL mp_min( emin, inter_pool_comm ) emax = et (1, 1) DO ik = 1, nks DO ibnd = 1, nbnd emax = MAX (emax, et (ibnd, ik) ) ENDDO ENDDO ! find the maximum across pools CALL mp_max( emax, inter_pool_comm ) alpha_pv = 2.d0 * (emax - emin) ! avoid zero value for alpha_pv alpha_pv = MAX (alpha_pv, 1.0d-2) ! ! 5) set all the variables needed to use the pattern representation ! ! 5.0) Computes the inverse of each matrix ! ! TEMP TEMP TEMP TEMP: this should not be needed any longer ! modenum = 0 magnetic_sym = .false. CALL find_sym ( nat, tau, ityp, dfftp%nr1, dfftp%nr2, dfftp%nr3, & magnetic_sym, mdum ) sym(:) =.false. sym(1:nsym)=.true. ! ! Here we re-order all rotations in such a way that true sym.ops. ! are the first nsymq; rotations that are not sym.ops. follow ! call smallg_q (xq, modenum, at, bg, nsym, s, ftau, sym, minus_q) nsymq = copy_sym ( nsym, sym ) ! nsymg0 = nsym CALL inverse_s ( ) CALL s_axis_to_cart ( ) nsym = nsymq ! ! the first nsymq matrices are symmetries of the small group of q ! ! 5.1) Finds the variables needeed for the pattern representation ! of the small group of q ! sym(1:nsymg0)=.true. CALL sgam_ph (at, bg, nsymg0, s, irt, tau, rtau, nat, sym) nmodes = 3 * nat ! if minus_q=.t. set_irr will search for ! Sq=-q+G symmetry. On output minus_q=.t. ! if such a symmetry has been found minus_q = (modenum .eq. 0) ! ! BEWARE: In set_irr, smallgq is called ! ! FIXME: workaround for filename mess - needed to find where ! the patterns are tmp_dir_save=tmp_dir if ( lgamma ) tmp_dir=TRIM(tmp_dir)//'_ph0/' ! FIXME END IF (modenum .ne. 0) THEN npertx=1 CALL allocate_pert_d3() CALL set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity, modenum) ELSE IF(ionode) CALL io_pattern ( nat, fildrho, nirr, npert, u, xqck, tmp_dir, -1 ) call mp_bcast(u, ionode_id, intra_image_comm) call mp_bcast(nirr, ionode_id, intra_image_comm) call mp_bcast(npert, ionode_id, intra_image_comm) call mp_bcast(xqck, ionode_id, intra_image_comm) IF(SUM(ABS(xqck(:)-xq(:))) > 1.d-4) CALL errore('d3_setup', 'Wrong drho for q', 1) npertx = 0 DO irr = 1, nirr npertx = max (npertx, npert (irr) ) ENDDO IF (.not.lgamma) THEN IF(ionode) call io_pattern ( nat, fild0rho, nirrg0, npertg0, ug0, xqck, tmp_dir, -1 ) call mp_bcast(ug0, ionode_id, intra_image_comm) call mp_bcast(nirrg0, ionode_id, intra_image_comm) call mp_bcast(npertg0, ionode_id, intra_image_comm) call mp_bcast(xqck, ionode_id, intra_image_comm) IF(SUM(ABS(xqck(:))) > 1.d-4) CALL errore('d3_setup', 'Wrong drho for Gamma', 2) DO irr = 1, nirrg0 npertx = max (npertx, npertg0 (irr) ) ENDDO ENDIF CALL allocate_pert_d3() CALL set_sym_irr (nat, at, bg, xq, s, invs, nsym, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) ENDIF IF ( lgamma ) THEN ! nksq = nks ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = ik ikqs(ik) = ik ENDDO ! ELSE ! nksq = nks / 2 ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = 2 * ik - 1 ikqs(ik) = 2 * ik ENDDO ! END IF ! ! 5.2) Finds the variables needeed for the pattern representation ! of the small group of the crystal ! IF (lgamma) THEN nirrg0 = nirr ELSE ! ! Calculates the variables need for the pattern representation ! for the q=0 symmetries ! CALL set_d3irr ( ) ! ENDIF ! ! FIXME: workaround for filename mess - needed to find where ! the patterns are tmp_dir=tmp_dir_save ! FIXME END npertx = 0 do irr = 1, nirr npertx = max (npertx, npert (irr) ) enddo do irr = 1, nirrg0 npertx = max (npertx, npertg0 (irr) ) enddo ! ! 6) Set non linear core correction stuff ! nlcc_any = ANY ( upf(1:ntyp)%nlcc ) ! IF (nlcc_any) ALLOCATE (drc( ngm, ntyp)) ! ! 7) Sets up variables needed to distribute one loop between pools ! npert_i = 1 npert_f = 3 * nat #ifdef __MPI nlength_w = (3 * nat) / npool nresto = 3 * nat - nlength_w * npool DO ii = 1, npool IF (ii <= nresto) THEN nlength (ii) = nlength_w + 1 ELSE nlength (ii) = nlength_w ENDIF ENDDO npert_i = 1 DO ii = 1, my_pool_id npert_i = npert_i + nlength (ii) ENDDO npert_f = npert_i - 1 + nlength (my_pool_id+1) #endif ! ! 8) Sets up variables needed to calculate only selected ! modes at q=0 --the first index of the third order matrix-- ! IF (q0mode_todo (1) <= 0) THEN DO ii = 1, 3 * nat q0mode (ii) = .TRUE. ENDDO ELSE DO ii = 1, 3 * nat q0mode (ii) = .FALSE. ENDDO ii = 1 DO WHILE (q0mode_todo (ii) > 0) q0mode (q0mode_todo (ii) ) = .TRUE. ii = ii + 1 ENDDO ENDIF ! ! if you want to compute all the modes; and lgamma=.true. ! the calculation can be simplyfied, in this case allmodes ! is set .true. ! allmodes = lgamma .AND. (q0mode_todo (1) <= 0) ! ! Sets up variables needed to write only selected ! modes at q=0 --the first index of the third order matrix-- ! DO ii = 1, 3 * nat wrk = 0.d0 DO nu_i = 1, 3 * nat IF (q0mode (nu_i) ) THEN wrk = wrk + ug0 (ii, nu_i) * CONJG (ug0 (ii, nu_i) ) ENDIF ENDDO wrmode (ii) = .FALSE. IF (wrk > 1.d-8) wrmode (ii) = .TRUE. ENDDO CALL stop_clock ('d3_setup') RETURN END SUBROUTINE d3_setup PHonon/D3/gen_dwfc.f900000644000175000017500000000415212341332530012677 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE gen_dwfc (isw_sl) !----------------------------------------------------------------------- ! ! Calculates and writes | d/du(0) psi(k+q) > ! ! Several cases are possible: ! isw_sl = 1 : it calculates | d/du(q) psi_k > ! isw_sl = 2 : it calculates | d/du(0) psi_k+q > ! isw_sl = 3,4 : it calculates | d/du(0) psi_k > ! USE io_global, ONLY : stdout, ionode USE pwcom USE phcom USE d3com ! IMPLICIT NONE ! INTEGER isw_sl, nirr_x, irr, irr1, imode0 ! switch ! the number of irreducible representation ! counter on the representations ! counter on the representations ! counter on the modes INTEGER, POINTER :: npert_x (:) ! the number of perturbations per IR IF (isw_sl.EQ.1) THEN nirr_x = nirr npert_x => npert ELSE nirr_x = nirrg0 npert_x => npertg0 ENDIF ! ! For each irreducible representation we compute the change ! of the wavefunctions ! DO irr = 1, nirr_x imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npert_x (irr1) ENDDO IF (npert_x (irr) .EQ.1) THEN WRITE( stdout, '(//,5x,"Representation #", i3, & & " mode # ",i3)') irr, imode0 + 1 ELSE WRITE( stdout, '(//,5x,"Representation #", i3, & & " modes # ",3i3)') irr, (imode0 + irr1, irr1 = & & 1, npert_x (irr) ) ENDIF CALL solve_linter_d3 (irr, imode0, npert_x (irr), isw_sl) ENDDO ! ! Writes FermiEnergy shift on a file ! IF ( ionode ) THEN ! IF (isw_sl.EQ.3.AND.degauss.NE.0.d0) THEN REWIND (unit = iuef) WRITE (iuef) ef_sh ENDIF ! END IF ! ! closes and opens some units --useful in case of interrupted run-- ! CALL close_open (isw_sl) RETURN END SUBROUTINE gen_dwfc PHonon/D3/make.depend0000644000175000017500000003173212341332530012705 0ustar mbambaallocate_d3.o : ../../Modules/ions_base.o allocate_d3.o : ../../Modules/uspp.o allocate_d3.o : ../../PHonon/PH/phcom.o allocate_d3.o : ../../PW/src/pwcom.o allocate_d3.o : d3com.o allocate_pert_d3.o : ../../Modules/ions_base.o allocate_pert_d3.o : ../../Modules/kind.o allocate_pert_d3.o : ../../PHonon/PH/phcom.o allocate_pert_d3.o : d3com.o bcast_d3_input.o : ../../Modules/control_flags.o bcast_d3_input.o : ../../Modules/io_files.o bcast_d3_input.o : ../../Modules/ions_base.o bcast_d3_input.o : ../../Modules/mp.o bcast_d3_input.o : ../../Modules/mp_world.o bcast_d3_input.o : ../../Modules/run_info.o bcast_d3_input.o : ../../PHonon/PH/phcom.o bcast_d3_input.o : ../../PW/src/pwcom.o bcast_d3_input.o : d3com.o ch_psi_all2.o : ../../Modules/becmod.o ch_psi_all2.o : ../../Modules/kind.o ch_psi_all2.o : ../../Modules/mp.o ch_psi_all2.o : ../../Modules/mp_global.o ch_psi_all2.o : ../../Modules/uspp.o ch_psi_all2.o : ../../PHonon/PH/phcom.o ch_psi_all2.o : ../../PW/src/pwcom.o close_open.o : ../../Modules/io_files.o close_open.o : ../../Modules/io_global.o close_open.o : ../../PHonon/PH/phcom.o close_open.o : ../../PW/src/pwcom.o close_open.o : d3com.o d0rhod2v.o : ../../Modules/fft_base.o d0rhod2v.o : ../../Modules/fft_interfaces.o d0rhod2v.o : ../../Modules/io_files.o d0rhod2v.o : ../../Modules/io_global.o d0rhod2v.o : ../../Modules/ions_base.o d0rhod2v.o : ../../Modules/kind.o d0rhod2v.o : ../../Modules/mp.o d0rhod2v.o : ../../Modules/mp_global.o d0rhod2v.o : ../../Modules/uspp.o d0rhod2v.o : ../../Modules/wavefunctions.o d0rhod2v.o : ../../PHonon/PH/phcom.o d0rhod2v.o : ../../PW/src/pwcom.o d0rhod2v.o : d3com.o d2mxc.o : ../../Modules/constants.o d2mxc.o : ../../Modules/kind.o d3_exc.o : ../../Modules/fft_base.o d3_exc.o : ../../Modules/io_global.o d3_exc.o : ../../Modules/ions_base.o d3_exc.o : ../../Modules/kind.o d3_exc.o : ../../Modules/mp.o d3_exc.o : ../../Modules/mp_global.o d3_exc.o : ../../PHonon/PH/phcom.o d3_exc.o : ../../PW/src/pwcom.o d3_exc.o : ../../PW/src/scf_mod.o d3_exc.o : d3com.o d3_init.o : ../../Modules/atom.o d3_init.o : ../../Modules/fft_base.o d3_init.o : ../../Modules/ions_base.o d3_init.o : ../../Modules/mp.o d3_init.o : ../../Modules/mp_world.o d3_init.o : ../../Modules/uspp.o d3_init.o : ../../PHonon/PH/phcom.o d3_init.o : ../../PW/src/pwcom.o d3_init.o : ../../PW/src/symm_base.o d3_init.o : d3com.o d3_readin.o : ../../Modules/control_flags.o d3_readin.o : ../../Modules/fft_base.o d3_readin.o : ../../Modules/io_files.o d3_readin.o : ../../Modules/io_global.o d3_readin.o : ../../Modules/ions_base.o d3_readin.o : ../../Modules/mp.o d3_readin.o : ../../Modules/mp_bands.o d3_readin.o : ../../Modules/mp_world.o d3_readin.o : ../../Modules/noncol.o d3_readin.o : ../../Modules/run_info.o d3_readin.o : ../../Modules/uspp.o d3_readin.o : ../../PHonon/PH/phcom.o d3_readin.o : ../../PW/src/pwcom.o d3_readin.o : d3com.o d3_recover.o : ../../Modules/io_files.o d3_recover.o : ../../Modules/io_global.o d3_recover.o : ../../Modules/mp.o d3_recover.o : ../../Modules/mp_world.o d3_recover.o : ../../PHonon/PH/phcom.o d3_recover.o : ../../PW/src/pwcom.o d3_recover.o : d3com.o d3_setup.o : ../../Modules/constants.o d3_setup.o : ../../Modules/control_flags.o d3_setup.o : ../../Modules/fft_base.o d3_setup.o : ../../Modules/funct.o d3_setup.o : ../../Modules/io_files.o d3_setup.o : ../../Modules/io_global.o d3_setup.o : ../../Modules/ions_base.o d3_setup.o : ../../Modules/kind.o d3_setup.o : ../../Modules/mp.o d3_setup.o : ../../Modules/mp_global.o d3_setup.o : ../../Modules/uspp.o d3_setup.o : ../../PHonon/PH/phcom.o d3_setup.o : ../../PW/src/pwcom.o d3_setup.o : ../../PW/src/scf_mod.o d3_setup.o : ../../PW/src/symm_base.o d3_setup.o : d3com.o d3_summary.o : ../../Modules/constants.o d3_summary.o : ../../Modules/control_flags.o d3_summary.o : ../../Modules/fft_base.o d3_summary.o : ../../Modules/io_global.o d3_summary.o : ../../Modules/ions_base.o d3_summary.o : ../../Modules/kind.o d3_summary.o : ../../Modules/run_info.o d3_summary.o : ../../PHonon/PH/phcom.o d3_summary.o : ../../PW/src/pwcom.o d3_summary.o : ../../PW/src/symm_base.o d3_summary.o : d3com.o d3_symdyn.o : ../../Modules/kind.o d3_symdyn.o : ../../Modules/mp.o d3_symdyn.o : ../../Modules/mp_global.o d3_symdynph.o : ../../Modules/constants.o d3_symdynph.o : ../../Modules/kind.o d3_valence.o : ../../Modules/ions_base.o d3_valence.o : ../../Modules/kind.o d3_valence.o : ../../Modules/mp.o d3_valence.o : ../../Modules/mp_global.o d3_valence.o : ../../PHonon/PH/phcom.o d3_valence.o : ../../PW/src/pwcom.o d3_valence.o : d3com.o d3com.o : ../../Modules/kind.o d3dyn_cc.o : ../../Modules/fft_base.o d3dyn_cc.o : ../../Modules/fft_interfaces.o d3dyn_cc.o : ../../Modules/funct.o d3dyn_cc.o : ../../Modules/ions_base.o d3dyn_cc.o : ../../Modules/kind.o d3dyn_cc.o : ../../Modules/mp.o d3dyn_cc.o : ../../Modules/mp_global.o d3dyn_cc.o : ../../PHonon/PH/phcom.o d3dyn_cc.o : ../../PW/src/pwcom.o d3dyn_cc.o : ../../PW/src/scf_mod.o d3dyn_cc.o : d3com.o d3ionq.o : ../../Modules/constants.o d3ionq.o : ../../Modules/io_global.o d3ionq.o : ../../Modules/kind.o d3ionq.o : ../../Modules/mp.o d3ionq.o : ../../Modules/mp_global.o d3matrix.o : ../../Modules/control_flags.o d3matrix.o : ../../Modules/ions_base.o d3matrix.o : ../../Modules/kind.o d3matrix.o : ../../Modules/run_info.o d3matrix.o : ../../PHonon/PH/phcom.o d3matrix.o : ../../PW/src/pwcom.o d3matrix.o : ../../PW/src/symm_base.o d3matrix.o : d3com.o d3toten.o : ../../Modules/control_flags.o d3toten.o : ../../Modules/environment.o d3toten.o : ../../Modules/io_files.o d3toten.o : ../../Modules/io_global.o d3toten.o : ../../Modules/ions_base.o d3toten.o : ../../Modules/mp_global.o d3toten.o : ../../PHonon/PH/phcom.o d3toten.o : ../../PW/src/pwcom.o d3toten.o : d3com.o d3vrho.o : ../../Modules/cell_base.o d3vrho.o : ../../Modules/constants.o d3vrho.o : ../../Modules/fft_base.o d3vrho.o : ../../Modules/fft_interfaces.o d3vrho.o : ../../Modules/io_files.o d3vrho.o : ../../Modules/ions_base.o d3vrho.o : ../../Modules/kind.o d3vrho.o : ../../Modules/mp.o d3vrho.o : ../../Modules/mp_global.o d3vrho.o : ../../Modules/recvec.o d3vrho.o : ../../Modules/uspp.o d3vrho.o : ../../Modules/wavefunctions.o d3vrho.o : ../../PHonon/PH/phcom.o d3vrho.o : ../../PW/src/pwcom.o d3vrho.o : ../../PW/src/scf_mod.o d3vrho.o : d3com.o davcio_drho2.o : ../../Modules/fft_base.o davcio_drho2.o : ../../Modules/io_global.o davcio_drho2.o : ../../Modules/kind.o davcio_drho2.o : ../../Modules/mp.o davcio_drho2.o : ../../Modules/mp_global.o davcio_drho2.o : ../../Modules/mp_world.o davcio_drho2.o : ../../PHonon/PH/phcom.o davcio_drho2.o : ../../PW/src/pwcom.o dpsi_corr.o : ../../Modules/kind.o dpsi_corr.o : ../../PHonon/PH/phcom.o dpsi_corr.o : ../../PW/src/pwcom.o dpsi_corr.o : d3com.o dpsidpsidv.o : ../../Modules/ions_base.o dpsidpsidv.o : ../../Modules/kind.o dpsidpsidv.o : ../../Modules/mp.o dpsidpsidv.o : ../../Modules/mp_global.o dpsidpsidv.o : ../../PHonon/PH/phcom.o dpsidpsidv.o : ../../PW/src/pwcom.o dpsidpsidv.o : d3com.o dpsidvdpsi.o : ../../Modules/fft_base.o dpsidvdpsi.o : ../../Modules/io_files.o dpsidvdpsi.o : ../../Modules/ions_base.o dpsidvdpsi.o : ../../Modules/kind.o dpsidvdpsi.o : ../../Modules/mp.o dpsidvdpsi.o : ../../Modules/mp_global.o dpsidvdpsi.o : ../../Modules/uspp.o dpsidvdpsi.o : ../../PHonon/PH/phcom.o dpsidvdpsi.o : ../../PW/src/pwcom.o dpsidvdpsi.o : d3com.o dqrhod2v.o : ../../Modules/fft_base.o dqrhod2v.o : ../../Modules/fft_interfaces.o dqrhod2v.o : ../../Modules/io_files.o dqrhod2v.o : ../../Modules/ions_base.o dqrhod2v.o : ../../Modules/kind.o dqrhod2v.o : ../../Modules/mp.o dqrhod2v.o : ../../Modules/mp_global.o dqrhod2v.o : ../../Modules/uspp.o dqrhod2v.o : ../../Modules/wavefunctions.o dqrhod2v.o : ../../PHonon/PH/phcom.o dqrhod2v.o : ../../PW/src/pwcom.o dqrhod2v.o : d3com.o drho_cc.o : ../../Modules/kind.o drho_cc.o : ../../PHonon/PH/phcom.o drho_cc.o : ../../PW/src/pwcom.o drho_cc.o : d3com.o drho_drc.o : ../../Modules/fft_base.o drho_drc.o : ../../Modules/fft_interfaces.o drho_drc.o : ../../Modules/ions_base.o drho_drc.o : ../../Modules/kind.o drho_drc.o : ../../Modules/mp.o drho_drc.o : ../../Modules/mp_world.o drho_drc.o : ../../Modules/uspp.o drho_drc.o : ../../PHonon/PH/phcom.o drho_drc.o : ../../PW/src/pwcom.o drho_drc.o : d3com.o drhod2v.o : ../../Modules/fft_base.o drhod2v.o : ../../Modules/ions_base.o drhod2v.o : ../../Modules/kind.o drhod2v.o : ../../PHonon/PH/phcom.o drhod2v.o : ../../PW/src/pwcom.o drhod2v.o : d3com.o dvdpsi.o : ../../Modules/cell_base.o dvdpsi.o : ../../Modules/fft_base.o dvdpsi.o : ../../Modules/fft_interfaces.o dvdpsi.o : ../../Modules/ions_base.o dvdpsi.o : ../../Modules/mp.o dvdpsi.o : ../../Modules/mp_global.o dvdpsi.o : ../../Modules/recvec.o dvdpsi.o : ../../Modules/uspp.o dvdpsi.o : ../../PHonon/PH/phcom.o dvdpsi.o : ../../PW/src/pwcom.o dvdpsi.o : d3com.o dvscf.o : ../../Modules/fft_base.o dvscf.o : ../../Modules/fft_interfaces.o dvscf.o : ../../Modules/ions_base.o dvscf.o : ../../Modules/kind.o dvscf.o : ../../Modules/uspp.o dvscf.o : ../../PHonon/PH/phcom.o dvscf.o : ../../PW/src/pwcom.o dvscf.o : d3com.o gen_dpdvp.o : ../../Modules/fft_base.o gen_dpdvp.o : ../../Modules/io_files.o gen_dpdvp.o : ../../Modules/ions_base.o gen_dpdvp.o : ../../Modules/kind.o gen_dpdvp.o : ../../Modules/mp.o gen_dpdvp.o : ../../Modules/mp_global.o gen_dpdvp.o : ../../Modules/uspp.o gen_dpdvp.o : ../../Modules/wavefunctions.o gen_dpdvp.o : ../../PHonon/PH/phcom.o gen_dpdvp.o : ../../PW/src/pwcom.o gen_dpdvp.o : d3com.o gen_dwfc.o : ../../Modules/io_global.o gen_dwfc.o : ../../PHonon/PH/phcom.o gen_dwfc.o : ../../PW/src/pwcom.o gen_dwfc.o : d3com.o incdrhoscf2.o : ../../Modules/fft_base.o incdrhoscf2.o : ../../Modules/fft_interfaces.o incdrhoscf2.o : ../../Modules/ions_base.o incdrhoscf2.o : ../../Modules/kind.o incdrhoscf2.o : ../../Modules/uspp.o incdrhoscf2.o : ../../Modules/wavefunctions.o incdrhoscf2.o : ../../PHonon/PH/phcom.o incdrhoscf2.o : ../../PW/src/pwcom.o openfild3.o : ../../Modules/control_flags.o openfild3.o : ../../Modules/fft_base.o openfild3.o : ../../Modules/io_files.o openfild3.o : ../../Modules/io_global.o openfild3.o : ../../Modules/mp_global.o openfild3.o : ../../PHonon/PH/phcom.o openfild3.o : ../../PW/src/pwcom.o openfild3.o : d3com.o print_clock_d3.o : ../../Modules/io_global.o print_clock_d3.o : d3com.o psymd0rho.o : ../../Modules/fft_base.o psymd0rho.o : ../../Modules/ions_base.o psymd0rho.o : ../../Modules/kind.o psymd0rho.o : ../../Modules/mp_global.o psymd0rho.o : ../../PHonon/PH/phcom.o psymd0rho.o : ../../PW/src/pwcom.o psymd0rho.o : ../../PW/src/symm_base.o psymd0rho.o : d3com.o qstar_d3.o : ../../Modules/kind.o read_ef.o : ../../Modules/io_global.o read_ef.o : ../../Modules/mp.o read_ef.o : ../../Modules/mp_world.o read_ef.o : ../../PW/src/pwcom.o read_ef.o : d3com.o rotate_and_add_d3.o : ../../Modules/constants.o rotate_and_add_d3.o : ../../Modules/kind.o set_d3irr.o : ../../Modules/control_flags.o set_d3irr.o : ../../Modules/io_files.o set_d3irr.o : ../../Modules/ions_base.o set_d3irr.o : ../../Modules/kind.o set_d3irr.o : ../../PHonon/PH/phcom.o set_d3irr.o : ../../PW/src/pwcom.o set_d3irr.o : ../../PW/src/symm_base.o set_d3irr.o : d3com.o set_efsh.o : ../../Modules/fft_base.o set_efsh.o : ../../Modules/fft_interfaces.o set_efsh.o : ../../Modules/io_global.o set_efsh.o : ../../Modules/kind.o set_efsh.o : ../../Modules/mp.o set_efsh.o : ../../Modules/mp_global.o set_efsh.o : ../../PHonon/PH/phcom.o set_efsh.o : ../../PW/src/pwcom.o set_efsh.o : d3com.o set_sym_irr.o : ../../Modules/constants.o set_sym_irr.o : ../../Modules/kind.o set_sym_irr.o : ../../Modules/mp.o set_sym_irr.o : ../../Modules/mp_world.o solve_linter_d3.o : ../../Modules/cell_base.o solve_linter_d3.o : ../../Modules/fft_base.o solve_linter_d3.o : ../../Modules/io_files.o solve_linter_d3.o : ../../Modules/io_global.o solve_linter_d3.o : ../../Modules/ions_base.o solve_linter_d3.o : ../../Modules/kind.o solve_linter_d3.o : ../../Modules/mp.o solve_linter_d3.o : ../../Modules/mp_global.o solve_linter_d3.o : ../../Modules/recvec.o solve_linter_d3.o : ../../Modules/uspp.o solve_linter_d3.o : ../../Modules/wavefunctions.o solve_linter_d3.o : ../../PHonon/PH/phcom.o solve_linter_d3.o : ../../PW/src/pwcom.o solve_linter_d3.o : d3com.o stop_d3.o : ../../Modules/control_flags.o stop_d3.o : ../../Modules/io_files.o stop_d3.o : ../../Modules/mp_global.o stop_d3.o : ../../PHonon/PH/phcom.o stop_d3.o : ../../PW/src/pwcom.o stop_d3.o : d3com.o sym_def1.o : ../../Modules/kind.o sym_def1.o : ../../PHonon/PH/phcom.o sym_def1.o : ../../PW/src/pwcom.o sym_def1.o : d3com.o symd0rho.o : ../../Modules/kind.o trntnsc_3.o : ../../Modules/kind.o w_1gauss.o : ../../Modules/constants.o w_1gauss.o : ../../Modules/kind.o write_aux.o : ../../Modules/ions_base.o write_aux.o : ../../PHonon/PH/phcom.o write_aux.o : ../../PW/src/pwcom.o write_aux.o : d3com.o write_d3dyn.o : ../../Modules/kind.o write_igk.o : ../../Modules/io_files.o write_igk.o : ../../PHonon/PH/phcom.o write_igk.o : ../../PW/src/pwcom.o writed3dyn_5.o : ../../Modules/io_global.o writed3dyn_5.o : ../../Modules/ions_base.o writed3dyn_5.o : ../../Modules/kind.o writed3dyn_5.o : ../../PHonon/PH/phcom.o writed3dyn_5.o : ../../PW/src/pwcom.o writed3dyn_5.o : d3com.o PHonon/D3/dqrhod2v.f900000644000175000017500000001716212341332530012661 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dqrhod2v (ipert, drhoscf) !----------------------------------------------------------------------- ! calculates the term containing the second variation of the potential ! and the first variation of the charge density with respect to a ! perturbation at a generic q ! USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE pwcom USE uspp, ONLY : vkb, dvan USE uspp_param, ONLY : nh USE wavefunctions_module, ONLY : evc USE io_files, ONLY : iunigk USE phcom USE d3com USE mp_global, ONLY : my_pool_id USE mp_global, ONLY : inter_pool_comm, intra_pool_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! INTEGER :: ipert ! index of the perturbation associated with drho COMPLEX (DP) :: drhoscf (dfftp%nnr) ! the variation of the charge density ! ! local variables ! INTEGER :: icart, jcart, na_icart, na_jcart, na, ng, nt, & ik, ikk, ikq, ig, ibnd, nu_i, nu_j, nu_k, ikb, jkb, nrec, ios ! counters REAL (DP) :: gtau, wgg ! the product G*\tau_s ! the weight of a K point COMPLEX (DP) :: zdotc, fac, alpha (8), work COMPLEX (DP), ALLOCATABLE :: d3dywrk (:,:), work0 (:), & work1 (:), work2 (:), work3 (:), work4 (:), work5 (:), work6 (:) ! work space ALLOCATE (d3dywrk( 3 * nat, 3 * nat)) ALLOCATE (work0( dfftp%nnr)) ALLOCATE (work1( npwx)) ALLOCATE (work2( npwx)) ALLOCATE (work3( npwx)) ALLOCATE (work4( npwx)) ALLOCATE (work5( npwx)) ALLOCATE (work6( npwx)) d3dywrk (:,:) = (0.d0, 0.d0) ! ! Here the contribution deriving from the local part of the potential ! ! ... computed only by the first pool (no sum over k needed) ! IF ( my_pool_id == 0 ) THEN ! work0 (:) = drhoscf(:) CALL fwfft ('Dense', work0, dfftp) DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart DO ng = 1, ngm gtau = tpi * ( (xq (1) + g (1, ng) ) * tau (1, na) + & (xq (2) + g (2, ng) ) * tau (2, na) + & (xq (3) + g (3, ng) ) * tau (3, na) ) fac = CMPLX(COS (gtau), - SIN (gtau) ,kind=DP) d3dywrk (na_icart, na_jcart) = d3dywrk (na_icart, na_jcart) & - tpiba2 * omega * (xq (icart) + g (icart, ng) ) * & (xq (jcart) + g (jcart, ng) ) * & vlocq (ng, ityp (na) ) * fac * CONJG (work0 (nl (ng) ) ) ENDDO ENDDO ENDDO ENDDO ! CALL mp_sum( d3dywrk, intra_pool_comm ) ! END IF ! ! each pool contributes to next term ! ! Here we compute the nonlocal (Kleinman-Bylander) contribution. ! REWIND (unit = iunigk) DO ik = 1, nksq READ (iunigk, err = 200, iostat = ios) npw, igk 200 CALL errore ('dqrhod2v', 'reading igk', ABS (ios) ) IF (lgamma) THEN ikk = ik ikq = ik npwq = npw ELSE ikk = 2 * ik - 1 ikq = 2 * ik READ (iunigk, err = 300, iostat = ios) npwq, igkq 300 CALL errore ('dqrhod2v', 'reading igkq', ABS (ios) ) ENDIF wgg = wk (ikk) CALL davcio (evc, lrwfc, iuwfc, ikk, - 1) ! ! In metallic case it necessary to know the wave function at k+q point ! so as to correct dpsi. dvpsi is used as working array ! IF (degauss /= 0.d0) CALL davcio (dvpsi, lrwfc, iuwfc, ikq, -1) CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb) CALL init_us_2 (npw, igk, xk (1, ikk), vkb0) ! ! Reads the first variation of the wavefunction projected on conduction ! nrec = (ipert - 1) * nksq + ik CALL davcio (dpsi, lrdwf, iudqwf, nrec, - 1) ! ! In the metallic case corrects dpsi so as that the density matrix ! will be: Sum_{k,nu} 2 * | dpsi > < psi | ! IF (degauss /= 0.d0) THEN nrec = ipert + (ik - 1) * 3 * nat CALL davcio (psidqvpsi, lrpdqvp, iupdqvp, nrec, - 1) CALL dpsi_corr (dvpsi, psidqvpsi, ikk, ikq, ipert) ENDIF ! DO icart = 1, 3 DO jcart = 1, 3 DO ibnd = 1, nbnd DO ig = 1, npw work1(ig)=evc(ig,ibnd)*tpiba*(xk(icart,ikk)+g(icart,igk(ig))) work2(ig)=evc(ig,ibnd)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) work5(ig)= work1(ig)*tpiba*(xk(jcart,ikk)+g(jcart,igk(ig))) ENDDO DO ig = 1, npwq work3(ig)=dpsi(ig,ibnd)*tpiba*(xk(icart,ikq)+g(icart,igkq(ig))) work4(ig)=dpsi(ig,ibnd)*tpiba*(xk(jcart,ikq)+g(jcart,igkq(ig))) work6(ig)= work3(ig)*tpiba*(xk(jcart,ikq)+g(jcart,igkq(ig))) ENDDO jkb=0 DO nt = 1, ntyp DO na = 1, nat IF (ityp (na).EQ.nt) THEN na_icart = 3 * (na - 1) + icart na_jcart = 3 * (na - 1) + jcart DO ikb = 1, nh (nt) jkb = jkb+1 alpha(1) = zdotc(npw, work1, 1,vkb0(1,jkb), 1) alpha(2) = zdotc(npwq,vkb(1,jkb), 1, work4, 1) alpha(3) = zdotc(npw, work2, 1,vkb0(1,jkb), 1) alpha(4) = zdotc(npwq,vkb(1,jkb), 1, work3, 1) alpha(5) = zdotc(npw, work5, 1,vkb0(1,jkb), 1) alpha(6) = zdotc(npwq,vkb(1,jkb),1,dpsi(1,ibnd),1) alpha(7) = zdotc(npw, evc(1,ibnd),1,vkb0(1,jkb),1) alpha(8) = zdotc(npwq,vkb(1,jkb),1,work6, 1) ! CALL mp_sum( alpha, intra_pool_comm ) ! d3dywrk(na_icart,na_jcart) = d3dywrk(na_icart,na_jcart) & + CONJG(alpha(1) * alpha(2) + alpha(3) * alpha(4) - & alpha(5) * alpha(6) - alpha(7) * alpha(8) ) & * dvan (ikb, ikb, nt) * wgg * 2.0d0 ENDDO ENDIF ENDDO END DO END DO ENDDO ENDDO ENDDO ! CALL mp_sum( d3dywrk, inter_pool_comm ) ! ! Rotate the dynamical matrix on the basis of patterns ! some indices do not need to be rotated ! nu_k = ipert DO nu_i = 1, 3 * nat IF (q0mode (nu_i) ) THEN DO nu_j = 1, 3 * nat work = (0.0d0, 0.0d0) DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart work = work + ug0 (na_icart, nu_i) * & d3dywrk (na_icart,na_jcart) * u (na_jcart, nu_j) ENDDO ENDDO ENDDO d3dyn (nu_i, nu_k, nu_j) = d3dyn (nu_i, nu_k, nu_j) + work d3dyn (nu_i, nu_j, nu_k) = d3dyn (nu_i, nu_j, nu_k) + CONJG(work) ENDDO ENDIF ENDDO DEALLOCATE (work6) DEALLOCATE (work5) DEALLOCATE (work4) DEALLOCATE (work3) DEALLOCATE (work2) DEALLOCATE (work1) DEALLOCATE (work0) DEALLOCATE (d3dywrk) RETURN END SUBROUTINE dqrhod2v PHonon/D3/psymd0rho.f900000644000175000017500000000330112341332530013043 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine psymd0rho (nper, irr, dvtosym) !----------------------------------------------------------------------- ! p-symmetrize the charge density. ! #ifdef __MPI USE kinds, ONLY : DP USE ions_base, ONLY : nat USE symm_base, ONLY : s, ftau USE pwcom USE phcom USE d3com USE mp_global, ONLY : me_pool USE fft_base, ONLY : dfftp, cgather_sym IMPLICIT NONE integer :: nper, irr ! the number of perturbations ! the representation under consideration complex (DP) :: dvtosym (dfftp%nnr, nper) ! the potential to symmetrize ! local variables integer :: i, iper, npp0 complex (DP),pointer :: ddvtosym (:,:) ! the potential to symmetrize ! if (nsymq.eq.1.and. (.not.minus_q) ) return call start_clock ('psymd0rho') allocate ( ddvtosym(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nper)) npp0 = 0 do i = 1, me_pool npp0 = npp0 + dfftp%npp (i) enddo npp0 = npp0 * dfftp%nnp + 1 do iper = 1, nper call cgather_sym (dvtosym (:, iper), ddvtosym (:, iper) ) enddo call symd0rho (npertx, nper, irr, ddvtosym, s, ftau, nsymg0, irgq, tg0, & nat, dfftp%nr1, dfftp%nr2, dfftp%nr3, dfftp%nr1x, dfftp%nr2x, dfftp%nr3x) do iper = 1, nper call zcopy (dfftp%npp (me_pool+1) * dfftp%nnp, ddvtosym (npp0, iper), 1, dvtosym & (1, iper), 1) enddo deallocate(ddvtosym) call stop_clock ('psymd0rho') #endif return end subroutine psymd0rho PHonon/D3/w_1gauss.f900000644000175000017500000000340512341332530012654 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- function w_1gauss (x, n) !----------------------------------------------------------------------- ! ! the derivative of w0gauss: ! ! --> (n=-99): second derivative of Fermi-Dirac function ! USE kinds, ONLY : DP USE constants, ONLY : sqrtpm1 ! implicit none real (DP) :: w_1gauss, x ! output: the value of the function ! input: the point where to compute the function integer :: n ! input: the order of the smearing function ! ! here the local variables ! real (DP) :: a, arg, hp, hd, aux1, aux2 ! the coefficients a_n ! the argument of the exponential ! the hermite function ! the hermite function ! auxiliary variable ! auxiliary variable integer :: i, ni ! counter on n values ! counter on 2n values ! Fermi-Dirac smearing if (n.eq. - 99) then aux1 = exp (x) aux2 = exp ( - x) w_1gauss = (aux2 - aux1) / (2.d0 + aux1 + aux2) **2 return endif ! arg = min (200.d0, x**2) w_1gauss = - 2.d0 * x * exp ( - arg) * sqrtpm1 if (n.eq.0) return hd = exp ( - arg) hp = 2.d0 * x * exp ( - arg) ni = 1 a = sqrtpm1 do i = 1, n hd = 2.0d0 * x * hp - 2.0d0 * DBLE (ni) * hd ni = ni + 1 a = - a / (DBLE (i) * 4.0d0) hp = 2.0d0 * x * hd-2.0d0 * DBLE (ni) * hp ni = ni + 1 w_1gauss = w_1gauss - a * hp enddo return end function w_1gauss PHonon/examples/0000755000175000017500000000000012341332543012155 5ustar mbambaPHonon/examples/example13/0000755000175000017500000000000012341332543013754 5ustar mbambaPHonon/examples/example13/run_xml_example0000755000175000017500000001342012341332531017076 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x, ph.x and d3.x to calculate the" $ECHO "third-order expansion coefficients of the total energy of Si." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x d3.x" PSEUDO_LIST="Si.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" D3_COMMAND="$PARA_PREFIX $BIN_DIR/d3.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running d3.x as: $D3_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR true true 24.0 0.7 1.0d-8 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-12, prefix='si', epsil=.false., trans=.true., zue=.false., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_G', fildrho='si.drho_G', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at Gamma...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at Gamma cat > si.d3G.in << EOF Anharm at Gamma &inputph prefix = 'si', fildrho = 'si.drho_G', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_G', / 0.0 0.0 0.0 EOF $ECHO " running the calculation of D3(0,0,0)...\c" $D3_COMMAND < si.d3G.in > si.d3G.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at the X-point cat > si.phX.in << EOF phonons of Si at the X-point &inputph tr2_ph=1.0d-12, prefix='si', trans=.true., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_X', fildrho='si.drho_X', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation for Si at X...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at X cat > si.d3X.in << EOF Anharm at the X-point &inputph prefix = 'si', fildrho = 'si.drho_X', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_X', / 0.0 0.0 1.0 EOF $ECHO " running the calculation of D3(0,X,-X)...\c" $D3_COMMAND < si.d3X.in > si.d3X.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example13/README0000644000175000017500000000306412341332531014634 0ustar mbambaThis example shows the use of th D3 code to calculate the third-order expansion coefficients with respect to atomic displacement for Silicon. First a normal self-consistent calculation is done. Then a phonon calculation for the Gamma point is performed. With these preliminary steps the coefficients C(0,0,0) are calculated. For the X-point a non self-consistent calculation of groundstate and the phonon calculation for this point is done. Afterwards C(0,X,-X) is calculated. By displacing one atom, one can get also these coefficients by a finite-difference mathod. We give first the values obtained by the 2n+1 method, then the values by the finite-differences. All units are in Ryd/(a_b)^3. tensor | 2n+1 | fin. dif. ------------------------------------------------------------ C_{x,y,z} (0,0,0|1,1,1) | 0.38314 | 0.38446 ------------------------------------------------------------ C_{x,y,z} (0,X,-X|1,1,1) | 0.34043 | 0.34109 C_{x,x,z} (0,X,-X|1,1,2) | -0.25316 | -0.25296 C_{z,x,y} (0,X,-X|1,1,1) | 0.35781 | 0.35767 C_{z,x,x} (0,X,-X|1,1,2) | -0.25706 | -0.25491 C_{z,z,z} (0,X,-X|1,1,2) | -0.13133 | -0.12813 The results of these calculations are also compared with the ones of Debernardi given in paranthesis, see Debernardi, PhD thesis (1995), page 81, available at http://www.sissa.it/cm/phd.php The units are in eV/(Angstrom)^3. B_xyz = -281.43 (-284.25) I_zaa = 225.82 (227.37) I_zbb = -37.00 (-37.64) I_zcc = 48.23 (49.91) I_xac = 436.01 (441.32) I_ybc = -64.10 (-63.91) PHonon/examples/example13/run_example0000755000175000017500000001116412341332531016221 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x, ph.x and d3.x to calculate the" $ECHO "third-order expansion coefficients of the total energy of Si." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x d3.x" PSEUDO_LIST="Si.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" D3_COMMAND="$PARA_PREFIX $BIN_DIR/d3.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running d3.x as: $D3_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/silicon* rm -rf $TMP_DIR/_ph0/silicon* $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control calculation = 'scf' restart_mode='from_scratch', prefix='silicon', tstress = .true. tprnfor = .true. pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc =24.0, / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-12, prefix='silicon', epsil=.false., trans=.true., zue=.false., amass(1)=28.0855, amass(2)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_G', fildrho='si.drho_G', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at Gamma...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at Gamma cat > si.d3G.in << EOF Anharm at Gamma &inputph prefix = 'silicon', fildrho = 'si.drho_G', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_G', / 0.0 0.0 0.0 EOF $ECHO " running the calculation of D3(0,0,0)...\c" $D3_COMMAND < si.d3G.in > si.d3G.out check_failure $? $ECHO " done" # calculation of the dynamical matrix at the X-point cat > si.phX.in << EOF phonons of Si at the X-point &inputph tr2_ph=1.0d-12, prefix='silicon', trans=.true., amass(1)=28.0855, outdir='$TMP_DIR/', fildyn='si.dyn_X', fildrho='si.drho_X', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation for Si at X...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # calculation of the anharmonic tensor at X cat > si.d3X.in << EOF Anharm at the X-point &inputph prefix = 'silicon', fildrho = 'si.drho_X', fild0rho = 'si.drho_G', amass(1) = 28.0855, outdir = '$TMP_DIR/', fildyn = 'si.anh_X', / 0.0 0.0 1.0 EOF $ECHO " running the calculation of D3(0,X,-X)...\c" $D3_COMMAND < si.d3X.in > si.d3X.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example13/reference/0000755000175000017500000000000012341332543015712 5ustar mbambaPHonon/examples/example13/reference/si.d3G.out0000644000175000017500000002233412341332531017473 0ustar mbamba Program D3TOTEN v.4.0 starts ... Today is 28Apr2008 at 15:57:30 READING PATTERNS FROM FILE si.drho_G.pat crystal is bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 0.0308 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 0.0308 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) Computing all the modes 48 + 1 = 49 q=0 Sym.Ops. G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done ** Complex Version ** D3TOTEN : 0.47s CPU time, 0.48s wall time Nscf calculating of the perturbed wavefunctions Calculating for the wavevector q=0 at the original k-points Representation # 1 modes # 1 2 3 thresh= 0.100E-04 total cpu time : 12.4 secs av.it.: 160.9 Representation # 2 modes # 4 5 6 thresh= 0.100E-04 total cpu time : 23.8 secs av.it.: 158.7 gen_dwfc(3) cpu time: 23.37 sec Total time: 23.84 sec Finished the ncf calculation of the perturbed wavefunctions calling gen_dpdvp gen_dpdvp cpu time: 0.00 sec Total time: 23.84 sec Calculating the matrix elements calling dpsidvdpsi: 1 dpsidvdpsi 1 cpu time: 0.16 sec Total time: 24.00 sec calling dpsidvdpsi: 2 dpsidvdpsi 2 cpu time: 0.17 sec Total time: 24.16 sec calling dpsidvdpsi: 3 dpsidvdpsi 3 cpu time: 0.16 sec Total time: 24.32 sec calling dpsidvdpsi: 4 dpsidvdpsi 4 cpu time: 0.16 sec Total time: 24.49 sec calling dpsidvdpsi: 5 dpsidvdpsi 5 cpu time: 0.16 sec Total time: 24.65 sec calling dpsidvdpsi: 6 dpsidvdpsi 6 cpu time: 0.16 sec Total time: 24.81 sec Calculating the matrix elements < psi|dH|psi> calling dpsidpsidv dpsidpsidv cpu time: 0.02 sec Total time: 24.83 sec Calculating the matrix elements calling drhod2v 1 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.976940 0.000000 0.303098 0.000000 0.976940 0.000000 0.000000 0.000000 -0.589267 0.000000 0.303098 0.000000 -0.589267 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.976940 0.000000 -0.303098 0.000000 -0.976940 0.000000 0.000000 0.000000 0.589267 0.000000 -0.303098 0.000000 0.589267 0.000000 0.000000 0.000000 1 0.000000 0.000000 -0.653905 0.000000 0.270991 0.000000 -0.653905 0.000000 0.000000 0.000000 -0.944715 0.000000 0.270991 0.000000 -0.944715 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.653905 0.000000 -0.270991 0.000000 0.653905 0.000000 0.000000 0.000000 0.944715 0.000000 -0.270991 0.000000 0.944715 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.107292 0.000000 -1.108247 0.000000 0.107292 0.000000 0.000000 0.000000 -0.392165 0.000000 -1.108247 0.000000 -0.392165 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.107292 0.000000 1.108247 0.000000 -0.107292 0.000000 0.000000 0.000000 0.392165 0.000000 1.108247 0.000000 0.392165 0.000000 0.000000 0.000000 drhod2v cpu time: 0.13 sec Total time: 24.96 sec Calculating the matrix elements calling d3vrho d3vrho cpu time: 0.07 sec Total time: 25.03 sec Calculating the Ewald contribution calling d3ionq Alpha used in Ewald sum = 1.0000 d3ionq cpu time: 0.01 sec Total time: 25.04 sec Calculating the valence contribution calling d3_valence d3_valence cpu time: 0.00 sec Total time: 25.04 sec calling drho_cc(+1) drho_cc(+1) cpu time: 0.00 sec Total time: 25.04 sec Calculating the exchange-correlation contribution calling d3_exc d3_exc cpu time: 0.01 sec Total time: 25.05 sec Calculating the core-correction contribution calling d3dyn_cc d3dyn_cc cpu time: 0.00 sec Total time: 25.05 sec Symmetrizing and writing the tensor to disc calling d3matrix Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 d3matrix cpu time: 0.00 sec Total time: 25.06 sec D3TOTEN : 25.06s CPU time, 25.41s wall time d3_setup : 0.00s CPU phq_init : 0.02s CPU solve_linter : 23.37s CPU ( 2 calls, 11.683 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 23.19s CPU ( 60 calls, 0.387 s avg) cgsolve : 23.19s CPU ( 60 calls, 0.387 s avg) ch_psi : 22.73s CPU ( 10393 calls, 0.002 s avg) ch_psi : 22.73s CPU ( 10393 calls, 0.002 s avg) h_psiq : 21.53s CPU ( 10393 calls, 0.002 s avg) last : 1.13s CPU ( 10393 calls, 0.000 s avg) h_psiq : 21.53s CPU ( 10393 calls, 0.002 s avg) firstfft : 9.84s CPU ( 38437 calls, 0.000 s avg) secondfft : 9.56s CPU ( 38437 calls, 0.000 s avg) General routines calbec : 0.75s CPU ( 20826 calls, 0.000 s avg) cft3 : 0.02s CPU ( 34 calls, 0.001 s avg) cft3s : 19.18s CPU ( 80234 calls, 0.000 s avg) davcio : 0.00s CPU ( 5668 calls, 0.000 s avg) PHonon/examples/example13/reference/si.anh_X0000644000175000017500000010055712341332531017311 0ustar mbambaDerivative of the force constants 1 2 2 10.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Si ' 28.0855000000000 1 1 0.0000000 0.0000000 0.0000000 2 1 0.2500000 0.2500000 0.2500000 Third derivative in cartesian axes q = ( 0.000000000 0.000000000 1.000000000 ) modo: 1 1 1 0.000000000000E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 1 2 -0.555111512313E-16 -0.385185988877E-32 0.693889390391E-16 -0.308148791102E-32 -0.253164369419E+00 -0.155018457822E-16 0.138777878078E-16 -0.539260384428E-32 0.138777878078E-16 -0.462223186653E-32 0.000000000000E+00 -0.693334779979E-32 -0.253422131712E+00 -0.155176411577E-16 -0.693889390391E-16 0.000000000000E+00 0.000000000000E+00 -0.231111593326E-32 2 1 -0.138777878078E-16 0.385185988877E-32 0.000000000000E+00 0.308148791102E-32 -0.253422131712E+00 0.155176411577E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.154074395551E-32 -0.277555756156E-16 0.000000000000E+00 -0.253164369419E+00 0.155018457822E-16 0.277555756156E-16 0.616297582204E-32 0.000000000000E+00 -0.616297582204E-32 2 2 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 modo: 2 1 1 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.340446311468E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.971445146547E-16 0.000000000000E+00 1 2 -0.555111512313E-16 -0.770371977755E-33 -0.693889390391E-16 0.000000000000E+00 0.000000000000E+00 -0.693334779979E-32 0.138777878078E-16 0.770371977755E-33 -0.693889390391E-16 0.154074395551E-32 -0.253164369419E+00 -0.155018457822E-16 0.693889390391E-16 0.231111593326E-32 -0.253422131712E+00 -0.155176411577E-16 0.000000000000E+00 -0.385185988877E-32 2 1 -0.138777878078E-16 0.231111593326E-32 0.000000000000E+00 0.462223186653E-32 0.000000000000E+00 -0.616297582204E-32 0.000000000000E+00 -0.154074395551E-32 0.000000000000E+00 0.000000000000E+00 -0.253422131712E+00 0.155176411577E-16 -0.277555756156E-16 -0.231111593326E-32 -0.253164369419E+00 0.155018457822E-16 -0.555111512313E-16 -0.616297582204E-32 2 2 0.416333634234E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 0.342150971095E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 modo: 3 1 1 0.277555756156E-16 0.000000000000E+00 0.357823756898E+00 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 0.357823756898E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.138777878078E-15 0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00 1 2 -0.257063113968E+00 -0.157405864745E-16 0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.770371977755E-33 0.138777878078E-16 -0.770371977755E-33 -0.257063113968E+00 -0.157405864745E-16 0.000000000000E+00 -0.385185988877E-32 -0.138777878078E-16 -0.231111593326E-32 -0.138777878078E-16 -0.616297582204E-32 -0.131333405365E+00 -0.804185127136E-17 2 1 -0.257063113968E+00 0.157405864745E-16 0.555111512313E-16 0.000000000000E+00 0.000000000000E+00 0.308148791102E-32 0.277555756156E-16 0.308148791102E-32 -0.257063113968E+00 0.157405864745E-16 -0.832667268469E-16 0.000000000000E+00 -0.555111512313E-16 -0.231111593326E-32 -0.277555756156E-16 0.000000000000E+00 -0.131333405365E+00 0.804185127136E-17 2 2 -0.416333634234E-16 0.000000000000E+00 0.359700640775E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 0.359700640775E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 modo: 4 1 1 0.138777878078E-16 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 -0.342150971095E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.342150971095E+00 0.000000000000E+00 0.277555756156E-16 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0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.693889390391E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 1 2 0.832667268469E-16 -0.231111593326E-32 -0.555111512313E-16 -0.231111593326E-32 0.555111512313E-16 -0.385185988877E-32 -0.277555756156E-16 0.770371977755E-33 0.277555756156E-16 -0.100148357108E-31 0.253164369419E+00 0.155018476845E-16 0.832667268469E-16 -0.231111593326E-32 0.253422131712E+00 0.155176190858E-16 0.555111512313E-16 -0.539260384428E-32 2 1 0.000000000000E+00 -0.462223186653E-32 -0.832667268469E-16 -0.123259516441E-31 0.832667268469E-16 -0.462223186653E-32 0.000000000000E+00 0.154074395551E-32 0.277555756156E-16 -0.770371977755E-32 0.253422131712E+00 -0.155176190858E-16 0.000000000000E+00 -0.154074395551E-32 0.253164369419E+00 -0.155018476845E-16 0.832667268469E-16 0.308148791102E-32 2 2 0.138777878078E-16 0.000000000000E+00 -0.340446311468E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.340446311468E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 PHonon/examples/example13/reference/si.scf.out0000644000175000017500000002331412341332531017630 0ustar mbamba Program PWSCF v.4.0 starts ... Today is 28Apr2008 at 15:57:20 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 96.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 534, 4) NL pseudopotentials 0.07 Mb ( 534, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4279) G-vector shells 0.00 Mb ( 86) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 534, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.09 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.27 secs total energy = -15.84726260 Ry Harris-Foulkes estimate = -15.86830186 Ry estimated scf accuracy < 0.06187593 Ry iteration # 2 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.34 secs total energy = -15.85036021 Ry Harris-Foulkes estimate = -15.85065771 Ry estimated scf accuracy < 0.00215540 Ry iteration # 3 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.42 secs total energy = -15.85079920 Ry Harris-Foulkes estimate = -15.85083148 Ry estimated scf accuracy < 0.00007288 Ry iteration # 4 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-07, avg # of iterations = 2.2 total cpu time spent up to now is 0.53 secs total energy = -15.85081676 Ry Harris-Foulkes estimate = -15.85082023 Ry estimated scf accuracy < 0.00000739 Ry iteration # 5 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.63 secs total energy = -15.85081790 Ry Harris-Foulkes estimate = -15.85081794 Ry estimated scf accuracy < 0.00000009 Ry iteration # 6 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.5 total cpu time spent up to now is 0.73 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 534 PWs) bands (ev): -5.6138 4.6327 5.9404 5.9404 k =-0.3750 0.3750-0.1250 ( 526 PWs) bands (ev): -4.5483 1.5828 3.8822 5.4511 k = 0.3750-0.3750 0.6250 ( 530 PWs) bands (ev): -3.3458 -0.5903 3.9247 4.6467 k = 0.1250-0.1250 0.3750 ( 531 PWs) bands (ev): -5.0672 3.0066 4.8907 4.9783 k =-0.1250 0.6250 0.1250 ( 528 PWs) bands (ev): -3.9985 1.2999 3.5091 3.9849 k = 0.6250-0.1250 0.8750 ( 522 PWs) bands (ev): -2.2825 -0.7123 2.0739 3.2050 k = 0.3750 0.1250 0.6250 ( 526 PWs) bands (ev): -3.5604 0.3664 2.8491 4.2661 k =-0.1250-0.8750 0.1250 ( 521 PWs) bands (ev): -2.4719 -0.6036 2.7181 3.5015 k =-0.3750 0.3750 0.3750 ( 528 PWs) bands (ev): -4.0927 0.2251 5.1322 5.1322 k = 0.3750-0.3750 1.1250 ( 526 PWs) bands (ev): -2.8345 -0.4465 2.1552 4.3149 ! total energy = -15.85081793 Ry Harris-Foulkes estimate = -15.85081793 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.78743606 Ry hartree contribution = 1.07829534 Ry xc contribution = -4.81679075 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.54 -0.00000365 0.00000000 0.00000000 -0.54 0.00 0.00 0.00000000 -0.00000365 0.00000000 0.00 -0.54 0.00 0.00000000 0.00000000 -0.00000365 0.00 0.00 -0.54 Writing output data file si.save PWSCF : 0.83s CPU time, 0.91s wall time init_run : 0.09s CPU electrons : 0.64s CPU forces : 0.01s CPU stress : 0.03s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.51s CPU ( 7 calls, 0.073 s avg) sum_band : 0.10s CPU ( 7 calls, 0.014 s avg) v_of_rho : 0.01s CPU ( 7 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 7 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 170 calls, 0.000 s avg) cegterg : 0.49s CPU ( 70 calls, 0.007 s avg) Called by *egterg: h_psi : 0.48s CPU ( 212 calls, 0.002 s avg) g_psi : 0.01s CPU ( 132 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 192 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 212 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 232 calls, 0.000 s avg) cft3 : 0.00s CPU ( 27 calls, 0.000 s avg) cft3s : 0.47s CPU ( 1952 calls, 0.000 s avg) davcio : 0.00s CPU ( 240 calls, 0.000 s avg) PHonon/examples/example13/reference/si.anh_G0000644000175000017500000002601312341332531017262 0ustar mbambaDerivative of the force constants 1 2 2 10.2000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Si ' 28.0860000000000 1 1 0.0000000 0.0000000 0.0000000 2 1 0.2500000 0.2500000 0.2500000 Third derivative in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) modo: 1 1 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 1 2 0.555111512313E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.416333634234E-16 0.000000000000E+00 -0.693889390391E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 1 -0.832667268469E-16 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.971445146547E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 2 2 -0.138777878078E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 modo: 2 1 1 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 -0.832667268469E-16 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 0.383235688562E+00 0.000000000000E+00 0.111022302463E-15 0.000000000000E+00 -0.416333634234E-16 0.000000000000E+00 1 2 0.000000000000E+00 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0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 modo: 6 1 1 -0.832667268469E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.385638438801E+00 0.000000000000E+00 -0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.138777878078E-16 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 1 2 -0.416333634234E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.111022302463E-15 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 -0.641976648129E-34 0.000000000000E+00 0.641976648129E-34 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 0.555111512313E-16 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 2 1 -0.416333634234E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.832667268469E-16 0.000000000000E+00 0.385638438801E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.971445146547E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.277555756156E-16 0.000000000000E+00 2 2 -0.416333634234E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 -0.555111512313E-16 0.000000000000E+00 -0.383235688562E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 -0.277555756156E-16 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 PHonon/examples/example13/reference/si.phG.out0000644000175000017500000002051112341332531017567 0ustar mbamba Program PHONON v.4.0 starts ... Today is 28Apr2008 at 15:57:21 Ultrasoft (Vanderbilt) Pseudopotentials WRITING PATTERNS TO FILE si.drho_G.pat bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 0.00000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done PHONON : 0.37s CPU time, 0.46s wall time Alpha used in Ewald sum = 1.0000 Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06 iter # 2 total cpu time : 2.0 secs av.it.: 10.2 thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-08 iter # 3 total cpu time : 3.0 secs av.it.: 9.9 thresh= 0.444E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-10 iter # 4 total cpu time : 3.9 secs av.it.: 9.5 thresh= 0.496E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.209E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.6 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.779E-07 iter # 2 total cpu time : 5.6 secs av.it.: 10.1 thresh= 0.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-08 iter # 3 total cpu time : 6.6 secs av.it.: 10.1 thresh= 0.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.314E-10 iter # 4 total cpu time : 7.6 secs av.it.: 9.9 thresh= 0.560E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.609E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.473285 [THz] = 15.787194 [cm-1] omega( 2) = 0.473285 [THz] = 15.787194 [cm-1] omega( 3) = 0.473285 [THz] = 15.787194 [cm-1] omega( 4) = 15.271022 [THz] = 509.389865 [cm-1] omega( 5) = 15.271022 [THz] = 509.389865 [cm-1] omega( 6) = 15.271022 [THz] = 509.389865 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 15.8 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 509.4 [cm-1] --> T_2g G_25' G_5+ R ************************************************************************** Calling punch_plot_ph Writing on file si.drho_G PHONON : 7.70s CPU time, 9.53s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.02s CPU phq_init : 0.02s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.01s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 7.21s CPU dynmatrix : 0.00s CPU phqscf : 7.21s CPU solve_linter : 7.18s CPU ( 2 calls, 3.592 s avg) drhodv : 0.02s CPU ( 2 calls, 0.010 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 7.21s CPU solve_linter : 7.18s CPU ( 2 calls, 3.592 s avg) solve_linter : 7.18s CPU ( 2 calls, 3.592 s avg) dvqpsi_us : 0.20s CPU ( 60 calls, 0.003 s avg) ortho : 0.03s CPU ( 240 calls, 0.000 s avg) cgsolve : 5.40s CPU ( 240 calls, 0.023 s avg) incdrhoscf : 0.58s CPU ( 240 calls, 0.002 s avg) vpsifft : 0.42s CPU ( 180 calls, 0.002 s avg) dv_of_drho : 0.03s CPU ( 24 calls, 0.001 s avg) mix_pot : 0.02s CPU ( 8 calls, 0.003 s avg) symdvscf : 0.56s CPU ( 10 calls, 0.056 s avg) dvqpsi_us : 0.20s CPU ( 60 calls, 0.003 s avg) dvqpsi_us_on : 0.01s CPU ( 60 calls, 0.000 s avg) cgsolve : 5.40s CPU ( 240 calls, 0.023 s avg) ch_psi : 5.29s CPU ( 2364 calls, 0.002 s avg) ch_psi : 5.29s CPU ( 2364 calls, 0.002 s avg) h_psiq : 4.99s CPU ( 2364 calls, 0.002 s avg) last : 0.28s CPU ( 2364 calls, 0.000 s avg) h_psiq : 4.99s CPU ( 2364 calls, 0.002 s avg) firstfft : 2.25s CPU ( 8784 calls, 0.000 s avg) secondfft : 2.23s CPU ( 8784 calls, 0.000 s avg) add_vuspsi : 0.12s CPU ( 2364 calls, 0.000 s avg) incdrhoscf : 0.58s CPU ( 240 calls, 0.002 s avg) General routines calbec : 0.17s CPU ( 5308 calls, 0.000 s avg) cft3 : 0.03s CPU ( 76 calls, 0.000 s avg) cft3s : 5.19s CPU ( 21480 calls, 0.000 s avg) davcio : 0.01s CPU ( 882 calls, 0.000 s avg) write_rec : 0.00s CPU ( 8 calls, 0.000 s avg) PHonon/examples/example13/reference/si.phX.out0000644000175000017500000002677212341332531017627 0ustar mbamba Program PHONON v.4.0 starts ... Today is 28Apr2008 at 15:57:58 Ultrasoft (Vanderbilt) Pseudopotentials WRITING PATTERNS TO FILE si.drho_X.pat bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 1.00000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000 k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000 k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000 k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000 k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done PHONON : 0.44s CPU time, 0.46s wall time Alpha used in Ewald sum = 1.0000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-04 iter # 2 total cpu time : 2.7 secs av.it.: 9.7 thresh= 0.329E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-04 iter # 3 total cpu time : 3.9 secs av.it.: 8.8 thresh= 0.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-08 iter # 4 total cpu time : 5.2 secs av.it.: 9.5 thresh= 0.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-10 iter # 5 total cpu time : 6.4 secs av.it.: 9.2 thresh= 0.702E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-11 iter # 6 total cpu time : 7.5 secs av.it.: 9.0 thresh= 0.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.477E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 8.4 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-05 iter # 2 total cpu time : 9.6 secs av.it.: 9.7 thresh= 0.151E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-06 iter # 3 total cpu time : 10.9 secs av.it.: 9.2 thresh= 0.798E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-09 iter # 4 total cpu time : 12.0 secs av.it.: 9.1 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-11 iter # 5 total cpu time : 13.2 secs av.it.: 9.2 thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.297E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 14.0 secs av.it.: 4.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-08 iter # 2 total cpu time : 15.2 secs av.it.: 9.5 thresh= 0.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-09 iter # 3 total cpu time : 16.5 secs av.it.: 8.9 thresh= 0.197E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-10 iter # 4 total cpu time : 17.7 secs av.it.: 8.9 thresh= 0.360E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 4.245101 [THz] = 141.602272 [cm-1] omega( 2) = 4.245101 [THz] = 141.602272 [cm-1] omega( 3) = 12.229441 [THz] = 407.932965 [cm-1] omega( 4) = 12.229441 [THz] = 407.932965 [cm-1] omega( 5) = 13.711492 [THz] = 457.369177 [cm-1] omega( 6) = 13.711492 [THz] = 457.369177 [cm-1] ************************************************************************** Calling punch_plot_ph Writing on file si.drho_X PHONON : 17.79s CPU time, 22.58s wall time INITIALIZATION: phq_setup : 0.00s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.01s CPU DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 17.28s CPU dynmatrix : 0.00s CPU phqscf : 17.28s CPU solve_linter : 17.24s CPU ( 3 calls, 5.748 s avg) drhodv : 0.04s CPU ( 3 calls, 0.013 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 17.28s CPU solve_linter : 17.24s CPU ( 3 calls, 5.748 s avg) solve_linter : 17.24s CPU ( 3 calls, 5.748 s avg) dvqpsi_us : 0.40s CPU ( 120 calls, 0.003 s avg) ortho : 0.07s CPU ( 600 calls, 0.000 s avg) cgsolve : 13.62s CPU ( 600 calls, 0.023 s avg) incdrhoscf : 1.54s CPU ( 600 calls, 0.003 s avg) vpsifft : 1.20s CPU ( 480 calls, 0.002 s avg) dv_of_drho : 0.05s CPU ( 30 calls, 0.002 s avg) mix_pot : 0.03s CPU ( 15 calls, 0.002 s avg) symdvscf : 0.24s CPU ( 18 calls, 0.013 s avg) dvqpsi_us : 0.40s CPU ( 120 calls, 0.003 s avg) dvqpsi_us_on : 0.02s CPU ( 120 calls, 0.000 s avg) cgsolve : 13.62s CPU ( 600 calls, 0.023 s avg) ch_psi : 13.36s CPU ( 5733 calls, 0.002 s avg) ch_psi : 13.36s CPU ( 5733 calls, 0.002 s avg) h_psiq : 12.63s CPU ( 5733 calls, 0.002 s avg) last : 0.68s CPU ( 5733 calls, 0.000 s avg) h_psiq : 12.63s CPU ( 5733 calls, 0.002 s avg) firstfft : 5.68s CPU ( 21077 calls, 0.000 s avg) secondfft : 5.62s CPU ( 21077 calls, 0.000 s avg) add_vuspsi : 0.28s CPU ( 5733 calls, 0.000 s avg) incdrhoscf : 1.54s CPU ( 600 calls, 0.003 s avg) General routines calbec : 0.48s CPU ( 12746 calls, 0.000 s avg) cft3 : 0.04s CPU ( 94 calls, 0.000 s avg) cft3s : 13.20s CPU ( 51892 calls, 0.000 s avg) davcio : 0.02s CPU ( 2556 calls, 0.000 s avg) write_rec : 0.00s CPU ( 15 calls, 0.000 s avg) PHonon/examples/example13/reference/si.nscf.out0000644000175000017500000002675712341332531020024 0ustar mbamba Program PWSCF v.4.0 starts ... Today is 28Apr2008 at 15:57:56 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 96.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 16 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000 k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000 k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000 k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000 k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 534, 4) NL pseudopotentials 0.07 Mb ( 534, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 4279) G-vector shells 0.00 Mb ( 86) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 534, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) The potential is recalculated from file : si.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.06 secs per-process dynamical memory: 2.2 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.9 total cpu time spent up to now is 1.71 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): -5.6138 4.6327 5.9404 5.9404 k =-0.1250 0.1250 1.1250 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k =-0.3750 0.3750-0.1250 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.3750 0.3750 0.8750 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k = 0.3750-0.3750 0.6250 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.3750-0.3750 1.6250 band energies (ev): -4.0927 0.2251 5.1322 5.1322 k = 0.1250-0.1250 0.3750 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.1250-0.1250 1.3750 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k =-0.1250 0.6250 0.1250 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k =-0.1250 0.6250 1.1250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.6250-0.1250 0.8750 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.6250-0.1250 1.8750 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k = 0.3750 0.1250 0.6250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.3750 0.1250 1.6250 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.1250-0.8750 0.1250 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k =-0.1250-0.8750 1.1250 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k =-0.3750 0.3750 0.3750 band energies (ev): -4.0927 0.2251 5.1322 5.1322 k =-0.3750 0.3750 1.3750 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.3750-0.3750 1.1250 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k = 0.3750-0.3750 2.1250 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.1250-0.3750-0.3750 band energies (ev): -4.5483 1.5828 3.8822 5.4511 k =-0.1250-0.3750 0.6250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.6250 0.3750 0.3750 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.6250 0.3750 1.3750 band energies (ev): -3.3458 -0.5903 3.9246 4.6467 k = 0.3750 0.1250 0.1250 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.3750 0.1250 1.1250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.1250 0.1250 0.6250 band energies (ev): -3.9985 1.2999 3.5091 3.9849 k = 0.1250 0.1250 1.6250 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.8750 0.1250 0.6250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k = 0.8750 0.1250 1.6250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k =-0.6250 0.8750-0.1250 band energies (ev): -2.2825 -0.7123 2.0738 3.2050 k =-0.6250 0.8750 0.8750 band energies (ev): -5.0672 3.0066 4.8907 4.9782 k = 0.6250-0.1250 0.3750 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.6250-0.1250 1.3750 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k =-0.3750 0.6250 0.1250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k =-0.3750 0.6250 1.1250 band energies (ev): -3.5604 0.3663 2.8491 4.2661 k = 0.1250 0.1250-0.8750 band energies (ev): -2.4719 -0.6037 2.7180 3.5015 k = 0.1250 0.1250 0.1250 band energies (ev): -5.6138 4.6327 5.9404 5.9404 k = 1.1250 0.3750 0.3750 band energies (ev): -2.8345 -0.4465 2.1552 4.3149 k = 1.1250 0.3750 1.3750 band energies (ev): -3.5604 0.3663 2.8491 4.2661 Writing output data file si.save PWSCF : 1.81s CPU time, 1.92s wall time init_run : 0.04s CPU electrons : 1.65s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.65s CPU v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 40 calls, 0.000 s avg) cegterg : 1.42s CPU ( 40 calls, 0.035 s avg) Called by *egterg: h_psi : 1.38s CPU ( 556 calls, 0.002 s avg) g_psi : 0.04s CPU ( 476 calls, 0.000 s avg) cdiaghg : 0.07s CPU ( 516 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 556 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 556 calls, 0.000 s avg) cft3 : 0.00s CPU ( 3 calls, 0.000 s avg) cft3s : 1.16s CPU ( 4168 calls, 0.000 s avg) davcio : 0.00s CPU ( 40 calls, 0.000 s avg) PHonon/examples/example13/reference/si.d3X.out0000644000175000017500000003340212341332531017512 0ustar mbamba Program D3TOTEN v.4.0 starts ... Today is 28Apr2008 at 15:58:20 READING PATTERNS FROM FILE si.drho_X.pat READING PATTERNS FROM FILE si.drho_G.pat crystal is bravais-lattice index = 2 lattice parameter (a_0) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 24.0000 Ry charge density cut-off = 96.0000 Ry celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 0.0308 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 0.0308 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.00000 0.00000 1.00000 ) Computing all the modes 16 + 1 = 17 q=0 Sym.Ops. 17 Sym.Ops. (with q -> -q+G ) G cutoff = 252.9949 ( 4279 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.1250000 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 0.3750000), wk = 0.1250000 k( 24) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 0.1250000), wk = 0.1250000 k( 26) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0625000 k( 28) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( 0.8750000 0.1250000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 31) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.1250000 k( 32) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 33) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.1250000 k( 34) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 35) = ( -0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 36) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 0.3750000), wk = 0.1250000 k( 40) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file Si.vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements (q=0 Repr): There are 2 irreducible representations Representation 1 3 modes - To be done Representation 2 3 modes - To be done Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done ** Complex Version ** D3TOTEN : 0.55s CPU time, 0.60s wall time Nscf calculating of the perturbed wavefunctions Calculating for the wavevector q Representation # 1 modes # 1 2 kpoint 1 ibnd 5 linter: root not converged 0.214E-04 kpoint 1 ibnd 5 linter: root not converged 0.214E-04 kpoint 17 ibnd 5 linter: root not converged 0.118E-04 kpoint 17 ibnd 5 linter: root not converged 0.120E-04 kpoint 21 ibnd 5 linter: root not converged 0.139E-04 kpoint 21 ibnd 5 linter: root not converged 0.139E-04 kpoint 25 ibnd 5 linter: root not converged 0.173E-04 kpoint 25 ibnd 5 linter: root not converged 0.171E-04 thresh= 0.100E-04 total cpu time : 17.4 secs av.it.: 158.6 Representation # 2 modes # 3 4 kpoint 1 ibnd 5 linter: root not converged 0.227E-04 kpoint 1 ibnd 5 linter: root not converged 0.240E-04 kpoint 17 ibnd 5 linter: root not converged 0.125E-04 kpoint 17 ibnd 5 linter: root not converged 0.113E-04 kpoint 21 ibnd 5 linter: root not converged 0.123E-04 kpoint 21 ibnd 5 linter: root not converged 0.118E-04 kpoint 25 ibnd 5 linter: root not converged 0.164E-04 kpoint 25 ibnd 5 linter: root not converged 0.130E-04 thresh= 0.100E-04 total cpu time : 34.3 secs av.it.: 162.1 Representation # 3 modes # 5 6 thresh= 0.100E-04 total cpu time : 50.3 secs av.it.: 151.9 gen_dwfc(1) cpu time: 49.73 sec Total time: 50.28 sec Calculating for the wavevector q=0 at the original k-points Representation # 1 modes # 1 2 3 thresh= 0.100E-04 total cpu time : 75.7 secs av.it.: 159.1 Representation # 2 modes # 4 5 6 thresh= 0.100E-04 total cpu time : 100.8 secs av.it.: 160.0 gen_dwfc(3) cpu time: 50.48 sec Total time: 100.76 sec Calculating for the wavevector q=0 at the (k+q)-points calling gen_dwfc(2) Representation # 1 modes # 1 2 3 thresh= 0.100E-04 total cpu time : 125.5 secs av.it.: 159.4 Representation # 2 modes # 4 5 6 thresh= 0.100E-04 total cpu time : 150.4 secs av.it.: 159.9 gen_dwfc(2) cpu time: 49.60 sec Total time: 150.35 sec Finished the ncf calculation of the perturbed wavefunctions calling gen_dpdvp gen_dpdvp cpu time: 0.00 sec Total time: 150.35 sec Calculating the matrix elements calling dpsidvdpsi: 1 dpsidvdpsi 1 cpu time: 0.85 sec Total time: 151.20 sec calling dpsidvdpsi: 2 dpsidvdpsi 2 cpu time: 0.96 sec Total time: 152.16 sec calling dpsidvdpsi: 3 dpsidvdpsi 3 cpu time: 0.84 sec Total time: 153.00 sec calling dpsidvdpsi: 4 dpsidvdpsi 4 cpu time: 0.83 sec Total time: 153.84 sec calling dpsidvdpsi: 5 dpsidvdpsi 5 cpu time: 0.84 sec Total time: 154.67 sec calling dpsidvdpsi: 6 dpsidvdpsi 6 cpu time: 0.83 sec Total time: 155.50 sec Calculating the matrix elements < psi|dH|psi> calling dpsidpsidv dpsidpsidv cpu time: 0.10 sec Total time: 155.61 sec Calculating the matrix elements calling drhod2v 1 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.574542 0.000000 -0.432938 0.000000 -0.574542 0.000000 0.000000 0.000000 0.109853 0.000000 -0.432938 0.000000 0.109853 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.439858 0.000000 -0.579528 0.000000 0.439858 0.000000 0.000000 0.000000 0.016539 0.000000 -0.579528 0.000000 0.016539 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.077641 0.000000 0.079455 0.000000 0.077641 0.000000 0.000000 0.000000 0.719208 0.000000 0.079455 0.000000 0.719208 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.976940 0.000000 0.303098 0.000000 0.976940 0.000000 0.000000 0.000000 -0.589267 0.000000 0.303098 0.000000 -0.589267 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.976940 0.000000 -0.303098 0.000000 -0.976940 0.000000 0.000000 0.000000 0.589267 0.000000 -0.303098 0.000000 0.589267 0.000000 0.000000 0.000000 1 0.000000 0.000000 -0.653905 0.000000 0.270991 0.000000 -0.653905 0.000000 0.000000 0.000000 -0.944715 0.000000 0.270991 0.000000 -0.944715 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.653905 0.000000 -0.270991 0.000000 0.653905 0.000000 0.000000 0.000000 0.944715 0.000000 -0.270991 0.000000 0.944715 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.107292 0.000000 -1.108247 0.000000 0.107292 0.000000 0.000000 0.000000 -0.392165 0.000000 -1.108247 0.000000 -0.392165 0.000000 0.000000 0.000000 2 0.000000 0.000000 -0.107292 0.000000 1.108247 0.000000 -0.107292 0.000000 0.000000 0.000000 0.392165 0.000000 1.108247 0.000000 0.392165 0.000000 0.000000 0.000000 drhod2v cpu time: 0.50 sec Total time: 156.11 sec Calculating the matrix elements calling d3vrho d3vrho cpu time: 0.12 sec Total time: 156.23 sec Calculating the Ewald contribution calling d3ionq Alpha used in Ewald sum = 1.0000 d3ionq cpu time: 0.01 sec Total time: 156.24 sec Calculating the valence contribution calling d3_valence d3_valence cpu time: 0.00 sec Total time: 156.24 sec calling drho_cc(+1) drho_cc(+1) cpu time: 0.00 sec Total time: 156.24 sec Calculating the exchange-correlation contribution calling d3_exc d3_exc cpu time: 0.02 sec Total time: 156.26 sec Calculating the core-correction contribution calling d3dyn_cc d3dyn_cc cpu time: 0.00 sec Total time: 156.26 sec Symmetrizing and writing the tensor to disc calling d3matrix Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 3 0.000000000 1.000000000 0.000000000 d3matrix cpu time: 0.00 sec Total time: 156.26 sec D3TOTEN : 2m36.26s CPU time, 2m40.30s wall time d3_setup : 0.00s CPU phq_init : 0.03s CPU solve_linter : 149.81s CPU ( 7 calls, 21.401 s avg) ortho : 0.02s CPU ( 360 calls, 0.000 s avg) cgsolve : 148.75s CPU ( 360 calls, 0.413 s avg) symdvscf : 0.04s CPU ( 3 calls, 0.013 s avg) cgsolve : 148.75s CPU ( 360 calls, 0.413 s avg) ch_psi : 145.98s CPU ( 62666 calls, 0.002 s avg) ch_psi : 145.98s CPU ( 62666 calls, 0.002 s avg) h_psiq : 138.71s CPU ( 62666 calls, 0.002 s avg) last : 6.76s CPU ( 62666 calls, 0.000 s avg) h_psiq : 138.71s CPU ( 62666 calls, 0.002 s avg) firstfft : 63.36s CPU ( 229341 calls, 0.000 s avg) secondfft : 61.80s CPU ( 229341 calls, 0.000 s avg) General routines calbec : 4.26s CPU ( 125412 calls, 0.000 s avg) cft3 : 0.56s CPU ( 1504 calls, 0.000 s avg) cft3s : 122.92s CPU ( 473082 calls, 0.000 s avg) davcio : 0.05s CPU ( 22838 calls, 0.000 s avg) PHonon/examples/example15/0000755000175000017500000000000012341332543013756 5ustar mbambaPHonon/examples/example15/README0000644000175000017500000000344612341332531014642 0ustar mbamba This example shows how to create Infrared and Raman spectra using pw.x, ph.x and dynmat.x The example is divided on two parts, the first one is an example of a molecule (CO2) and the second one is a solid (ZnO-Wurtzite) which are computed in a similar way, but with some small differences. With metals the occupation is determined by smearing and as it is a solid there should be more k-points. For the phonon calculation, the "epsil" should be set to .false. for ZnO, otherwise the code will not be able to compute the dielectric constant and will crash. But it can be set to .true. in the case of CO2. Each section consists of 4 steps: 1) Optimize the wavefunction by performing an Self Consistent Field (scf) calculation with pw.x Input Outputs co2.scf.in co2.scf.out (CO2.* in the temporal folder) zno.scf.in zno.scf.out (ZNO.* in the temporal folder) 2) Calculate the vibrational frequencies (normal modes/phonons) with ph.x Input Outputs co2.ph.in (< CO2.* from the $tmp) co2.ph.out, dmat.co2 zno.ph.in (< ZNO.* from the $tmp) zno.ph.out, dmat.zno 3) Extract the phonon information from ph.x output using dynmat.x Input Output co2.dm.in (< dmat.co2) co2.dm.out zno.dm.in (< dmat.zno) zno.dm.out 4) Parse the dynmat.x output section that contains the spectra data and plot it with gnuplot Input Output plot_command_co2.cmd Pop-Up gnuplot graph window plot_command_zno.cmd Pop-Up gnuplot graph window When runing in parallel (4 cores), it takes some 17 min to run on a i7-2,83GHz machine. Julen Larrucea, HMI-Group, University of Bremen, Germany. www.larrucea.eu Acknowledgements to Nicola Seriani and Tatjana Dabrowski for discussion and support. PHonon/examples/example15/run_example0000755000175000017500000001732112341332531016224 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x to compute the IR and Raman espectra " $ECHO "of a CO2 molecule." $ECHO "After the calculation, it pops up a gnuplot window with both espectra." $ECHO " " # set the needed environment variables . ../../../environment_variables # Uncomment the following line if you want to calculate in parallel and the PARA_PREFIX was not set #PARA_PREFIX="mpirun -np 8 " # required executables and pseudopotentials BIN_LIST="pw.x ph.x dynmat.x" PSEUDO_LIST=" C.pbe-hgh.UPF O.pbe-hgh.UPF Zn.pbe-d-hgh.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" $ECHO # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" $ECHO " running pw.x as: $PW_COMMAND" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO " running ph.x as: $PH_COMMAND" DM_COMMAND=" $BIN_DIR/dynmat.x" $ECHO " running dynmat.x as: $DM_COMMAND" $ECHO # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/CO2* rm -rf $TMP_DIR/_ph0/CO2* $ECHO " done" # self-consistent calculation for CO2 cat > co2.scf.in << EOF &CONTROL calculation = "scf", prefix = "CO2", pseudo_dir = "$PSEUDO_DIR", outdir = "$TMP_DIR", / &SYSTEM ibrav = 1, celldm(1) =14.0, nat = 3, ntyp = 2, ecutwfc = 80.D0, !better 120 / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.7, / &IONS / ATOMIC_SPECIES C 12.010 C.pbe-hgh.UPF O 15.999 O.pbe-hgh.UPF ATOMIC_POSITIONS (angstrom) C 3.000042068 3.000042068 3.544613556 O 3.835408973 3.835408973 3.543705292 O 2.164548959 2.164548959 3.543681153 K_POINTS (automatic) 1 1 1 0 0 0 EOF $ECHO " running the SCF for CO2...\c" $PW_COMMAND < co2.scf.in > co2.scf.out check_failure $? $ECHO " done" # self-consistent phonon calculation with ph.x for CO2 cat > co2.ph.in << EOF Normal modes for CO2 &inputph tr2_ph=1.0d-14, prefix='CO2', amass(1)=12.010, amass(2)=15.999, outdir='$TMP_DIR' epsil=.true., trans=.true., asr=.true. fildyn='dmat.co2' / 0.0 0.0 0.0 EOF $ECHO " running phonon calculation of CO2...\c" $PH_COMMAND < co2.ph.in > co2.ph.out check_failure $? $ECHO " done" # extract phonon data with dynmat.x cat > co2.dm.in << EOF &input fildyn='dmat.co2', asr='zero-dim' / EOF $ECHO " Extracting phonon data with dynmat...\c" $DM_COMMAND < co2.dm.in > co2.dm.out check_failure $? $ECHO " done" $ECHO "The data for spectrum is after '# mode [cm-1] [THz] IR' on co2.dm.out" awk 'NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}' co2.dm.out > plotdata_co2.dat $ECHO "Trying to plot it with gnuplot..." cat > plot_command_co2.cmd << EOF set lmargin 8 set rmargin 3 set multiplot set key left top set origin 0.0,0.5 set size 1,0.5 set yrange [0:] set format x "" set tmargin 1 plot 'plotdata_co2.dat' u (\$2):(\$3) title ' CO2-RAMAN' w i lw 2 set key left bottom set origin 0.0,0.0 set size 1,0.587 set yrange [0:] reverse set format x set xlabel "Wavenumber [cm-1]" set bmargin 3 set ylabel "Intensity" offset 0,5 plot 'plotdata_co2.dat' u (\$2):(\$4) title 'CO2-IR' w i lw 2 lc 2 set nomultiplot EOF if [ "$GP_COMMAND" = "" ]; then $ECHO "No plot will be produced, because gnuplot was not found in the \$PATH " break else $GP_COMMAND -persist plot_command_co2.cmd & fi # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ZNO* rm -rf $TMP_DIR/_ph0/ZNO* $ECHO " done" # self-consistent calculation for Wurtzite (ZnO) cat > zno.scf.in << EOF &CONTROL calculation = "scf", prefix = "ZNO", pseudo_dir = "$PSEUDO_DIR", outdir = "$TMP_DIR", / &SYSTEM ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2, occupations='smearing', smearing='gauss', degauss=0.02, ecutwfc =80.0, !better 140 / &ELECTRONS mixing_mode='plain' mixing_beta = 0.5, startingwfc='random', conv_thr = 1.0d-8 / CELL_PARAMETERS alat 1.55820896 0.00000000 0.00000000 0.00000000 0.86602540 -0.50000000 0.00000000 0.00000000 1.00000000 ATOMIC_SPECIES Zn 65.409 Zn.pbe-d-hgh.UPF O 15.999 O.pbe-hgh.UPF ATOMIC_POSITIONS (alat) Zn 2.010975287 0.487933254 -0.051360548 Zn 1.234717421 0.199473387 0.448322227 O 1.051679030 0.488287222 -0.051814333 O 1.830251369 0.199830262 0.448810714 K_POINTS (automatic) 2 2 2 0 0 0 EOF $ECHO " running the SCF for Wurtzite...\c" $PW_COMMAND < zno.scf.in > zno.scf.out check_failure $? $ECHO " done" # self-consistent phonon calculation with ph.x for Wurtzite cat > zno.ph.in << EOF Normal modes for Wurtzite &inputph tr2_ph=1.0d-14, prefix='ZNO', amass(1)=65.409, amass(2)=15.999, outdir='$TMP_DIR' epsil=.false., trans=.true., asr=.true. fildyn='dmat.zno' / 0.0 0.0 0.0 EOF $ECHO " running phonon calculation of ZnO...\c" $PH_COMMAND < zno.ph.in > zno.ph.out check_failure $? $ECHO " done" # extract phonon data with dynmat.x cat > zno.dm.in << EOF &input fildyn='dmat.zno', asr='zero-dim' / EOF $ECHO " Extracting phonon data with dynmat...\c" $DM_COMMAND < zno.dm.in > zno.dm.out check_failure $? $ECHO " done" $ECHO "The data for spectrum is after '# mode [cm-1] [THz] IR' on zno.dm.out" awk 'NR==1,/mode/{next}/DYNMAT/,NR==0{next}{print}' zno.dm.out > plotdata_zno.dat $ECHO "Trying to plot it with gnuplot..." cat > plot_command_zno.cmd << EOF set lmargin 8 set rmargin 3 set multiplot set key left top set origin 0.0,0.5 set size 1,0.5 set yrange [0:] set format x "" set tmargin 1 plot 'plotdata_zno.dat' u (\$2):(\$3) title ' ZnO-RAMAN' w i lw 2 set key left bottom set origin 0.0,0.0 set size 1,0.587 set yrange [0:] reverse set format x set xlabel "Frequency [cm-1]" set bmargin 3 set ylabel "Intensity" offset 0,5 plot 'plotdata_zno.dat' u (\$2):(\$4) title 'ZnO-IR' w i lw 2 lc 2 set nomultiplot EOF if [ "$GP_COMMAND" = "" ]; then $ECHO "No plot will be produced, because gnuplot was not found in the \$PATH " break else $GP_COMMAND -persist plot_command_zno.cmd & fi $ECHO "The results on the ZnO spectrum can be compared with" $ECHO "http://www.nature.com/srep/2013/131021/srep02999/pdf/srep02999.pdf" $ECHO " providing acceptable values for such a cheap calculation." $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example15/reference/0000755000175000017500000000000012341332543015714 5ustar mbambaPHonon/examples/example15/reference/zno.dm.in0000644000175000017500000000005412341332531017445 0ustar mbamba &input fildyn='dmat.zno', asr='zero-dim' / PHonon/examples/example15/reference/dynmat.axsf0000644000175000017500000000722412341332531020075 0ustar mbambaANIMSTEPS 12 CRYSTAL PRIMVEC 5.219999979 0.000000000 0.000000000 0.000000000 2.901185069 -1.674999988 0.000000000 0.000000000 3.349999976 PRIMCOORD 1 4 1 Zn 6.73677 1.63458 -0.17206 0.00096 -0.01539 -0.01269 Zn 4.13630 0.66824 1.50188 0.00296 0.01440 0.00761 O 3.52312 1.63576 -0.17358 0.00096 0.07252 0.04190 O 6.13134 0.66943 1.50352 0.00302 -0.04019 -0.02623 PRIMCOORD 2 4 1 Zn 6.73677 1.63458 -0.17206 -0.01239 -0.04071 -0.01445 Zn 4.13630 0.66824 1.50188 -0.03473 0.04115 -0.00190 O 3.52312 1.63576 -0.17358 -0.01237 -0.02111 -0.04604 O 6.13134 0.66943 1.50352 -0.03474 0.02901 0.01764 PRIMCOORD 3 4 1 Zn 6.73677 1.63458 -0.17206 -0.03771 0.05367 -0.01682 Zn 4.13630 0.66824 1.50188 -0.02086 0.01496 -0.01299 O 3.52312 1.63576 -0.17358 -0.03773 0.03626 0.00548 O 6.13134 0.66943 1.50352 -0.02086 0.02577 -0.02681 PRIMCOORD 4 4 1 Zn 6.73677 1.63458 -0.17206 0.01706 0.01993 0.04878 Zn 4.13630 0.66824 1.50188 -0.00439 0.03835 0.02609 O 3.52312 1.63576 -0.17358 0.01708 0.03389 0.01566 O 6.13134 0.66943 1.50352 -0.00440 0.02969 0.04665 PRIMCOORD 5 4 1 Zn 6.73677 1.63458 -0.17206 0.03202 0.01405 -0.03077 Zn 4.13630 0.66824 1.50188 0.03217 0.03260 -0.01984 O 3.52312 1.63576 -0.17358 0.03202 0.00175 -0.03760 O 6.13134 0.66943 1.50352 0.03216 0.04024 -0.01563 PRIMCOORD 6 4 1 Zn 6.73677 1.63458 -0.17206 -0.02134 -0.00047 -0.02390 Zn 4.13630 0.66824 1.50188 0.02365 0.00720 0.05044 O 3.52312 1.63576 -0.17358 -0.02139 -0.04545 0.03652 O 6.13134 0.66943 1.50352 0.02367 0.03514 0.01288 PRIMCOORD 7 4 1 Zn 6.73677 1.63458 -0.17206 0.00564 0.00532 0.00503 Zn 4.13630 0.66824 1.50188 -0.00578 -0.00259 0.02740 O 3.52312 1.63576 -0.17358 0.00775 0.00174 -0.06112 O 6.13134 0.66943 1.50352 -0.00719 -0.01288 -0.07147 PRIMCOORD 8 4 1 Zn 6.73677 1.63458 -0.17206 0.00131 -0.01070 -0.00252 Zn 4.13630 0.66824 1.50188 -0.00121 -0.02209 0.00432 O 3.52312 1.63576 -0.17358 0.00011 0.05689 -0.01241 O 6.13134 0.66943 1.50352 -0.00049 0.07716 0.00504 PRIMCOORD 9 4 1 Zn 6.73677 1.63458 -0.17206 -0.02737 -0.01856 0.03409 Zn 4.13630 0.66824 1.50188 0.02740 0.01338 -0.02009 O 3.52312 1.63576 -0.17358 -0.02626 -0.00825 0.00647 O 6.13134 0.66943 1.50352 0.02617 0.02943 -0.06372 PRIMCOORD 10 4 1 Zn 6.73677 1.63458 -0.17206 -0.01942 -0.00005 -0.00003 Zn 4.13630 0.66824 1.50188 -0.01391 -0.00008 -0.00007 O 3.52312 1.63576 -0.17358 0.07643 0.00124 -0.00169 O 6.13134 0.66943 1.50352 0.05982 -0.00070 0.00208 PRIMCOORD 11 4 1 Zn 6.73677 1.63458 -0.17206 -0.02151 0.00023 0.00108 Zn 4.13630 0.66824 1.50188 0.02390 0.00021 0.00207 O 3.52312 1.63576 -0.17358 -0.00251 0.03308 -0.06349 O 6.13134 0.66943 1.50352 -0.00725 -0.03489 0.05059 PRIMCOORD 12 4 1 Zn 6.73677 1.63458 -0.17206 0.00860 0.00013 0.00068 Zn 4.13630 0.66824 1.50188 -0.01229 0.00034 0.00085 O 3.52312 1.63576 -0.17358 -0.05968 0.00813 -0.01782 O 6.13134 0.66943 1.50352 0.07478 -0.01008 0.01160 PHonon/examples/example15/reference/dmat.zno0000644000175000017500000002116712341332531017375 0ustar mbambaDynamical matrix file 2 4 0 6.3305825 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Basis vectors 1.558208960 0.000000000 0.000000000 0.000000000 0.866025400 -0.500000000 0.000000000 0.000000000 1.000000000 1 'Zn ' 59616.6564336298 2 'O ' 14582.1964298742 1 1 2.0109752870 0.4879332540 -0.0513605480 2 1 1.2347174210 0.1994733870 0.4483222270 3 2 1.0516790300 0.4882872220 -0.0518143330 4 2 1.8302513690 0.1998302620 0.4488107140 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.22274562 0.00000000 -0.00005499 0.00000000 -0.00008317 0.00000000 -0.00005499 0.00000000 -0.01985204 0.00000000 0.01165092 0.00000000 -0.00008317 0.00000000 0.01165092 0.00000000 0.01526610 0.00000000 1 2 -0.05933085 0.00000000 -0.00002993 0.00000000 0.00008551 0.00000000 -0.00010104 0.00000000 -0.00225752 0.00000000 -0.00001664 0.00000000 -0.00000335 0.00000000 -0.00001839 0.00000000 -0.00225835 0.00000000 1 3 -0.01042976 0.00000000 -0.00003397 0.00000000 0.00023397 0.00000000 -0.00014328 0.00000000 0.01210451 0.00000000 0.00007848 0.00000000 -0.00004607 0.00000000 0.00007979 0.00000000 0.01215704 0.00000000 1 4 -0.01321678 0.00000000 0.00002603 0.00000000 0.00007005 0.00000000 0.00009514 0.00000000 -0.03434948 0.00000000 -0.00019571 0.00000000 0.00001785 0.00000000 -0.00019392 0.00000000 -0.03562263 0.00000000 2 1 -0.05933085 0.00000000 -0.00010104 0.00000000 -0.00000335 0.00000000 -0.00002993 0.00000000 -0.00225752 0.00000000 -0.00001839 0.00000000 0.00008551 0.00000000 -0.00001664 0.00000000 -0.00225835 0.00000000 2 2 0.24229435 0.00000000 0.00018165 0.00000000 0.00003624 0.00000000 0.00018165 0.00000000 0.01758648 0.00000000 -0.00805266 0.00000000 0.00003624 0.00000000 -0.00805266 0.00000000 -0.01977259 0.00000000 2 3 -0.01059525 0.00000000 0.00022292 0.00000000 -0.00000990 0.00000000 0.00009152 0.00000000 -0.03421234 0.00000000 -0.00028924 0.00000000 0.00005683 0.00000000 -0.00028993 0.00000000 -0.03426770 0.00000000 2 4 -0.02277614 0.00000000 -0.00009490 0.00000000 -0.00018990 0.00000000 -0.00004122 0.00000000 0.01366591 0.00000000 0.00004719 0.00000000 0.00002248 0.00000000 0.00004514 0.00000000 0.01371272 0.00000000 3 1 -0.01042976 0.00000000 -0.00014328 0.00000000 -0.00004607 0.00000000 -0.00003397 0.00000000 0.01210451 0.00000000 0.00007979 0.00000000 0.00023397 0.00000000 0.00007848 0.00000000 0.01215704 0.00000000 3 2 -0.01059525 0.00000000 0.00009152 0.00000000 0.00005683 0.00000000 0.00022292 0.00000000 -0.03421234 0.00000000 -0.00028993 0.00000000 -0.00000990 0.00000000 -0.00028924 0.00000000 -0.03426770 0.00000000 3 3 0.04915869 0.00000000 -0.00003301 0.00000000 -0.00018809 0.00000000 -0.00003301 0.00000000 0.01420656 0.00000000 0.01658674 0.00000000 -0.00018809 0.00000000 0.01658674 0.00000000 0.04910452 0.00000000 3 4 -0.10436397 0.00000000 0.00003656 0.00000000 -0.00000849 0.00000000 -0.00014357 0.00000000 -0.03660524 0.00000000 -0.00001493 0.00000000 -0.00003087 0.00000000 -0.00001466 0.00000000 -0.03666670 0.00000000 4 1 -0.01321678 0.00000000 0.00009514 0.00000000 0.00001785 0.00000000 0.00002603 0.00000000 -0.03434948 0.00000000 -0.00019392 0.00000000 0.00007005 0.00000000 -0.00019571 0.00000000 -0.03562263 0.00000000 4 2 -0.02277614 0.00000000 -0.00004122 0.00000000 0.00002248 0.00000000 -0.00009490 0.00000000 0.01366591 0.00000000 0.00004514 0.00000000 -0.00018990 0.00000000 0.00004719 0.00000000 0.01371272 0.00000000 4 3 -0.10436397 0.00000000 -0.00014357 0.00000000 -0.00003087 0.00000000 0.00003656 0.00000000 -0.03660524 0.00000000 -0.00001466 0.00000000 -0.00000849 0.00000000 -0.00001493 0.00000000 -0.03666670 0.00000000 4 4 0.06605493 0.00000000 0.00006165 0.00000000 0.00014545 0.00000000 0.00006165 0.00000000 0.04694210 0.00000000 -0.00725274 0.00000000 0.00014545 0.00000000 -0.00725274 0.00000000 0.01139898 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -6.046178 [THz] = -201.678787 [cm-1] ( -0.047313 0.000000 -0.000151 0.000000 0.000089 0.000000 ) ( -0.058607 0.000000 -0.000004 0.000000 0.000106 0.000000 ) ( -0.730790 0.000000 -0.001378 0.000000 -0.000914 0.000000 ) ( -0.678431 0.000000 0.000157 0.000000 0.000890 0.000000 ) omega( 2) = -4.011160 [THz] = -133.797884 [cm-1] ( -0.000349 0.000000 -0.049780 0.000000 0.149832 0.000000 ) ( 0.000701 0.000000 -0.150910 0.000000 0.097702 0.000000 ) ( 0.001253 0.000000 -0.590981 0.000000 0.454589 0.000000 ) ( -0.000029 0.000000 -0.249446 0.000000 0.569752 0.000000 ) omega( 3) = -3.480364 [THz] = -116.092438 [cm-1] ( 0.000148 0.000000 -0.120669 0.000000 -0.232393 0.000000 ) ( -0.000014 0.000000 -0.156896 0.000000 0.031347 0.000000 ) ( -0.000059 0.000000 -0.555563 0.000000 -0.151524 0.000000 ) ( 0.000448 0.000000 -0.425731 0.000000 -0.626879 0.000000 ) omega( 4) = -2.768039 [THz] = -92.331850 [cm-1] ( -0.000325 0.000000 0.710266 0.000000 -0.260823 0.000000 ) ( 0.000283 0.000000 -0.082407 0.000000 0.443064 0.000000 ) ( 0.000234 0.000000 -0.169518 0.000000 0.278657 0.000000 ) ( -0.000880 0.000000 0.320536 0.000000 -0.123562 0.000000 ) omega( 5) = -2.620256 [THz] = -87.402337 [cm-1] ( 0.000621 0.000000 0.408392 0.000000 0.024485 0.000000 ) ( 0.000962 0.000000 -0.335755 0.000000 -0.710671 0.000000 ) ( 0.000464 0.000000 -0.353947 0.000000 -0.241404 0.000000 ) ( -0.000575 0.000000 0.118290 0.000000 0.131463 0.000000 ) omega( 6) = 2.420570 [THz] = 80.741512 [cm-1] ( 0.000482 0.000000 -0.084604 0.000000 0.327777 0.000000 ) ( 0.000037 0.000000 -0.566450 0.000000 0.217259 0.000000 ) ( -0.000378 0.000000 0.361809 0.000000 -0.348148 0.000000 ) ( 0.000073 0.000000 0.405205 0.000000 -0.317858 0.000000 ) omega( 7) = 2.848468 [THz] = 95.014661 [cm-1] ( -0.000999 0.000000 -0.209736 0.000000 -0.482629 0.000000 ) ( 0.000003 0.000000 -0.262590 0.000000 -0.055071 0.000000 ) ( -0.000029 0.000000 0.384966 0.000000 0.379319 0.000000 ) ( -0.000380 0.000000 0.381585 0.000000 0.461956 0.000000 ) omega( 8) = 5.719854 [THz] = 190.793792 [cm-1] ( -0.737512 0.000000 0.000872 0.000000 0.001427 0.000000 ) ( -0.606780 0.000000 -0.000757 0.000000 -0.001212 0.000000 ) ( 0.256935 0.000000 0.000971 0.000000 0.003822 0.000000 ) ( 0.147798 0.000000 -0.001873 0.000000 -0.003407 0.000000 ) omega( 9) = 7.289872 [THz] = 243.163961 [cm-1] ( -0.636944 0.000000 -0.002937 0.000000 0.001786 0.000000 ) ( 0.765478 0.000000 0.003130 0.000000 -0.001388 0.000000 ) ( -0.086628 0.000000 -0.011427 0.000000 0.006545 0.000000 ) ( 0.004574 0.000000 0.022318 0.000000 -0.011166 0.000000 ) omega(10) = 7.460279 [THz] = 248.848106 [cm-1] ( -0.004992 0.000000 0.082423 0.000000 -0.066331 0.000000 ) ( 0.005303 0.000000 -0.074592 0.000000 0.069265 0.000000 ) ( -0.000622 0.000000 0.339510 0.000000 -0.479071 0.000000 ) ( 0.000486 0.000000 -0.684659 0.000000 0.406028 0.000000 ) omega(11) = 7.884432 [THz] = 262.996331 [cm-1] ( 0.000070 0.000000 -0.060931 0.000000 -0.065723 0.000000 ) ( -0.002333 0.000000 0.065175 0.000000 0.076437 0.000000 ) ( 0.001756 0.000000 -0.444463 0.000000 -0.676692 0.000000 ) ( 0.001351 0.000000 0.455870 0.000000 0.344370 0.000000 ) omega(12) = 10.983380 [THz] = 366.366134 [cm-1] ( -0.003084 0.000000 0.000227 0.000000 0.000054 0.000000 ) ( -0.022352 0.000000 -0.000115 0.000000 -0.000054 0.000000 ) ( -0.675804 0.000000 -0.000537 0.000000 0.000672 0.000000 ) ( 0.736735 0.000000 0.000249 0.000000 0.000581 0.000000 ) ************************************************************************** PHonon/examples/example15/reference/co2.dm.in0000644000175000017500000000005412341332531017322 0ustar mbamba &input fildyn='dmat.co2', asr='zero-dim' / PHonon/examples/example15/reference/co2.ph.in0000644000175000017500000000032612341332531017333 0ustar mbambaNormal modes for CO2 &inputph tr2_ph=1.0d-14, prefix='CO2', amass(1)=12.010, amass(2)=15.999, outdir='/home/larrucea/tmp' epsil=.true., trans=.true., asr=.true. fildyn='dmat.co2' / 0.0 0.0 0.0 PHonon/examples/example15/reference/co2.ph.out0000644000175000017500000005043612341332531017543 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 1:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 624 624 155 33118 33118 4141 Max 626 626 157 33119 33119 4142 Sum 4997 4997 1245 264947 264947 33131 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 14.0000 a.u. unit-cell volume = 2744.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 320.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 14.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0100 tau( 1) = ( 0.40495 0.40495 0.47845 ) 2 O 15.9990 tau( 2) = ( 0.51771 0.51771 0.47833 ) 3 O 15.9990 tau( 3) = ( 0.29217 0.29217 0.47833 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 3 Sym.Ops. (with q -> -q+G ) G cutoff = 1588.7162 ( 33119 G-vectors) FFT grid: ( 80, 80, 80) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for C read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/C.pbe-hgh.UPF MD5 check sum: ed0ff1be5acbec0ee5a67afb7c79c4ea Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for O read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF MD5 check sum: 0b0df8fcf23074762ddfb0dec18a8ef5 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges as d Force / d E Atomic displacements: There are 9 irreducible representations Representation 1 1 modes - Calculated using asr Representation 2 1 modes - Calculated using asr Representation 3 1 modes - Calculated using asr Representation 4 1 modes -A To be done Representation 5 1 modes -A To be done Representation 6 1 modes -A To be done Representation 7 1 modes -A To be done Representation 8 1 modes -A To be done Representation 9 1 modes -A To be done Alpha used in Ewald sum = 2.8000 PHONON : 1.78s CPU 2.96s WALL Electric Fields Calculation iter # 1 total cpu time : 14.8 secs av.it.: 6.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-07 iter # 2 total cpu time : 26.4 secs av.it.: 14.0 thresh= 0.147E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.722E-07 iter # 3 total cpu time : 36.2 secs av.it.: 12.3 thresh= 0.269E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.819E-09 iter # 4 total cpu time : 46.9 secs av.it.: 13.3 thresh= 0.286E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.730E-11 iter # 5 total cpu time : 57.1 secs av.it.: 14.7 thresh= 0.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.313E-11 iter # 6 total cpu time : 67.8 secs av.it.: 13.7 thresh= 0.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-13 iter # 7 total cpu time : 75.4 secs av.it.: 14.7 thresh= 0.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.895E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 1.099150965 0.034158567 0.000001124 ) ( 0.034158567 1.099150965 0.000001124 ) ( -0.000008310 -0.000008310 1.065718541 ) Polarizability (a.u.)^3 Polarizability (A^3) 20.96 7.46 0.00 3.1057 1.1053 -0.0003 7.46 20.96 0.00 1.1053 3.1057 -0.0003 0.00 0.00 14.04 0.0000 0.0000 2.0809 Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 1.32753 0.92089 0.00002 ) Ey ( 0.92089 1.32753 0.00002 ) Ez ( 0.00057 0.00057 0.40520 ) atom 2 O Ex ( -0.64205 -0.45726 0.00116 ) Ey ( -0.45726 -0.64205 0.00116 ) Ez ( -0.00461 -0.00461 -0.19310 ) atom 3 O Ex ( -0.64400 -0.45828 -0.00137 ) Ey ( -0.45828 -0.64400 -0.00137 ) Ez ( 0.00502 0.00502 -0.19334 ) Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 79.7 secs av.it.: 9.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-06 iter # 2 total cpu time : 83.1 secs av.it.: 15.0 thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-06 iter # 3 total cpu time : 86.6 secs av.it.: 14.0 thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-07 iter # 4 total cpu time : 90.1 secs av.it.: 14.0 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-08 iter # 5 total cpu time : 93.7 secs av.it.: 15.0 thresh= 0.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-09 iter # 6 total cpu time : 97.2 secs av.it.: 14.0 thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-11 iter # 7 total cpu time : 100.9 secs av.it.: 15.0 thresh= 0.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.761E-13 iter # 8 total cpu time : 104.9 secs av.it.: 15.0 thresh= 0.276E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 108.6 secs av.it.: 9.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-06 iter # 2 total cpu time : 111.9 secs av.it.: 15.0 thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.141E-06 iter # 3 total cpu time : 115.5 secs av.it.: 14.0 thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-07 iter # 4 total cpu time : 119.1 secs av.it.: 14.0 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.214E-08 iter # 5 total cpu time : 122.9 secs av.it.: 15.0 thresh= 0.463E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-09 iter # 6 total cpu time : 127.3 secs av.it.: 14.0 thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.330E-11 iter # 7 total cpu time : 130.7 secs av.it.: 15.0 thresh= 0.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.761E-13 iter # 8 total cpu time : 133.8 secs av.it.: 15.0 thresh= 0.276E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 137.1 secs av.it.: 8.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-06 iter # 2 total cpu time : 140.1 secs av.it.: 14.0 thresh= 0.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.681E-08 iter # 3 total cpu time : 143.0 secs av.it.: 14.0 thresh= 0.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.912E-10 iter # 4 total cpu time : 146.3 secs av.it.: 14.0 thresh= 0.955E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-10 iter # 5 total cpu time : 149.7 secs av.it.: 15.0 thresh= 0.324E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-10 iter # 6 total cpu time : 153.0 secs av.it.: 13.0 thresh= 0.483E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12 iter # 7 total cpu time : 156.6 secs av.it.: 15.0 thresh= 0.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.626E-13 iter # 8 total cpu time : 159.4 secs av.it.: 14.0 thresh= 0.250E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-15 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation iter # 1 total cpu time : 162.7 secs av.it.: 9.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-06 iter # 2 total cpu time : 166.2 secs av.it.: 15.0 thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-06 iter # 3 total cpu time : 169.6 secs av.it.: 15.0 thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07 iter # 4 total cpu time : 173.3 secs av.it.: 13.0 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.213E-08 iter # 5 total cpu time : 176.9 secs av.it.: 14.0 thresh= 0.461E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-09 iter # 6 total cpu time : 180.6 secs av.it.: 14.0 thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-11 iter # 7 total cpu time : 184.0 secs av.it.: 15.0 thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-13 iter # 8 total cpu time : 186.9 secs av.it.: 15.0 thresh= 0.275E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation iter # 1 total cpu time : 190.1 secs av.it.: 9.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-06 iter # 2 total cpu time : 193.4 secs av.it.: 15.0 thresh= 0.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-06 iter # 3 total cpu time : 196.8 secs av.it.: 15.0 thresh= 0.376E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07 iter # 4 total cpu time : 200.2 secs av.it.: 13.0 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.213E-08 iter # 5 total cpu time : 203.5 secs av.it.: 14.0 thresh= 0.461E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-09 iter # 6 total cpu time : 206.9 secs av.it.: 14.0 thresh= 0.114E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.322E-11 iter # 7 total cpu time : 210.6 secs av.it.: 15.0 thresh= 0.179E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-13 iter # 8 total cpu time : 213.2 secs av.it.: 15.0 thresh= 0.275E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-14 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation iter # 1 total cpu time : 216.3 secs av.it.: 8.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-06 iter # 2 total cpu time : 219.7 secs av.it.: 14.0 thresh= 0.373E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.681E-08 iter # 3 total cpu time : 222.9 secs av.it.: 14.0 thresh= 0.825E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.906E-10 iter # 4 total cpu time : 226.1 secs av.it.: 14.0 thresh= 0.952E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-10 iter # 5 total cpu time : 229.3 secs av.it.: 15.0 thresh= 0.329E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.241E-10 iter # 6 total cpu time : 232.5 secs av.it.: 13.0 thresh= 0.491E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-12 iter # 7 total cpu time : 235.9 secs av.it.: 15.0 thresh= 0.319E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.611E-13 iter # 8 total cpu time : 238.4 secs av.it.: 14.0 thresh= 0.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.099150965 0.034158567 0.000001124 ) ( 0.034158567 1.099150965 0.000001124 ) ( -0.000008310 -0.000008310 1.065718541 ) Polarizability (a.u.)^3 Polarizability (A^3) 20.96 7.46 0.00 3.1057 1.1053 -0.0003 7.46 20.96 0.00 1.1053 3.1057 -0.0003 0.00 0.00 14.04 0.0000 0.0000 2.0809 Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 1.32753 0.92089 0.00002 ) Ey ( 0.92089 1.32753 0.00002 ) Ez ( 0.00057 0.00057 0.40520 ) atom 2 O Ex ( -0.64205 -0.45726 0.00116 ) Ey ( -0.45726 -0.64205 0.00116 ) Ez ( -0.00461 -0.00461 -0.19310 ) atom 3 O Ex ( -0.64400 -0.45828 -0.00137 ) Ey ( -0.45828 -0.64400 -0.00137 ) Ez ( 0.00502 0.00502 -0.19334 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -4.960792 [THz] = -165.474219 [cm-1] omega( 2) = -2.942471 [THz] = -98.150284 [cm-1] omega( 3) = -1.691658 [THz] = -56.427634 [cm-1] omega( 4) = -0.708715 [THz] = -23.640177 [cm-1] omega( 5) = -0.060463 [THz] = -2.016821 [cm-1] omega( 6) = 18.444246 [THz] = 615.233832 [cm-1] omega( 7) = 18.681006 [THz] = 623.131275 [cm-1] omega( 8) = 39.307516 [THz] = 1311.157615 [cm-1] omega( 9) = 70.453312 [THz] = 2350.069540 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = -165.5 [cm-1] --> ? omega( 2 - 2) = -98.2 [cm-1] --> ? omega( 3 - 3) = -56.4 [cm-1] --> ? omega( 4 - 4) = -23.6 [cm-1] --> ? omega( 5 - 5) = -2.0 [cm-1] --> ? omega( 6 - 6) = 615.2 [cm-1] --> A'' I+R omega( 7 - 7) = 623.1 [cm-1] --> A' I+R omega( 8 - 8) = 1311.2 [cm-1] --> A' I+R omega( 9 - 9) = 2350.1 [cm-1] --> A' I+R PHONON : 2m10.76s CPU 4m 0.67s WALL INITIALIZATION: phq_setup : 0.16s CPU 0.24s WALL ( 1 calls) phq_init : 0.86s CPU 0.97s WALL ( 1 calls) phq_init : 0.86s CPU 0.97s WALL ( 1 calls) init_vloc : 0.04s CPU 0.04s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 42.44s CPU 73.31s WALL ( 1 calls) dielec : 0.02s CPU 0.02s WALL ( 1 calls) zstar_eu : 1.00s CPU 1.05s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.08s CPU 0.17s WALL ( 1 calls) phqscf : 85.50s CPU 162.34s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.21s WALL ( 1 calls) phqscf : 85.50s CPU 162.34s WALL ( 1 calls) solve_linter : 84.67s CPU 158.01s WALL ( 6 calls) drhodv : 0.74s CPU 0.76s WALL ( 6 calls) dynmat0 : 0.08s CPU 0.17s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.05s WALL ( 1 calls) d2ionq : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.05s WALL ( 1 calls) phqscf : 85.50s CPU 162.34s WALL ( 1 calls) solve_linter : 84.67s CPU 158.01s WALL ( 6 calls) solve_linter : 84.67s CPU 158.01s WALL ( 6 calls) dvqpsi_us : 1.49s CPU 1.59s WALL ( 15 calls) ortho : 0.26s CPU 0.26s WALL ( 72 calls) cgsolve : 93.97s CPU 100.96s WALL ( 72 calls) incdrhoscf : 8.63s CPU 9.47s WALL ( 69 calls) vpsifft : 3.61s CPU 3.95s WALL ( 42 calls) dv_of_drho : 11.50s CPU 13.07s WALL ( 69 calls) mix_pot : 2.08s CPU 60.29s WALL ( 55 calls) dvqpsi_us : 1.49s CPU 1.59s WALL ( 15 calls) dvqpsi_us_on : 0.01s CPU 0.02s WALL ( 15 calls) cgsolve : 93.97s CPU 100.96s WALL ( 72 calls) ch_psi : 87.94s CPU 94.53s WALL ( 1273 calls) ch_psi : 87.94s CPU 94.53s WALL ( 1273 calls) h_psiq : 80.78s CPU 86.89s WALL ( 1273 calls) last : 5.88s CPU 6.41s WALL ( 1273 calls) h_psiq : 80.78s CPU 86.89s WALL ( 1273 calls) firstfft : 37.14s CPU 40.16s WALL ( 8292 calls) secondfft : 35.73s CPU 38.23s WALL ( 8292 calls) add_vuspsi : 1.02s CPU 1.10s WALL ( 1273 calls) incdrhoscf : 8.63s CPU 9.47s WALL ( 69 calls) General routines calbec : 2.85s CPU 3.07s WALL ( 2583 calls) fft : 7.58s CPU 8.32s WALL ( 773 calls) ffts : 0.62s CPU 0.64s WALL ( 69 calls) fftw : 80.22s CPU 86.28s WALL ( 18888 calls) davcio : 0.27s CPU 1.72s WALL ( 660 calls) write_rec : 1.69s CPU 40.79s WALL ( 61 calls) PHONON : 2m10.77s CPU 4m 0.67s WALL This run was terminated on: 16: 5:14 18Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example15/reference/plotdata_zno.dat0000644000175000017500000000066212341332531021105 0ustar mbamba 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 47.34 1.4193 0.0000 8 105.62 3.1664 0.0000 9 157.77 4.7300 0.0000 10 214.72 6.4370 0.0000 11 276.27 8.2825 0.0000 12 337.53 10.1189 0.0000 PHonon/examples/example15/reference/zno.ph.out0000644000175000017500000011635312341332531017667 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 5:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 198 198 56 4124 4124 642 Max 199 199 57 4125 4125 644 Sum 1585 1585 453 32997 32997 5143 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 0 lattice parameter (alat) = 6.3306 a.u. unit-cell volume = 342.3634 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 80.0000 Ry charge density cut-off = 320.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.33058 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.5582 0.0000 0.0000 ) a(2) = ( 0.0000 0.8660 -0.5000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.6418 0.0000 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.5774 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Zn 65.4090 tau( 1) = ( 2.01098 0.48793 -0.05136 ) 2 Zn 65.4090 tau( 2) = ( 1.23472 0.19947 0.44832 ) 3 O 15.9990 tau( 3) = ( 1.05168 0.48829 -0.05181 ) 4 O 15.9990 tau( 4) = ( 1.83025 0.19983 0.44881 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (with q -> -q+G ) G cutoff = 324.8461 ( 4125 G-vectors) FFT grid: ( 60, 40, 40) number of k points= 8 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.2886751 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 4) = ( -0.3208812 0.0000000 0.0000000), wk = 0.2500000 k( 5) = ( -0.3208812 -0.2886751 -0.5000000), wk = 0.2500000 k( 6) = ( -0.3208812 -0.5773503 0.0000000), wk = 0.2500000 k( 7) = ( 0.0000000 0.2886751 -0.5000000), wk = 0.2500000 k( 8) = ( 0.3208812 0.2886751 -0.5000000), wk = 0.2500000 PseudoPot. # 1 for Zn read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/Zn.pbe-d-hgh.UPF MD5 check sum: 813844fb6341eafe65435b20a5ecec93 Pseudo is Norm-conserving, Zval = 12.0 Generated in analytical, separable form Using radial grid of 1201 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for O read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF MD5 check sum: 0b0df8fcf23074762ddfb0dec18a8ef5 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 Atomic displacements: There are 12 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes -A To be done Representation 5 1 modes -A To be done Representation 6 1 modes -A To be done Representation 7 1 modes -A To be done Representation 8 1 modes -A To be done Representation 9 1 modes -A To be done Representation 10 1 modes -A To be done Representation 11 1 modes -A To be done Representation 12 1 modes -A To be done Alpha used in Ewald sum = 2.8000 PHONON : 0.88s CPU 1.88s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.3389E-01 0.0000E+00 iter # 1 total cpu time : 6.0 secs av.it.: 13.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-03 Pert. # 1: Fermi energy shift (Ry) = 0.5873E-01 0.0000E+00 iter # 2 total cpu time : 11.5 secs av.it.: 19.0 thresh= 0.105E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.398E-03 Pert. # 1: Fermi energy shift (Ry) = -0.2060E-01 0.0000E+00 iter # 3 total cpu time : 16.7 secs av.it.: 16.5 thresh= 0.199E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.825E-04 Pert. # 1: Fermi energy shift (Ry) = -0.5182E-03 0.0000E+00 iter # 4 total cpu time : 21.4 secs av.it.: 15.9 thresh= 0.908E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.316E-06 Pert. # 1: Fermi energy shift (Ry) = -0.3634E-02 0.0000E+00 iter # 5 total cpu time : 27.1 secs av.it.: 19.4 thresh= 0.562E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-06 Pert. # 1: Fermi energy shift (Ry) = -0.2812E-02 0.0000E+00 iter # 6 total cpu time : 32.4 secs av.it.: 17.9 thresh= 0.358E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.808E-08 Pert. # 1: Fermi energy shift (Ry) = -0.2792E-02 0.0000E+00 iter # 7 total cpu time : 37.6 secs av.it.: 18.2 thresh= 0.899E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.243E-09 Pert. # 1: Fermi energy shift (Ry) = -0.3444E-02 0.0000E+00 iter # 8 total cpu time : 43.1 secs av.it.: 18.0 thresh= 0.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.599E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2866E-02 0.0000E+00 iter # 9 total cpu time : 48.4 secs av.it.: 18.5 thresh= 0.774E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.783E-10 Pert. # 1: Fermi energy shift (Ry) = -0.3027E-02 0.0000E+00 iter # 10 total cpu time : 53.9 secs av.it.: 16.5 thresh= 0.885E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.299E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3089E-02 0.0000E+00 iter # 11 total cpu time : 59.0 secs av.it.: 18.1 thresh= 0.173E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.697E-12 Pert. # 1: Fermi energy shift (Ry) = -0.3103E-02 0.0000E+00 iter # 12 total cpu time : 64.1 secs av.it.: 17.8 thresh= 0.835E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.695E-13 Pert. # 1: Fermi energy shift (Ry) = -0.3094E-02 0.0000E+00 iter # 13 total cpu time : 69.3 secs av.it.: 18.2 thresh= 0.264E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.8099E-03 0.0000E+00 iter # 1 total cpu time : 74.6 secs av.it.: 13.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-04 Pert. # 1: Fermi energy shift (Ry) = -0.1058E-02 0.0000E+00 iter # 2 total cpu time : 80.3 secs av.it.: 20.8 thresh= 0.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-05 Pert. # 1: Fermi energy shift (Ry) = 0.6646E-03 0.0000E+00 iter # 3 total cpu time : 85.8 secs av.it.: 19.9 thresh= 0.233E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.134E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1955E-02 0.0000E+00 iter # 4 total cpu time : 91.5 secs av.it.: 19.6 thresh= 0.116E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.579E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3340E-03 0.0000E+00 iter # 5 total cpu time : 96.7 secs av.it.: 18.9 thresh= 0.761E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.872E-08 Pert. # 1: Fermi energy shift (Ry) = 0.4813E-03 0.0000E+00 iter # 6 total cpu time : 102.2 secs av.it.: 17.0 thresh= 0.934E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-09 Pert. # 1: Fermi energy shift (Ry) = -0.5687E-03 0.0000E+00 iter # 7 total cpu time : 108.3 secs av.it.: 20.0 thresh= 0.104E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2139E-03 0.0000E+00 iter # 8 total cpu time : 113.6 secs av.it.: 19.2 thresh= 0.665E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.629E-12 Pert. # 1: Fermi energy shift (Ry) = -0.1374E-03 0.0000E+00 iter # 9 total cpu time : 119.1 secs av.it.: 20.5 thresh= 0.793E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-12 Pert. # 1: Fermi energy shift (Ry) = -0.2003E-03 0.0000E+00 iter # 10 total cpu time : 124.9 secs av.it.: 20.6 thresh= 0.368E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.354E-13 Pert. # 1: Fermi energy shift (Ry) = -0.1792E-03 0.0000E+00 iter # 11 total cpu time : 131.1 secs av.it.: 19.9 thresh= 0.188E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-13 Pert. # 1: Fermi energy shift (Ry) = -0.1772E-03 0.0000E+00 iter # 12 total cpu time : 136.4 secs av.it.: 18.4 thresh= 0.160E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-13 Pert. # 1: Fermi energy shift (Ry) = -0.1794E-03 0.0000E+00 iter # 13 total cpu time : 141.9 secs av.it.: 17.4 thresh= 0.172E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.2956E-03 0.0000E+00 iter # 1 total cpu time : 146.8 secs av.it.: 13.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-04 Pert. # 1: Fermi energy shift (Ry) = -0.7568E-03 0.0000E+00 iter # 2 total cpu time : 152.6 secs av.it.: 20.4 thresh= 0.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.540E-05 Pert. # 1: Fermi energy shift (Ry) = 0.4199E-03 0.0000E+00 iter # 3 total cpu time : 158.4 secs av.it.: 19.4 thresh= 0.232E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-07 Pert. # 1: Fermi energy shift (Ry) = -0.6320E-03 0.0000E+00 iter # 4 total cpu time : 164.2 secs av.it.: 19.2 thresh= 0.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.195E-08 Pert. # 1: Fermi energy shift (Ry) = 0.1299E-03 0.0000E+00 iter # 5 total cpu time : 169.8 secs av.it.: 20.2 thresh= 0.442E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.638E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3213E-03 0.0000E+00 iter # 6 total cpu time : 174.7 secs av.it.: 16.5 thresh= 0.799E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.273E-10 Pert. # 1: Fermi energy shift (Ry) = -0.2480E-03 0.0000E+00 iter # 7 total cpu time : 181.4 secs av.it.: 20.4 thresh= 0.523E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1911E-03 0.0000E+00 iter # 8 total cpu time : 187.1 secs av.it.: 20.2 thresh= 0.157E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-11 Pert. # 1: Fermi energy shift (Ry) = 0.2491E-04 0.0000E+00 iter # 9 total cpu time : 192.6 secs av.it.: 19.5 thresh= 0.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-13 Pert. # 1: Fermi energy shift (Ry) = -0.8807E-06 0.0000E+00 iter # 10 total cpu time : 198.3 secs av.it.: 20.6 thresh= 0.130E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.548E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1125E-01 0.0000E+00 iter # 1 total cpu time : 203.0 secs av.it.: 13.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-03 Pert. # 1: Fermi energy shift (Ry) = -0.1695E-01 0.0000E+00 iter # 2 total cpu time : 208.3 secs av.it.: 19.2 thresh= 0.106E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.408E-03 Pert. # 1: Fermi energy shift (Ry) = 0.3783E-01 0.0000E+00 iter # 3 total cpu time : 213.7 secs av.it.: 16.5 thresh= 0.202E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.826E-04 Pert. # 1: Fermi energy shift (Ry) = 0.3885E-02 0.0000E+00 iter # 4 total cpu time : 218.4 secs av.it.: 16.0 thresh= 0.909E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-06 Pert. # 1: Fermi energy shift (Ry) = -0.6054E-03 0.0000E+00 iter # 5 total cpu time : 224.2 secs av.it.: 19.5 thresh= 0.564E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-06 Pert. # 1: Fermi energy shift (Ry) = 0.1044E-02 0.0000E+00 iter # 6 total cpu time : 229.6 secs av.it.: 17.8 thresh= 0.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.822E-08 Pert. # 1: Fermi energy shift (Ry) = 0.9163E-03 0.0000E+00 iter # 7 total cpu time : 235.0 secs av.it.: 17.9 thresh= 0.906E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.240E-09 Pert. # 1: Fermi energy shift (Ry) = 0.8248E-03 0.0000E+00 iter # 8 total cpu time : 241.2 secs av.it.: 18.0 thresh= 0.155E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.544E-10 Pert. # 1: Fermi energy shift (Ry) = 0.8333E-03 0.0000E+00 iter # 9 total cpu time : 247.1 secs av.it.: 18.1 thresh= 0.737E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.862E-10 Pert. # 1: Fermi energy shift (Ry) = 0.8677E-03 0.0000E+00 iter # 10 total cpu time : 251.9 secs av.it.: 16.0 thresh= 0.928E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.312E-11 Pert. # 1: Fermi energy shift (Ry) = 0.8436E-03 0.0000E+00 iter # 11 total cpu time : 257.6 secs av.it.: 18.0 thresh= 0.177E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-12 Pert. # 1: Fermi energy shift (Ry) = 0.8514E-03 0.0000E+00 iter # 12 total cpu time : 263.0 secs av.it.: 17.5 thresh= 0.833E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-13 Pert. # 1: Fermi energy shift (Ry) = 0.8539E-03 0.0000E+00 iter # 13 total cpu time : 268.1 secs av.it.: 17.8 thresh= 0.267E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.2721E-03 0.0000E+00 iter # 1 total cpu time : 273.1 secs av.it.: 13.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-04 Pert. # 1: Fermi energy shift (Ry) = 0.2546E-03 0.0000E+00 iter # 2 total cpu time : 278.8 secs av.it.: 20.6 thresh= 0.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.540E-05 Pert. # 1: Fermi energy shift (Ry) = -0.1823E-03 0.0000E+00 iter # 3 total cpu time : 284.6 secs av.it.: 19.8 thresh= 0.232E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-07 Pert. # 1: Fermi energy shift (Ry) = -0.2097E-05 0.0000E+00 iter # 4 total cpu time : 289.9 secs av.it.: 19.1 thresh= 0.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.726E-09 Pert. # 1: Fermi energy shift (Ry) = -0.2753E-03 0.0000E+00 iter # 5 total cpu time : 295.7 secs av.it.: 20.2 thresh= 0.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.545E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1079E-03 0.0000E+00 iter # 6 total cpu time : 300.7 secs av.it.: 17.4 thresh= 0.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-09 Pert. # 1: Fermi energy shift (Ry) = -0.7858E-04 0.0000E+00 iter # 7 total cpu time : 306.0 secs av.it.: 18.0 thresh= 0.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1610E-03 0.0000E+00 iter # 8 total cpu time : 312.4 secs av.it.: 20.0 thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1252E-03 0.0000E+00 iter # 9 total cpu time : 318.4 secs av.it.: 19.0 thresh= 0.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-13 Pert. # 1: Fermi energy shift (Ry) = -0.1177E-03 0.0000E+00 iter # 10 total cpu time : 324.4 secs av.it.: 20.6 thresh= 0.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.453E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.3267E-03 0.0000E+00 iter # 1 total cpu time : 329.4 secs av.it.: 13.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-04 Pert. # 1: Fermi energy shift (Ry) = 0.6234E-03 0.0000E+00 iter # 2 total cpu time : 335.0 secs av.it.: 20.4 thresh= 0.459E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.541E-05 Pert. # 1: Fermi energy shift (Ry) = -0.4048E-03 0.0000E+00 iter # 3 total cpu time : 340.8 secs av.it.: 19.4 thresh= 0.232E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-07 Pert. # 1: Fermi energy shift (Ry) = 0.6453E-03 0.0000E+00 iter # 4 total cpu time : 346.5 secs av.it.: 19.0 thresh= 0.115E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.746E-09 Pert. # 1: Fermi energy shift (Ry) = -0.5694E-03 0.0000E+00 iter # 5 total cpu time : 352.4 secs av.it.: 20.8 thresh= 0.273E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.684E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1531E-03 0.0000E+00 iter # 6 total cpu time : 358.1 secs av.it.: 17.4 thresh= 0.261E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.150E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2001E-03 0.0000E+00 iter # 7 total cpu time : 363.5 secs av.it.: 18.4 thresh= 0.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-11 Pert. # 1: Fermi energy shift (Ry) = -0.1803E-03 0.0000E+00 iter # 8 total cpu time : 371.8 secs av.it.: 20.2 thresh= 0.157E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-11 Pert. # 1: Fermi energy shift (Ry) = -0.3716E-04 0.0000E+00 iter # 9 total cpu time : 377.7 secs av.it.: 20.0 thresh= 0.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 Pert. # 1: Fermi energy shift (Ry) = -0.8024E-05 0.0000E+00 iter # 10 total cpu time : 383.7 secs av.it.: 21.2 thresh= 0.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-13 Pert. # 1: Fermi energy shift (Ry) = -0.2683E-04 0.0000E+00 iter # 11 total cpu time : 406.1 secs av.it.: 20.2 thresh= 0.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-14 End of self-consistent calculation Convergence has been achieved Representation # 7 mode # 7 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.3945E-02 0.0000E+00 iter # 1 total cpu time : 414.7 secs av.it.: 11.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-04 Pert. # 1: Fermi energy shift (Ry) = 0.1481E-01 0.0000E+00 iter # 2 total cpu time : 422.4 secs av.it.: 18.8 thresh= 0.432E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.355E-04 Pert. # 1: Fermi energy shift (Ry) = -0.1057E-01 0.0000E+00 iter # 3 total cpu time : 430.3 secs av.it.: 16.9 thresh= 0.596E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-04 Pert. # 1: Fermi energy shift (Ry) = 0.7661E-04 0.0000E+00 iter # 4 total cpu time : 437.3 secs av.it.: 15.4 thresh= 0.352E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.129E-06 Pert. # 1: Fermi energy shift (Ry) = 0.1740E-02 0.0000E+00 iter # 5 total cpu time : 444.1 secs av.it.: 18.9 thresh= 0.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-07 Pert. # 1: Fermi energy shift (Ry) = 0.1494E-02 0.0000E+00 iter # 6 total cpu time : 450.8 secs av.it.: 18.1 thresh= 0.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-08 Pert. # 1: Fermi energy shift (Ry) = 0.1053E-02 0.0000E+00 iter # 7 total cpu time : 457.2 secs av.it.: 17.0 thresh= 0.450E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.266E-09 Pert. # 1: Fermi energy shift (Ry) = 0.1631E-02 0.0000E+00 iter # 8 total cpu time : 463.2 secs av.it.: 16.9 thresh= 0.163E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1033E-02 0.0000E+00 iter # 9 total cpu time : 469.3 secs av.it.: 19.0 thresh= 0.267E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.399E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1341E-02 0.0000E+00 iter # 10 total cpu time : 475.7 secs av.it.: 17.9 thresh= 0.200E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E-12 Pert. # 1: Fermi energy shift (Ry) = 0.1337E-02 0.0000E+00 iter # 11 total cpu time : 482.2 secs av.it.: 17.8 thresh= 0.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-13 Pert. # 1: Fermi energy shift (Ry) = 0.1337E-02 0.0000E+00 iter # 12 total cpu time : 489.4 secs av.it.: 18.9 thresh= 0.216E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.341E-13 Pert. # 1: Fermi energy shift (Ry) = 0.1334E-02 0.0000E+00 iter # 13 total cpu time : 495.2 secs av.it.: 17.8 thresh= 0.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-15 End of self-consistent calculation Convergence has been achieved Representation # 8 mode # 8 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.6393E-03 0.0000E+00 iter # 1 total cpu time : 500.1 secs av.it.: 11.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.261E-05 Pert. # 1: Fermi energy shift (Ry) = 0.4197E-04 0.0000E+00 iter # 2 total cpu time : 507.9 secs av.it.: 20.6 thresh= 0.162E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06 Pert. # 1: Fermi energy shift (Ry) = 0.4764E-03 0.0000E+00 iter # 3 total cpu time : 515.0 secs av.it.: 20.2 thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.493E-08 Pert. # 1: Fermi energy shift (Ry) = 0.4536E-04 0.0000E+00 iter # 4 total cpu time : 521.8 secs av.it.: 20.1 thresh= 0.702E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.402E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2577E-03 0.0000E+00 iter # 5 total cpu time : 527.6 secs av.it.: 20.0 thresh= 0.201E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.271E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3478E-03 0.0000E+00 iter # 6 total cpu time : 532.4 secs av.it.: 16.4 thresh= 0.521E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1327E-04 0.0000E+00 iter # 7 total cpu time : 538.3 secs av.it.: 20.8 thresh= 0.208E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.299E-11 Pert. # 1: Fermi energy shift (Ry) = 0.2122E-03 0.0000E+00 iter # 8 total cpu time : 543.7 secs av.it.: 19.0 thresh= 0.173E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.777E-13 Pert. # 1: Fermi energy shift (Ry) = 0.2106E-03 0.0000E+00 iter # 9 total cpu time : 549.5 secs av.it.: 19.9 thresh= 0.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.659E-14 End of self-consistent calculation Convergence has been achieved Representation # 9 mode # 9 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.6131E-04 0.0000E+00 iter # 1 total cpu time : 554.6 secs av.it.: 11.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.261E-05 Pert. # 1: Fermi energy shift (Ry) = -0.1020E-03 0.0000E+00 iter # 2 total cpu time : 560.9 secs av.it.: 20.1 thresh= 0.162E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06 Pert. # 1: Fermi energy shift (Ry) = 0.1434E-03 0.0000E+00 iter # 3 total cpu time : 567.2 secs av.it.: 20.1 thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.488E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2409E-04 0.0000E+00 iter # 4 total cpu time : 574.2 secs av.it.: 20.0 thresh= 0.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-09 Pert. # 1: Fermi energy shift (Ry) = 0.8366E-04 0.0000E+00 iter # 5 total cpu time : 580.6 secs av.it.: 20.2 thresh= 0.150E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.483E-09 Pert. # 1: Fermi energy shift (Ry) = 0.3632E-04 0.0000E+00 iter # 6 total cpu time : 585.4 secs av.it.: 16.4 thresh= 0.220E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.268E-10 Pert. # 1: Fermi energy shift (Ry) = 0.8229E-04 0.0000E+00 iter # 7 total cpu time : 592.5 secs av.it.: 19.2 thresh= 0.517E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-10 Pert. # 1: Fermi energy shift (Ry) = 0.4225E-04 0.0000E+00 iter # 8 total cpu time : 597.7 secs av.it.: 18.1 thresh= 0.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.323E-13 Pert. # 1: Fermi energy shift (Ry) = 0.5334E-04 0.0000E+00 iter # 9 total cpu time : 603.3 secs av.it.: 20.5 thresh= 0.180E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-14 End of self-consistent calculation Convergence has been achieved Representation # 10 mode # 10 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.6256E-02 0.0000E+00 iter # 1 total cpu time : 607.8 secs av.it.: 11.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.188E-04 Pert. # 1: Fermi energy shift (Ry) = -0.1358E-01 0.0000E+00 iter # 2 total cpu time : 612.9 secs av.it.: 18.9 thresh= 0.433E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.362E-04 Pert. # 1: Fermi energy shift (Ry) = 0.8372E-02 0.0000E+00 iter # 3 total cpu time : 617.8 secs av.it.: 16.9 thresh= 0.601E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-04 Pert. # 1: Fermi energy shift (Ry) = -0.6201E-03 0.0000E+00 iter # 4 total cpu time : 622.4 secs av.it.: 15.5 thresh= 0.355E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-06 Pert. # 1: Fermi energy shift (Ry) = 0.1598E-02 0.0000E+00 iter # 5 total cpu time : 627.6 secs av.it.: 18.9 thresh= 0.358E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.183E-07 Pert. # 1: Fermi energy shift (Ry) = 0.6443E-03 0.0000E+00 iter # 6 total cpu time : 632.7 secs av.it.: 18.2 thresh= 0.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.205E-08 Pert. # 1: Fermi energy shift (Ry) = 0.7849E-03 0.0000E+00 iter # 7 total cpu time : 638.7 secs av.it.: 17.2 thresh= 0.452E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-09 Pert. # 1: Fermi energy shift (Ry) = 0.9829E-03 0.0000E+00 iter # 8 total cpu time : 643.5 secs av.it.: 16.8 thresh= 0.163E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.459E-11 Pert. # 1: Fermi energy shift (Ry) = 0.7380E-03 0.0000E+00 iter # 9 total cpu time : 649.7 secs av.it.: 18.0 thresh= 0.214E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.482E-12 Pert. # 1: Fermi energy shift (Ry) = 0.9078E-03 0.0000E+00 iter # 10 total cpu time : 656.2 secs av.it.: 18.9 thresh= 0.694E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-12 Pert. # 1: Fermi energy shift (Ry) = 0.8713E-03 0.0000E+00 iter # 11 total cpu time : 661.7 secs av.it.: 18.1 thresh= 0.415E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-13 Pert. # 1: Fermi energy shift (Ry) = 0.8676E-03 0.0000E+00 iter # 12 total cpu time : 667.4 secs av.it.: 18.8 thresh= 0.111E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.854E-14 End of self-consistent calculation Convergence has been achieved Representation # 11 mode # 11 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.9034E-03 0.0000E+00 iter # 1 total cpu time : 673.2 secs av.it.: 11.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.261E-05 Pert. # 1: Fermi energy shift (Ry) = -0.1616E-03 0.0000E+00 iter # 2 total cpu time : 679.2 secs av.it.: 20.6 thresh= 0.162E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-06 Pert. # 1: Fermi energy shift (Ry) = 0.5111E-03 0.0000E+00 iter # 3 total cpu time : 685.6 secs av.it.: 20.4 thresh= 0.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.552E-08 Pert. # 1: Fermi energy shift (Ry) = -0.8514E-04 0.0000E+00 iter # 4 total cpu time : 692.4 secs av.it.: 20.5 thresh= 0.743E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.402E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2693E-03 0.0000E+00 iter # 5 total cpu time : 698.6 secs av.it.: 17.2 thresh= 0.634E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2306E-03 0.0000E+00 iter # 6 total cpu time : 705.4 secs av.it.: 17.2 thresh= 0.479E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.748E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1596E-03 0.0000E+00 iter # 7 total cpu time : 712.7 secs av.it.: 21.0 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-10 Pert. # 1: Fermi energy shift (Ry) = 0.1690E-03 0.0000E+00 iter # 8 total cpu time : 719.2 secs av.it.: 18.0 thresh= 0.352E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-13 Pert. # 1: Fermi energy shift (Ry) = 0.1952E-03 0.0000E+00 iter # 9 total cpu time : 726.0 secs av.it.: 20.4 thresh= 0.171E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.271E-14 End of self-consistent calculation Convergence has been achieved Representation # 12 mode # 12 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1067E-03 0.0000E+00 iter # 1 total cpu time : 731.7 secs av.it.: 11.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.262E-05 Pert. # 1: Fermi energy shift (Ry) = 0.7436E-04 0.0000E+00 iter # 2 total cpu time : 738.4 secs av.it.: 20.1 thresh= 0.162E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-06 Pert. # 1: Fermi energy shift (Ry) = -0.2703E-06 0.0000E+00 iter # 3 total cpu time : 744.4 secs av.it.: 20.2 thresh= 0.334E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.500E-08 Pert. # 1: Fermi energy shift (Ry) = -0.6225E-04 0.0000E+00 iter # 4 total cpu time : 750.2 secs av.it.: 20.0 thresh= 0.707E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.343E-09 Pert. # 1: Fermi energy shift (Ry) = 0.2082E-03 0.0000E+00 iter # 5 total cpu time : 755.9 secs av.it.: 20.2 thresh= 0.185E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2967E-04 0.0000E+00 iter # 6 total cpu time : 761.7 secs av.it.: 16.2 thresh= 0.438E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-10 Pert. # 1: Fermi energy shift (Ry) = -0.5255E-04 0.0000E+00 iter # 7 total cpu time : 767.5 secs av.it.: 20.1 thresh= 0.491E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.225E-10 Pert. # 1: Fermi energy shift (Ry) = 0.6937E-05 0.0000E+00 iter # 8 total cpu time : 774.3 secs av.it.: 18.2 thresh= 0.475E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.238E-13 Pert. # 1: Fermi energy shift (Ry) = 0.5784E-05 0.0000E+00 iter # 9 total cpu time : 780.1 secs av.it.: 21.4 thresh= 0.154E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.577E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -6.046178 [THz] = -201.678787 [cm-1] omega( 2) = -4.011160 [THz] = -133.797884 [cm-1] omega( 3) = -3.480364 [THz] = -116.092438 [cm-1] omega( 4) = -2.768039 [THz] = -92.331850 [cm-1] omega( 5) = -2.620256 [THz] = -87.402337 [cm-1] omega( 6) = 2.420570 [THz] = 80.741512 [cm-1] omega( 7) = 2.848468 [THz] = 95.014661 [cm-1] omega( 8) = 5.719854 [THz] = 190.793792 [cm-1] omega( 9) = 7.289872 [THz] = 243.163961 [cm-1] omega(10) = 7.460279 [THz] = 248.848106 [cm-1] omega(11) = 7.884432 [THz] = 262.996331 [cm-1] omega(12) = 10.983380 [THz] = 366.366134 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: omega( 1 - 1) = -201.7 [cm-1] --> A I+R omega( 2 - 2) = -133.8 [cm-1] --> A I+R omega( 3 - 3) = -116.1 [cm-1] --> A I+R omega( 4 - 4) = -92.3 [cm-1] --> A I+R omega( 5 - 5) = -87.4 [cm-1] --> A I+R omega( 6 - 6) = 80.7 [cm-1] --> A I+R omega( 7 - 7) = 95.0 [cm-1] --> A I+R omega( 8 - 8) = 190.8 [cm-1] --> A I+R omega( 9 - 9) = 243.2 [cm-1] --> A I+R omega( 10 - 10) = 248.8 [cm-1] --> A I+R omega( 11 - 11) = 263.0 [cm-1] --> A I+R omega( 12 - 12) = 366.4 [cm-1] --> A I+R PHONON : 10m46.40s CPU 13m 2.23s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.10s WALL ( 1 calls) phq_init : 0.22s CPU 0.41s WALL ( 1 calls) phq_init : 0.22s CPU 0.41s WALL ( 1 calls) init_vloc : 0.06s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.08s CPU 0.17s WALL ( 1 calls) phqscf : 645.50s CPU 779.10s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.42s WALL ( 1 calls) phqscf : 645.50s CPU 779.10s WALL ( 1 calls) solve_linter : 644.68s CPU 773.86s WALL ( 12 calls) drhodv : 0.64s CPU 0.71s WALL ( 12 calls) dynmat0 : 0.08s CPU 0.17s WALL ( 1 calls) dynmat_us : 0.08s CPU 0.08s WALL ( 1 calls) d2ionq : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.08s CPU 0.08s WALL ( 1 calls) phqscf : 645.50s CPU 779.10s WALL ( 1 calls) solve_linter : 644.68s CPU 773.86s WALL ( 12 calls) solve_linter : 644.68s CPU 773.86s WALL ( 12 calls) dvqpsi_us : 3.30s CPU 3.83s WALL ( 96 calls) ortho : 1.46s CPU 1.59s WALL ( 1048 calls) cgsolve : 568.94s CPU 615.25s WALL ( 1048 calls) incdrhoscf : 31.09s CPU 33.87s WALL ( 1048 calls) vpsifft : 22.93s CPU 25.30s WALL ( 952 calls) dv_of_drho : 3.25s CPU 3.49s WALL ( 131 calls) mix_pot : 1.57s CPU 35.14s WALL ( 131 calls) ef_shift : 0.36s CPU 0.38s WALL ( 143 calls) localdos : 2.59s CPU 2.92s WALL ( 12 calls) psymdvscf : 2.47s CPU 2.76s WALL ( 131 calls) dvqpsi_us : 3.30s CPU 3.83s WALL ( 96 calls) dvqpsi_us_on : 0.17s CPU 0.16s WALL ( 96 calls) cgsolve : 568.94s CPU 615.25s WALL ( 1048 calls) ch_psi : 549.68s CPU 594.01s WALL ( 26630 calls) ch_psi : 549.68s CPU 594.01s WALL ( 26630 calls) h_psiq : 504.30s CPU 545.44s WALL ( 26630 calls) last : 44.22s CPU 47.35s WALL ( 26630 calls) h_psiq : 504.30s CPU 545.44s WALL ( 26630 calls) firstfft : 210.07s CPU 227.08s WALL ( 355877 calls) secondfft : 250.66s CPU 271.02s WALL ( 355877 calls) add_vuspsi : 15.48s CPU 17.03s WALL ( 26630 calls) incdrhoscf : 31.09s CPU 33.87s WALL ( 1048 calls) General routines calbec : 29.57s CPU 32.24s WALL ( 53820 calls) fft : 2.99s CPU 3.19s WALL ( 1717 calls) ffts : 2.58s CPU 2.84s WALL ( 1980 calls) fftw : 503.01s CPU 544.73s WALL ( 788478 calls) davcio : 1.54s CPU 2.92s WALL ( 5756 calls) write_rec : 1.52s CPU 46.97s WALL ( 143 calls) PHONON : 10m46.40s CPU 13m 2.23s WALL This run was terminated on: 16:18:42 18Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example15/reference/co2.scf.out0000644000175000017500000002514512341332531017706 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 1: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 624 624 155 33118 33118 4141 Max 626 626 157 33119 33119 4142 Sum 4997 4997 1245 264947 264947 33131 bravais-lattice index = 1 lattice parameter (alat) = 14.0000 a.u. unit-cell volume = 2744.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 14.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/C.pbe-hgh.UPF MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71 Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for O read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF MD5 check sum: 631417d4da25374a53828d646ac41374 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.01000 C( 1.00) O 6.00 15.99900 O( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.4049470 0.4049470 0.4784535 ) 2 O tau( 2) = ( 0.5177052 0.5177052 0.4783309 ) 3 O tau( 3) = ( 0.2921718 0.2921718 0.4783276 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 264947 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 4142, 8) NL pseudopotentials 0.19 Mb ( 4142, 3) Each V/rho on FFT grid 0.98 Mb ( 64000) Each G-vector array 0.25 Mb ( 33119) G-vector shells 0.01 Mb ( 1309) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 4142, 32) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 3, 8) Arrays for rho mixing 7.81 Mb ( 64000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.014798 starting charge 15.99996, renormalised to 16.00000 negative rho (up, down): 0.148E-01 0.000E+00 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.2 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.391E-02 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -74.76849090 Ry Harris-Foulkes estimate = -74.91461662 Ry estimated scf accuracy < 0.24326836 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.0 negative rho (up, down): 0.236E-02 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -74.80467213 Ry Harris-Foulkes estimate = -74.94974173 Ry estimated scf accuracy < 0.32231025 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.0 negative rho (up, down): 0.277E-03 0.000E+00 total cpu time spent up to now is 3.8 secs total energy = -74.86657742 Ry Harris-Foulkes estimate = -74.86758083 Ry estimated scf accuracy < 0.00376883 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 2.0 negative rho (up, down): 0.196E-04 0.000E+00 total cpu time spent up to now is 4.6 secs total energy = -74.86714638 Ry Harris-Foulkes estimate = -74.86724830 Ry estimated scf accuracy < 0.00030159 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 3.0 negative rho (up, down): 0.346E-06 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -74.86721758 Ry Harris-Foulkes estimate = -74.86721775 Ry estimated scf accuracy < 0.00000223 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 4.0 negative rho (up, down): 0.537E-07 0.000E+00 total cpu time spent up to now is 6.6 secs total energy = -74.86721830 Ry Harris-Foulkes estimate = -74.86721976 Ry estimated scf accuracy < 0.00000384 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.4 secs total energy = -74.86721901 Ry Harris-Foulkes estimate = -74.86721905 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 7.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33131 PWs) bands (ev): -28.4040 -27.4294 -13.1821 -11.9400 -11.7966 -11.7929 -8.2373 -8.2344 ! total energy = -74.86721904 Ry Harris-Foulkes estimate = -74.86721904 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.19544407 Ry hartree contribution = 70.85175214 Ry xc contribution = -17.17569023 Ry ewald contribution = 8.65216311 Ry convergence has been achieved in 8 iterations Writing output data file CO2.save init_run : 0.71s CPU 0.89s WALL ( 1 calls) electrons : 3.95s CPU 6.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.15s CPU 0.15s WALL ( 1 calls) potinit : 0.26s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 1.87s CPU 2.29s WALL ( 8 calls) sum_band : 0.54s CPU 0.67s WALL ( 8 calls) v_of_rho : 1.11s CPU 1.34s WALL ( 9 calls) mix_rho : 0.24s CPU 0.32s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 17 calls) cegterg : 1.86s CPU 2.28s WALL ( 8 calls) Called by *egterg: h_psi : 1.67s CPU 2.04s WALL ( 31 calls) g_psi : 0.01s CPU 0.01s WALL ( 22 calls) cdiaghg : 0.06s CPU 0.07s WALL ( 30 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.02s WALL ( 31 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 31 calls) fft : 0.82s CPU 0.96s WALL ( 98 calls) fftw : 1.66s CPU 2.03s WALL ( 474 calls) davcio : 0.00s CPU 0.01s WALL ( 8 calls) Parallel routines fft_scatter : 1.58s CPU 1.85s WALL ( 572 calls) PWSCF : 4.95s CPU 9.38s WALL This run was terminated on: 16: 1:12 18Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example15/reference/dmat.co20000644000175000017500000001427712341332531017256 0ustar mbambaDynamical matrix file 2 3 1 14.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'C ' 10946.4453480086 2 'O ' 14582.1964298742 1 1 0.4049469925 0.4049469925 0.4784534906 2 2 0.5177051833 0.5177051833 0.4783308927 3 2 0.2921717667 0.2921717667 0.4783276344 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 1.98005021 0.00000000 1.70344777 0.00000000 0.00006111 0.00000000 1.70344777 0.00000000 1.98005021 0.00000000 0.00006111 0.00000000 0.00010355 0.00000000 0.00010355 0.00000000 0.26050474 0.00000000 1 2 -0.93623623 0.00000000 -0.84733817 0.00000000 0.00974008 0.00000000 -0.84733817 0.00000000 -0.93623623 0.00000000 0.00974008 0.00000000 0.00971145 0.00000000 0.00971145 0.00000000 -0.12329382 0.00000000 1 3 -0.92995295 0.00000000 -0.84712604 0.00000000 0.00822866 0.00000000 -0.84712604 0.00000000 -0.92995295 0.00000000 0.00822866 0.00000000 0.00826141 0.00000000 0.00826141 0.00000000 -0.12245610 0.00000000 2 1 -0.99007723 0.00000000 -0.85286894 0.00000000 0.00050618 0.00000000 -0.85286894 0.00000000 -0.99007723 0.00000000 0.00050618 0.00000000 -0.00006619 0.00000000 -0.00006619 0.00000000 -0.13012129 0.00000000 2 2 0.98185056 0.00000000 0.95238575 0.00000000 -0.00978496 0.00000000 0.95238575 0.00000000 0.98185056 0.00000000 -0.00978496 0.00000000 -0.00973398 0.00000000 -0.00973398 0.00000000 0.05607400 0.00000000 2 3 -0.04561744 0.00000000 -0.10504762 0.00000000 -0.00003420 0.00000000 -0.10504762 0.00000000 -0.04561744 0.00000000 -0.00003420 0.00000000 -0.00000989 0.00000000 -0.00000989 0.00000000 0.06721891 0.00000000 3 1 -0.98997298 0.00000000 -0.85057883 0.00000000 -0.00056729 0.00000000 -0.85057883 0.00000000 -0.98997298 0.00000000 -0.00056729 0.00000000 -0.00003737 0.00000000 -0.00003737 0.00000000 -0.13038345 0.00000000 3 2 -0.04561433 0.00000000 -0.10504759 0.00000000 0.00004488 0.00000000 -0.10504759 0.00000000 -0.04561433 0.00000000 0.00004488 0.00000000 0.00002252 0.00000000 0.00002252 0.00000000 0.06721982 0.00000000 3 3 0.97557039 0.00000000 0.95217365 0.00000000 -0.00819446 0.00000000 0.95217365 0.00000000 0.97557039 0.00000000 -0.00819446 0.00000000 -0.00825151 0.00000000 -0.00825151 0.00000000 0.05523719 0.00000000 Dielectric Tensor: 1.099150964996 0.034158567333 -0.000008309826 0.034158567333 1.099150964996 -0.000008309826 0.000001124274 0.000001124274 1.065718541010 Effective Charges E-U: Z_{alpha}{s,beta} atom # 1 1.327529989056 0.920885780510 0.000018119937 0.920885780510 1.327529989056 0.000018119937 0.000570943205 0.000570943205 0.405203630231 atom # 2 -0.642048541646 -0.457256279648 0.001159341429 -0.457256279648 -0.642048541646 0.001159341429 -0.004605264011 -0.004605264011 -0.193095815541 atom # 3 -0.643998140802 -0.458281815465 -0.001374014012 -0.458281815465 -0.643998140802 -0.001374014012 0.005020181855 0.005020181855 -0.193343112582 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -4.960792 [THz] = -165.474219 [cm-1] ( -0.020949 0.000000 0.020670 0.000000 -0.000009 0.000000 ) ( 0.466287 0.000000 -0.466567 0.000000 0.000026 0.000000 ) ( -0.531202 0.000000 0.530895 0.000000 -0.000081 0.000000 ) omega( 2) = -2.942471 [THz] = -98.150284 [cm-1] ( 0.017204 0.000000 0.017305 0.000000 -0.011653 0.000000 ) ( 0.020622 0.000000 0.020829 0.000000 0.694387 0.000000 ) ( 0.014644 0.000000 0.014705 0.000000 -0.718197 0.000000 ) omega( 3) = -1.691658 [THz] = -56.427634 [cm-1] ( 0.348394 0.000000 -0.348031 0.000000 0.000012 0.000000 ) ( 0.467622 0.000000 -0.467252 0.000000 0.000122 0.000000 ) ( 0.400503 0.000000 -0.400123 0.000000 -0.000063 0.000000 ) omega( 4) = -0.708715 [THz] = -23.640177 [cm-1] ( 0.376986 0.000000 0.377358 0.000000 0.180881 0.000000 ) ( 0.383844 0.000000 0.383926 0.000000 0.192525 0.000000 ) ( 0.384081 0.000000 0.384744 0.000000 0.235408 0.000000 ) omega( 5) = -0.060463 [THz] = -2.016821 [cm-1] ( 0.143529 0.000000 0.143631 0.000000 -0.536244 0.000000 ) ( 0.144443 0.000000 0.144464 0.000000 -0.563858 0.000000 ) ( 0.144784 0.000000 0.144959 0.000000 -0.519197 0.000000 ) omega( 6) = 18.444246 [THz] = 615.233832 [cm-1] ( 0.650647 0.000000 -0.650607 0.000000 0.000054 0.000000 ) ( -0.198267 0.000000 0.198316 0.000000 -0.000022 0.000000 ) ( -0.193291 0.000000 0.193310 0.000000 -0.000014 0.000000 ) omega( 7) = 18.681006 [THz] = 623.131275 [cm-1] ( -0.009641 0.000000 -0.009719 0.000000 -0.888604 0.000000 ) ( -0.007623 0.000000 -0.007601 0.000000 0.324521 0.000000 ) ( -0.008648 0.000000 -0.008618 0.000000 0.323444 0.000000 ) omega( 8) = 39.307516 [THz] = 1311.157615 [cm-1] ( 0.000906 0.000000 0.000926 0.000000 0.001059 0.000000 ) ( 0.499911 0.000000 0.499910 0.000000 -0.004760 0.000000 ) ( -0.500057 0.000000 -0.500082 0.000000 0.003835 0.000000 ) omega( 9) = 70.453312 [THz] = 2350.069540 [cm-1] ( 0.626861 0.000000 0.626864 0.000000 -0.000929 0.000000 ) ( -0.231810 0.000000 -0.231811 0.000000 0.001627 0.000000 ) ( -0.230874 0.000000 -0.230883 0.000000 0.001381 0.000000 ) ************************************************************************** PHonon/examples/example15/reference/dynmat.mold0000644000175000017500000000401612341332531020063 0ustar mbamba[Molden Format] [FREQ] 0.00 0.00 0.00 0.00 0.00 0.00 47.34 105.62 157.77 214.72 276.27 337.53 [FR-COORD] Zn 12.73064 3.08890 -0.32514 Zn 7.81648 1.26278 2.83814 O 6.65774 3.09114 -0.32801 O 11.58656 1.26504 2.84123 [FR-NORM-COORD] vibration 1 0.00958 -0.15387 -0.12686 0.02956 0.14400 0.07613 0.00965 0.72516 0.41902 0.03016 -0.40188 -0.26228 vibration 2 -0.12390 -0.40708 -0.14448 -0.34730 0.41148 -0.01898 -0.12368 -0.21115 -0.46037 -0.34738 0.29012 0.17637 vibration 3 -0.37713 0.53674 -0.16822 -0.20864 0.14964 -0.12992 -0.37730 0.36258 0.05477 -0.20859 0.25766 -0.26807 vibration 4 0.17056 0.19929 0.48778 -0.04391 0.38350 0.26094 0.17077 0.33885 0.15659 -0.04403 0.29689 0.46646 vibration 5 0.32023 0.14048 -0.30768 0.32166 0.32595 -0.19839 0.32022 0.01752 -0.37598 0.32158 0.40241 -0.15632 vibration 6 -0.21343 -0.00471 -0.23895 0.23655 0.07201 0.50438 -0.21388 -0.45450 0.36519 0.23669 0.35142 0.12882 vibration 7 0.05642 0.05319 0.05031 -0.05779 -0.02594 0.27399 0.07754 0.01742 -0.61117 -0.07194 -0.12881 -0.71468 vibration 8 0.01307 -0.10702 -0.02520 -0.01213 -0.22086 0.04321 0.00106 0.56893 -0.12408 -0.00490 0.77156 0.05044 vibration 9 -0.27373 -0.18558 0.34093 0.27396 0.13377 -0.20090 -0.26261 -0.08251 0.06469 0.26168 0.29432 -0.63721 vibration 10 -0.19417 -0.00049 -0.00026 -0.13910 -0.00081 -0.00071 0.76432 0.01236 -0.01690 0.59820 -0.00704 0.02084 vibration 11 -0.21508 0.00233 0.01084 0.23896 0.00208 0.02069 -0.02510 0.33085 -0.63486 -0.07252 -0.34886 0.50595 vibration 12 0.08598 0.00133 0.00676 -0.12294 0.00342 0.00845 -0.59675 0.08135 -0.17821 0.74783 -0.10079 0.11602 PHonon/examples/example15/reference/zno.scf.in0000644000175000017500000000156612341332531017631 0ustar mbamba&CONTROL calculation = "scf", prefix = "ZNO", pseudo_dir = "/home/larrucea/Software/MM/espresso-5.0.2/pseudo", outdir = "/home/larrucea/tmp", / &SYSTEM ibrav=0, celldm(1) =6.330582528, nat=4, ntyp= 2, occupations='smearing', smearing='gauss', degauss=0.02, ecutwfc =80.0, !better 140 / &ELECTRONS mixing_mode='plain' mixing_beta = 0.5, startingwfc='random', conv_thr = 1.0d-8 / CELL_PARAMETERS alat 1.55820896 0.00000000 0.00000000 0.00000000 0.86602540 -0.50000000 0.00000000 0.00000000 1.00000000 ATOMIC_SPECIES Zn 65.409 Zn.pbe-d-hgh.UPF O 15.999 O.pbe-hgh.UPF ATOMIC_POSITIONS Zn 2.010975287 0.487933254 -0.051360548 Zn 1.234717421 0.199473387 0.448322227 O 1.051679030 0.488287222 -0.051814333 O 1.830251369 0.199830262 0.448810714 K_POINTS (automatic) 2 2 2 0 0 0 PHonon/examples/example15/reference/zno.dm.out0000644000175000017500000000351512341332531017653 0ustar mbamba Program DYNMAT v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16:18:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 1 processors Reading Dynamical Matrix from file dmat.zno ...Force constants read ...epsilon and Z* not read (not found on file) Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.000000E+00 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.271443E+00 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 1.000000 for Clausius-Mossotti correction 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 IR activities are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 47.34 1.4193 0.0000 8 105.62 3.1664 0.0000 9 157.77 4.7300 0.0000 10 214.72 6.4370 0.0000 11 276.27 8.2825 0.0000 12 337.53 10.1189 0.0000 DYNMAT : 0.01s CPU 0.53s WALL This run was terminated on: 16:18:43 18Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example15/reference/zno.scf.out0000644000175000017500000003655012341332531020033 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 5:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 198 198 56 4124 4124 642 Max 199 199 57 4125 4125 644 Sum 1585 1585 453 32997 32997 5143 bravais-lattice index = 0 lattice parameter (alat) = 6.3306 a.u. unit-cell volume = 342.3634 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.330583 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.558209 0.000000 0.000000 ) a(2) = ( 0.000000 0.866025 -0.500000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.641762 0.000000 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.577350 1.000000 ) PseudoPot. # 1 for Zn read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/Zn.pbe-d-hgh.UPF MD5 check sum: 2c4cf50446965f9dcd248dd8eab3483b Pseudo is Norm-conserving, Zval = 12.0 Generated in analytical, separable form Using radial grid of 1201 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for O read from file: /home/larrucea/Software/MM/espresso-5.0.2/pseudo/O.pbe-hgh.UPF MD5 check sum: 631417d4da25374a53828d646ac41374 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential Zn 12.00 65.40900 Zn( 1.00) O 6.00 15.99900 O( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Zn tau( 1) = ( 2.0109753 0.4879333 -0.0513605 ) 2 Zn tau( 2) = ( 1.2347174 0.1994734 0.4483222 ) 3 O tau( 3) = ( 1.0516790 0.4882872 -0.0518143 ) 4 O tau( 4) = ( 1.8302514 0.1998303 0.4488107 ) number of k points= 8 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.2886751 -0.5000000), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 4) = ( -0.3208812 0.0000000 0.0000000), wk = 0.2500000 k( 5) = ( -0.3208812 -0.2886751 -0.5000000), wk = 0.2500000 k( 6) = ( -0.3208812 -0.5773503 0.0000000), wk = 0.2500000 k( 7) = ( 0.0000000 0.2886751 -0.5000000), wk = 0.2500000 k( 8) = ( 0.3208812 0.2886751 -0.5000000), wk = 0.2500000 Dense grid: 32997 G-vectors FFT dimensions: ( 60, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 527, 22) NL pseudopotentials 0.24 Mb ( 527, 30) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4125) G-vector shells 0.02 Mb ( 2869) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 527, 88) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.01 Mb ( 30, 22) Arrays for rho mixing 1.46 Mb ( 12000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000584 starting charge 33.99999, renormalised to 36.00000 negative rho (up, down): 0.619E-03 0.000E+00 Starting wfc are random total cpu time spent up to now is 1.2 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.5 negative rho (up, down): 0.264E-03 0.000E+00 total cpu time spent up to now is 4.6 secs total energy = -256.95523906 Ry Harris-Foulkes estimate = -300.02285998 Ry estimated scf accuracy < 63.80464600 Ry iteration # 2 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 0.104E-03 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -289.23668573 Ry Harris-Foulkes estimate = -306.61188287 Ry estimated scf accuracy < 39.58353550 Ry iteration # 3 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 negative rho (up, down): 0.455E-04 0.000E+00 total cpu time spent up to now is 7.8 secs total energy = -292.57349447 Ry Harris-Foulkes estimate = -294.19333091 Ry estimated scf accuracy < 5.71203799 Ry iteration # 4 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 8.7 secs total energy = -291.52256705 Ry Harris-Foulkes estimate = -292.77775840 Ry estimated scf accuracy < 2.66443537 Ry iteration # 5 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 9.8 secs total energy = -291.65851422 Ry Harris-Foulkes estimate = -291.80358587 Ry estimated scf accuracy < 0.26124448 Ry iteration # 6 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 11.0 secs total energy = -291.69151263 Ry Harris-Foulkes estimate = -291.75194413 Ry estimated scf accuracy < 0.09540343 Ry iteration # 7 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.3 secs total energy = -291.73070638 Ry Harris-Foulkes estimate = -291.73944099 Ry estimated scf accuracy < 0.05192957 Ry iteration # 8 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.2 secs total energy = -291.72188276 Ry Harris-Foulkes estimate = -291.73328195 Ry estimated scf accuracy < 0.02252758 Ry iteration # 9 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 14.5 secs total energy = -291.72649633 Ry Harris-Foulkes estimate = -291.72652026 Ry estimated scf accuracy < 0.00008557 Ry iteration # 10 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.38E-07, avg # of iterations = 2.2 total cpu time spent up to now is 15.6 secs total energy = -291.72651280 Ry Harris-Foulkes estimate = -291.72651257 Ry estimated scf accuracy < 0.00000927 Ry iteration # 11 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.1 total cpu time spent up to now is 16.9 secs total energy = -291.72650222 Ry Harris-Foulkes estimate = -291.72652000 Ry estimated scf accuracy < 0.00003022 Ry iteration # 12 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18.0 secs total energy = -291.72651065 Ry Harris-Foulkes estimate = -291.72651275 Ry estimated scf accuracy < 0.00000386 Ry iteration # 13 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs total energy = -291.72651162 Ry Harris-Foulkes estimate = -291.72651167 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 80.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 20.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4091 PWs) bands (ev): -11.1496 -10.4399 1.5009 2.0963 2.1001 2.1326 2.3687 2.3724 3.4545 3.4565 3.9546 3.9577 4.3337 6.6198 6.6220 7.0101 7.3866 7.4536 7.4549 10.9695 15.1878 18.5020 k = 0.0000-0.2887-0.5000 ( 4146 PWs) bands (ev): -10.5638 -10.3330 1.4885 1.5764 2.1204 2.2822 2.6888 2.7157 3.2838 3.4962 3.5468 3.5600 3.8353 4.3046 4.6641 4.9378 6.2306 6.3830 11.7498 13.4793 14.0872 14.6133 k = 0.0000-0.5774 0.0000 ( 4146 PWs) bands (ev): -10.5651 -10.3321 1.4869 1.5790 2.1158 2.2842 2.6843 2.7155 3.2837 3.5012 3.5457 3.5601 3.8352 4.3059 4.6627 4.9406 6.2340 6.3857 11.7474 13.4797 14.0842 14.6039 k =-0.3209 0.0000 0.0000 ( 4084 PWs) bands (ev): -10.8259 -10.7794 1.5909 1.6404 2.2168 2.2220 2.2605 2.2624 3.8520 3.8525 3.9060 3.9077 5.3368 5.3939 7.0804 7.0808 7.0918 7.0928 9.7681 9.7892 16.3248 16.3752 k =-0.3209-0.2887-0.5000 ( 4128 PWs) bands (ev): -10.4545 -10.4090 1.1049 1.1260 2.4269 2.4348 2.4390 2.4829 3.7099 3.7236 3.7583 3.7866 3.9751 3.9816 5.7871 5.8228 6.1363 6.1453 12.0844 12.0886 14.5404 14.5574 k =-0.3209-0.5774 0.0000 ( 4128 PWs) bands (ev): -10.4551 -10.4090 1.1058 1.1267 2.4264 2.4308 2.4387 2.4831 3.7143 3.7218 3.7584 3.7864 3.9753 3.9813 5.7925 5.8218 6.1381 6.1432 12.0849 12.0927 14.5344 14.5522 k = 0.0000 0.2887-0.5000 ( 4146 PWs) bands (ev): -10.5650 -10.3320 1.4859 1.5780 2.1194 2.2824 2.6868 2.7182 3.2829 3.4977 3.5470 3.5578 3.8337 4.3049 4.6660 4.9395 6.2323 6.3856 11.7481 13.4829 14.0829 14.6015 k = 0.3209 0.2887-0.5000 ( 4128 PWs) bands (ev): -10.4547 -10.4091 1.1051 1.1263 2.4286 2.4331 2.4406 2.4818 3.7102 3.7233 3.7568 3.7852 3.9758 3.9824 5.7892 5.8243 6.1351 6.1437 12.0884 12.0926 14.5336 14.5508 the Fermi energy is 7.5247 ev ! total energy = -291.72651165 Ry Harris-Foulkes estimate = -291.72651165 Ry estimated scf accuracy < 6.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -128.90119369 Ry hartree contribution = 98.79730740 Ry xc contribution = -48.51428130 Ry ewald contribution = -213.10415412 Ry smearing contrib. (-TS) = -0.00418994 Ry convergence has been achieved in 14 iterations Writing output data file ZNO.save init_run : 0.69s CPU 0.97s WALL ( 1 calls) electrons : 15.50s CPU 18.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.26s CPU 0.27s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 13.30s CPU 14.25s WALL ( 14 calls) sum_band : 1.60s CPU 1.72s WALL ( 14 calls) v_of_rho : 0.34s CPU 0.39s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.11s WALL ( 232 calls) cegterg : 13.04s CPU 13.94s WALL ( 112 calls) Called by *egterg: h_psi : 9.91s CPU 10.58s WALL ( 430 calls) g_psi : 0.06s CPU 0.05s WALL ( 310 calls) cdiaghg : 1.54s CPU 1.65s WALL ( 422 calls) Called by h_psi: add_vuspsi : 0.18s CPU 0.19s WALL ( 430 calls) General routines calbec : 0.32s CPU 0.40s WALL ( 430 calls) fft : 0.30s CPU 0.37s WALL ( 164 calls) fftw : 10.35s CPU 10.95s WALL ( 18038 calls) davcio : 0.10s CPU 0.08s WALL ( 344 calls) Parallel routines fft_scatter : 6.08s CPU 6.39s WALL ( 18202 calls) PWSCF : 16.48s CPU 22.68s WALL This run was terminated on: 16: 5:38 18Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example15/reference/co2.scf.in0000644000175000017500000000115412341332531017477 0ustar mbamba&CONTROL calculation = "scf", prefix = "CO2", pseudo_dir = "/home/larrucea/Software/MM/espresso-5.0.2/pseudo", outdir = "/home/larrucea/tmp", / &SYSTEM ibrav = 1, celldm(1) =14.0, nat = 3, ntyp = 2, ecutwfc = 80.D0, !better 120 / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.7, / &IONS / ATOMIC_SPECIES C 12.010 C.pbe-hgh.UPF O 15.999 O.pbe-hgh.UPF ATOMIC_POSITIONS (angstrom) C 3.000042068 3.000042068 3.544613556 O 3.835408973 3.835408973 3.543705292 O 2.164548959 2.164548959 3.543681153 K_POINTS (automatic) 1 1 1 0 0 0 PHonon/examples/example15/reference/co2.dm.out0000644000175000017500000000343512341332531017531 0ustar mbamba Program DYNMAT v.5.0.2 (svn rev. 9392) starts on 18Dec2013 at 16: 5:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 1 processors Reading Dynamical Matrix from file dmat.co2 ...Force constants read ...epsilon and Z* read Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.484612E+00 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.133996E+01 A direction for q was not specified:TO-LO splitting will be absent Max |d(i,j)-d*(j,i)| = 0.000271 Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1766% Polarizability (A^3 units) multiply by 0.971500 for Clausius-Mossotti correction 3.208297 1.105293 -0.000269 1.105293 3.208297 -0.000269 0.000036 0.000036 2.126501 IR activities are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 -847.61 -25.4106 0.0282 2 -27.62 -0.8281 0.0000 3 0.09 0.0027 0.0000 4 19.49 0.5843 0.0000 5 80.13 2.4022 0.0000 6 589.58 17.6751 0.0441 7 621.85 18.6425 0.4203 8 1323.09 39.6652 0.0030 9 2354.31 70.5805 13.0965 DYNMAT : 0.01s CPU 0.29s WALL This run was terminated on: 16: 5:14 18Dec2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example15/reference/plot_command_co2.cmd0000644000175000017500000000074112341332531021617 0ustar mbamba set lmargin 8 set rmargin 3 set multiplot set key left top set origin 0.0,0.5 set size 1,0.5 set yrange [0:] set format x "" set tmargin 1 plot 'plotdata_co2.dat' u ($2):($3) title ' CO2-RAMAN' w i lw 2 set key left bottom set origin 0.0,0.0 set size 1,0.587 set yrange [0:] reverse set format x set xlabel "Wavenumber [cm-1]" set bmargin 3 set ylabel "Intensity" offset 0,5 plot 'plotdata_co2.dat' u ($2):($4) title 'CO2-IR' w i lw 2 lc 2 set nomultiplot PHonon/examples/example15/reference/dynmat.out0000644000175000017500000001102712341332531017737 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = 0.000000 [THz] = -0.000009 [cm-1] ( 0.009580 0.000000 -0.153871 0.000000 -0.126865 0.000000 ) ( 0.029558 0.000000 0.144000 0.000000 0.076128 0.000000 ) ( 0.009646 0.000000 0.725160 0.000000 0.419018 0.000000 ) ( 0.030163 0.000000 -0.401877 0.000000 -0.262281 0.000000 ) omega( 2) = 0.000000 [THz] = -0.000004 [cm-1] ( -0.123902 0.000000 -0.407081 0.000000 -0.144479 0.000000 ) ( -0.347296 0.000000 0.411481 0.000000 -0.018977 0.000000 ) ( -0.123680 0.000000 -0.211150 0.000000 -0.460366 0.000000 ) ( -0.347383 0.000000 0.290119 0.000000 0.176365 0.000000 ) omega( 3) = 0.000000 [THz] = -0.000003 [cm-1] ( -0.377134 0.000000 0.536736 0.000000 -0.168221 0.000000 ) ( -0.208636 0.000000 0.149645 0.000000 -0.129920 0.000000 ) ( -0.377304 0.000000 0.362585 0.000000 0.054775 0.000000 ) ( -0.208587 0.000000 0.257657 0.000000 -0.268073 0.000000 ) omega( 4) = 0.000000 [THz] = 0.000002 [cm-1] ( 0.170559 0.000000 0.199292 0.000000 0.487776 0.000000 ) ( -0.043909 0.000000 0.383504 0.000000 0.260942 0.000000 ) ( 0.170767 0.000000 0.338852 0.000000 0.156591 0.000000 ) ( -0.044026 0.000000 0.296894 0.000000 0.466461 0.000000 ) omega( 5) = 0.000000 [THz] = 0.000004 [cm-1] ( 0.320232 0.000000 0.140481 0.000000 -0.307676 0.000000 ) ( 0.321656 0.000000 0.325953 0.000000 -0.198393 0.000000 ) ( 0.320219 0.000000 0.017519 0.000000 -0.375978 0.000000 ) ( 0.321576 0.000000 0.402406 0.000000 -0.156320 0.000000 ) omega( 6) = 0.000000 [THz] = 0.000008 [cm-1] ( -0.213431 0.000000 -0.004715 0.000000 -0.238952 0.000000 ) ( 0.236547 0.000000 0.072010 0.000000 0.504382 0.000000 ) ( -0.213882 0.000000 -0.454497 0.000000 0.365187 0.000000 ) ( 0.236688 0.000000 0.351418 0.000000 0.128823 0.000000 ) omega( 7) = 1.419347 [THz] = 47.344315 [cm-1] ( 0.056424 0.000000 0.053191 0.000000 0.050312 0.000000 ) ( -0.057794 0.000000 -0.025945 0.000000 0.273989 0.000000 ) ( 0.077537 0.000000 0.017416 0.000000 -0.611166 0.000000 ) ( -0.071936 0.000000 -0.128807 0.000000 -0.714680 0.000000 ) omega( 8) = 3.166425 [THz] = 105.620578 [cm-1] ( 0.013065 0.000000 -0.107020 0.000000 -0.025201 0.000000 ) ( -0.012128 0.000000 -0.220862 0.000000 0.043213 0.000000 ) ( 0.001063 0.000000 0.568930 0.000000 -0.124081 0.000000 ) ( -0.004896 0.000000 0.771556 0.000000 0.050443 0.000000 ) omega( 9) = 4.729964 [THz] = 157.774610 [cm-1] ( -0.273729 0.000000 -0.185578 0.000000 0.340932 0.000000 ) ( 0.273956 0.000000 0.133770 0.000000 -0.200895 0.000000 ) ( -0.262614 0.000000 -0.082514 0.000000 0.064690 0.000000 ) ( 0.261682 0.000000 0.294323 0.000000 -0.637205 0.000000 ) omega(10) = 6.437040 [THz] = 214.716539 [cm-1] ( -0.194166 0.000000 -0.000494 0.000000 -0.000257 0.000000 ) ( -0.139105 0.000000 -0.000806 0.000000 -0.000706 0.000000 ) ( 0.764319 0.000000 0.012359 0.000000 -0.016895 0.000000 ) ( 0.598200 0.000000 -0.007043 0.000000 0.020835 0.000000 ) omega(11) = 8.282457 [THz] = 276.273037 [cm-1] ( -0.215085 0.000000 0.002327 0.000000 0.010838 0.000000 ) ( 0.238963 0.000000 0.002077 0.000000 0.020694 0.000000 ) ( -0.025101 0.000000 0.330849 0.000000 -0.634859 0.000000 ) ( -0.072523 0.000000 -0.348857 0.000000 0.505947 0.000000 ) omega(12) = 10.118885 [THz] = 337.529685 [cm-1] ( 0.085985 0.000000 0.001333 0.000000 0.006760 0.000000 ) ( -0.122938 0.000000 0.003422 0.000000 0.008452 0.000000 ) ( -0.596754 0.000000 0.081346 0.000000 -0.178214 0.000000 ) ( 0.747831 0.000000 -0.100786 0.000000 0.116020 0.000000 ) ************************************************************************** PHonon/examples/example15/reference/plot_command_zno.cmd0000644000175000017500000000073712341332531021747 0ustar mbamba set lmargin 8 set rmargin 3 set multiplot set key left top set origin 0.0,0.5 set size 1,0.5 set yrange [0:] set format x "" set tmargin 1 plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2 set key left bottom set origin 0.0,0.0 set size 1,0.587 set yrange [0:] reverse set format x set xlabel "Frequency [cm-1]" set bmargin 3 set ylabel "Intensity" offset 0,5 plot 'plotdata_zno.dat' u ($2):($4) title 'ZnO-IR' w i lw 2 lc 2 set nomultiplot PHonon/examples/example15/reference/zno.ph.in0000644000175000017500000000033412341332531017455 0ustar mbambaNormal modes for Wurtzite &inputph tr2_ph=1.0d-14, prefix='ZNO', amass(1)=65.409, amass(2)=15.999, outdir='/home/larrucea/tmp' epsil=.false., trans=.true., asr=.true. fildyn='dmat.zno' / 0.0 0.0 0.0 PHonon/examples/example15/reference/plotdata_co2.dat0000644000175000017500000000050612341332531020757 0ustar mbamba 1 -847.61 -25.4106 0.0282 2 -27.62 -0.8281 0.0000 3 0.09 0.0027 0.0000 4 19.49 0.5843 0.0000 5 80.13 2.4022 0.0000 6 589.58 17.6751 0.0441 7 621.85 18.6425 0.4203 8 1323.09 39.6652 0.0030 9 2354.31 70.5805 13.0965 PHonon/examples/GRID_recover_example/0000755000175000017500000000000012341332543016142 5ustar mbambaPHonon/examples/GRID_recover_example/README0000644000175000017500000000062212341332531017017 0ustar mbambaThis example illustrate the possibility to recover a ph.x calculation made on a GRID or using images. run_example tests the calculation of the phonon dispersion on the GRID and is similar to example of GRID_example. The calculation is however stopped with max_seconds and recovered. run_example_2 tests the same calculation made in Image_example recovering a calculation that uses the images feature. PHonon/examples/GRID_recover_example/run_example0000755000175000017500000002071412341332531020410 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion on a GRID" $ECHO "for AlAs in zincblende structure. Both q-points and irreps are split." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x plotband.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph0/alas* for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do rm -rf $TMP_DIR/$q.$irr done done $ECHO " done" PREFIX='alas' # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='$PREFIX', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.prep.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, start_irr=0, last_irr=0, outdir='$TMP_DIR/', fildyn='$PREFIX.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.prep.in > alas.ph.prep.out check_failure $? $ECHO " done" for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do cat > alas.ph.in.$q.$irr << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q start_irr=$irr last_irr=$irr max_seconds=0.5, recover=.true., amass(1)=26.98, amass(2)=74.92, outdir="$TMP_DIR/$q.$irr", fildyn='$PREFIX.dyn', / EOF mkdir $TMP_DIR/$q.$irr cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/$q.$irr mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave cp -r $TMP_DIR/_ph0/$PREFIX.phsave/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave $ECHO " running the phonon calculation for q= " $q " irr=" $irr "...\c" $PH_COMMAND < alas.ph.in.$q.$irr > alas.ph.out.$q.$irr $ECHO " done" done done # # redo the previous calculation another time to complete the # unfinished calculations # for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do cat > alas.ph.rec.in.$q.$irr << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q start_irr=$irr last_irr=$irr recover=.true., amass(1)=26.98, amass(2)=74.92, outdir="$TMP_DIR/$q.$irr", fildyn='$PREFIX.dyn', / EOF $ECHO " recovering the phonon calculation for q= " $q " irr=" $irr "...\c" $PH_COMMAND < alas.ph.rec.in.$q.$irr > alas.ph.rec.out.$q.$irr $ECHO " done" done done # # Collecting all results in a single directory: # for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do \cp -f $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave/dynmat.$q.$irr.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null done # # collect also the representation 0 (contribution to the dynamical # matrix independent from the induced charge). # \cp -f $TMP_DIR/$q.1/_ph0/$PREFIX.phsave/dynmat.$q.0.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null done # # cp electric field part # \cp -f $TMP_DIR/1.1/_ph0/$PREFIX.phsave/tensors.xml $TMP_DIR/_ph0/$PREFIX.phsave cat > alas.ph.collect.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, recover=.true., outdir='$TMP_DIR/', fildyn='$PREFIX.dyn', / EOF $ECHO " running the phonon calculation to collect the results...\c" $PH_COMMAND < alas.ph.collect.in > alas.ph.collect.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp <> matrix makepattern /Pat1 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} >> matrix makepattern /Pat2 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L 8 8 L 8 0 L 0 0 L fill} >> matrix makepattern /Pat3 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L 0 12 M 12 0 L stroke} >> matrix makepattern /Pat4 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L 0 -4 M 12 8 L stroke} >> matrix makepattern /Pat5 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L 0 12 M 8 -4 L 4 12 M 10 0 L stroke} >> matrix makepattern /Pat6 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} >> matrix makepattern /Pat7 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L 12 0 M -4 8 L 12 4 M 0 10 L stroke} >> matrix makepattern /Pat8 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L -4 0 M 12 8 L -4 4 M 8 10 L stroke} >> matrix makepattern /Pat9 exch def /Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def /Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def /Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def /Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def /Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def /Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def /Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def } def % % %End of PostScript Level 2 code % /PatternBgnd { TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse } def % % Substitute for Level 2 pattern fill codes with % grayscale if Level 2 support is not selected. % /Level1PatternFill { /Pattern1 {0.250 Density} bind def /Pattern2 {0.500 Density} bind def /Pattern3 {0.750 Density} bind def /Pattern4 {0.125 Density} bind def /Pattern5 {0.375 Density} bind def /Pattern6 {0.625 Density} bind def /Pattern7 {0.875 Density} bind def } def % % Now test for support of Level 2 code % Level1 {Level1PatternFill} {Level2PatternFill} ifelse % /Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall currentdict end definefont pop % % Encoding for ISO-8859-15 (also called Latin9) % /reencodeISO15 { dup dup findfont dup length dict begin { 1 index /FID ne { def }{ pop pop } ifelse } forall currentdict /CharStrings known { CharStrings /Idieresis known { /Encoding ISOLatin15Encoding def } if } if currentdict end definefont } def /ISOLatin15Encoding [ /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /space/exclam/quotedbl/numbersign/dollar/percent/ampersand/quoteright /parenleft/parenright/asterisk/plus/comma/minus/period/slash /zero/one/two/three/four/five/six/seven/eight/nine/colon/semicolon /less/equal/greater/question/at/A/B/C/D/E/F/G/H/I/J/K/L/M/N /O/P/Q/R/S/T/U/V/W/X/Y/Z/bracketleft/backslash/bracketright /asciicircum/underscore/quoteleft/a/b/c/d/e/f/g/h/i/j/k/l/m /n/o/p/q/r/s/t/u/v/w/x/y/z/braceleft/bar/braceright/asciitilde /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/dotlessi/grave/acute/circumflex/tilde/macron/breve /dotaccent/dieresis/.notdef/ring/cedilla/.notdef/hungarumlaut /ogonek/caron/space/exclamdown/cent/sterling/Euro/yen/Scaron /section/scaron/copyright/ordfeminine/guillemotleft/logicalnot /hyphen/registered/macron/degree/plusminus/twosuperior/threesuperior /Zcaron/mu/paragraph/periodcentered/zcaron/onesuperior/ordmasculine /guillemotright/OE/oe/Ydieresis/questiondown /Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla /Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex /Idieresis/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis /multiply/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute /Thorn/germandbls/agrave/aacute/acircumflex/atilde/adieresis /aring/ae/ccedilla/egrave/eacute/ecircumflex/edieresis/igrave /iacute/icircumflex/idieresis/eth/ntilde/ograve/oacute/ocircumflex /otilde/odieresis/divide/oslash/ugrave/uacute/ucircumflex/udieresis /yacute/thorn/ydieresis ] def /MFshow { { dup 5 get 3 ge { 5 get 3 eq {gsave} {grestore} ifelse } {dup dup 0 get findfont exch 1 get scalefont setfont [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 get exch 4 get {Gshow} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop pop aload pop M} ifelse }ifelse }ifelse } ifelse } forall} def /Gswidth {dup type /stringtype eq {stringwidth} {pop (n) stringwidth} ifelse} def /MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont 6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def /MLshow { currentpoint stroke M 0 exch R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /MRshow { currentpoint stroke M exch dup MFwidth neg 3 -1 roll R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /MCshow { currentpoint stroke M exch dup MFwidth -2 div 3 -1 roll R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /XYsave { [( ) 1 2 true false 3 ()] } bind def /XYrestore { [( ) 1 2 true false 4 ()] } bind def /Helvetica reencodeISO15 def end %%EndProlog %%Page: 1 1 gnudict begin gsave doclip 50 50 translate 0.100 0.100 scale 90 rotate 0 -5040 translate 0 setgray newpath (Helvetica) findfont 200 scalefont setfont 1.000 UL LTb 1220 840 M 63 0 V 5616 0 R -63 0 V stroke 1100 840 M [ [(Helvetica) 200.0 0.0 true true 0 ( 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MATDYN v.5.0.2 starts on 25Jan2013 at 10:54:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 MATDYN : 0.24s CPU 0.25s WALL This run was terminated on: 10:54:49 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/alas.dyn30000644000175000017500000001374012341332531022042 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.23693678 0.00000000 -0.03075325 0.00000000 0.03075325 0.00000000 -0.03075325 0.00000000 0.23693678 0.00000000 -0.03075325 0.00000000 0.03075325 0.00000000 -0.03075325 0.00000000 0.23693678 0.00000000 1 2 -0.10932483 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 2 1 -0.10932483 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 2 2 0.23205591 0.00000000 -0.02363339 0.00000000 0.02363339 0.00000000 -0.02363339 0.00000000 0.23205591 0.00000000 -0.02363339 0.00000000 0.02363339 0.00000000 -0.02363339 0.00000000 0.23205591 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.23693678 0.00000000 -0.03075325 0.00000000 -0.03075325 0.00000000 -0.03075325 0.00000000 0.23693678 0.00000000 0.03075325 0.00000000 -0.03075325 0.00000000 0.03075325 0.00000000 0.23693678 0.00000000 1 2 -0.10932483 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.10932483 0.00000000 2 1 -0.10932483 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.10932483 0.00000000 2 2 0.23205591 0.00000000 -0.02363339 0.00000000 -0.02363339 0.00000000 -0.02363339 0.00000000 0.23205591 0.00000000 0.02363339 0.00000000 -0.02363339 0.00000000 0.02363339 0.00000000 0.23205591 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.23693678 0.00000000 0.03075325 0.00000000 -0.03075325 0.00000000 0.03075325 0.00000000 0.23693678 0.00000000 -0.03075325 0.00000000 -0.03075325 0.00000000 -0.03075325 0.00000000 0.23693678 0.00000000 1 2 -0.10932483 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.10932483 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 2 1 -0.10932483 0.00000000 0.08030912 0.00000000 -0.08030912 0.00000000 0.08030912 0.00000000 -0.10932483 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.10932483 0.00000000 2 2 0.23205591 0.00000000 0.02363339 0.00000000 -0.02363339 0.00000000 0.02363339 0.00000000 0.23205591 0.00000000 -0.02363339 0.00000000 -0.02363339 0.00000000 -0.02363339 0.00000000 0.23205591 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 -0.500000000 ) 1 1 0.23693678 0.00000000 0.03075325 0.00000000 0.03075325 0.00000000 0.03075325 0.00000000 0.23693678 0.00000000 0.03075325 0.00000000 0.03075325 0.00000000 0.03075325 0.00000000 0.23693678 0.00000000 1 2 0.10932483 -0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 0.10932483 -0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 -0.08030912 0.00000000 0.10932483 -0.00000000 2 1 0.10932483 0.00000000 -0.08030912 -0.00000000 -0.08030912 -0.00000000 -0.08030912 -0.00000000 0.10932483 0.00000000 -0.08030912 -0.00000000 -0.08030912 -0.00000000 -0.08030912 -0.00000000 0.10932483 0.00000000 2 2 0.23205591 0.00000000 0.02363339 0.00000000 0.02363339 0.00000000 0.02363339 0.00000000 0.23205591 0.00000000 0.02363339 0.00000000 0.02363339 0.00000000 0.02363339 0.00000000 0.23205591 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.021584 [THz] = 67.432787 [cm-1] ( -0.502265 0.000000 -0.477858 0.000000 0.024407 -0.000000 ) ( -0.521504 0.000000 -0.496163 0.000000 0.025342 -0.000000 ) omega( 2) = 2.021584 [THz] = 67.432787 [cm-1] ( -0.261800 0.000000 0.304074 0.000000 0.565874 0.000000 ) ( -0.271829 0.000000 0.315722 0.000000 0.587550 0.000000 ) omega( 3) = 6.497150 [THz] = 216.721581 [cm-1] ( -0.141745 0.000000 0.141745 0.000000 -0.141745 0.000000 ) ( 0.559680 0.000000 -0.559680 0.000000 0.559680 0.000000 ) omega( 4) = 10.940501 [THz] = 364.935846 [cm-1] ( -0.701633 0.000000 -0.628477 0.000000 0.073157 -0.000000 ) ( 0.243349 -0.000000 0.217976 -0.000000 -0.025373 0.000000 ) omega( 5) = 10.940501 [THz] = 364.935846 [cm-1] ( 0.320614 0.000000 -0.447325 0.000000 -0.767939 0.000000 ) ( -0.111199 0.000000 0.155147 0.000000 0.266346 0.000000 ) omega( 6) = 11.550408 [THz] = 385.280131 [cm-1] ( 0.574964 0.000000 -0.574964 0.000000 0.574964 0.000000 ) ( 0.052439 0.000000 -0.052439 0.000000 0.052439 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/matdyn.out0000644000175000017500000000152112341332531022342 0ustar mbamba Program MATDYN v.5.0.2 starts on 25Jan2013 at 10:54:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 MATDYN : 0.06s CPU 0.06s WALL This run was terminated on: 10:54:48 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/alas.ph.out0000644000175000017500000015352512341332531022410 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:54:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 2 R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 2 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 0 and my work is about 165 scf runs. I calculate: q point number 1, representations: 0 1 2 q point number 2, representations: 0 1 2 3 4 q point number 3, representations: 0 1 2 3 4 q point number 4, representations: 0 1 2 3 4 5 6 q point number 5, representations: 0 1 2 3 4 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.40s CPU 0.44s WALL Electric Fields Calculation iter # 1 total cpu time : 0.6 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06 iter # 2 total cpu time : 0.7 secs av.it.: 9.3 thresh= 1.152E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08 iter # 3 total cpu time : 0.7 secs av.it.: 9.3 thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.400E-10 iter # 4 total cpu time : 0.8 secs av.it.: 9.8 thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12 iter # 5 total cpu time : 0.9 secs av.it.: 8.8 thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742266399 0.000000000 -0.000000000 ) ( 0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 -0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( -0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( 0.00000 0.00000 -3.23358 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.661E-07 iter # 2 total cpu time : 1.1 secs av.it.: 9.7 thresh= 6.827E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.268E-08 iter # 3 total cpu time : 1.2 secs av.it.: 9.7 thresh= 1.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.805E-11 iter # 4 total cpu time : 1.3 secs av.it.: 9.5 thresh= 6.168E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.135E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-08 iter # 2 total cpu time : 1.5 secs av.it.: 9.8 thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.252E-10 iter # 3 total cpu time : 1.6 secs av.it.: 9.5 thresh= 1.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-11 iter # 4 total cpu time : 1.6 secs av.it.: 9.5 thresh= 5.485E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-12 iter # 5 total cpu time : 1.7 secs av.it.: 9.5 thresh= 1.139E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.619E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742266399 0.000000000 -0.000000000 ) ( 0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 -0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( -0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( 0.00000 0.00000 -3.23358 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.208030 [THz] = 6.939128 [cm-1] omega( 2) = 0.208030 [THz] = 6.939128 [cm-1] omega( 3) = 0.208030 [THz] = 6.939128 [cm-1] omega( 4) = 11.258361 [THz] = 375.538498 [cm-1] omega( 5) = 11.258361 [THz] = 375.538498 [cm-1] omega( 6) = 11.258361 [THz] = 375.538498 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.9 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.0000 0.5000-0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.99s CPU 2.21s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03 iter # 2 total cpu time : 2.4 secs av.it.: 7.6 thresh= 5.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-02 iter # 3 total cpu time : 2.4 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.298E-06 iter # 4 total cpu time : 2.5 secs av.it.: 7.2 thresh= 2.510E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-07 iter # 5 total cpu time : 2.6 secs av.it.: 7.6 thresh= 3.709E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.411E-09 iter # 6 total cpu time : 2.7 secs av.it.: 6.9 thresh= 8.007E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.614E-10 iter # 7 total cpu time : 2.7 secs av.it.: 7.2 thresh= 2.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.659E-11 iter # 8 total cpu time : 2.8 secs av.it.: 7.2 thresh= 6.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.527E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.517E-04 iter # 2 total cpu time : 3.0 secs av.it.: 7.6 thresh= 2.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.932E-03 iter # 3 total cpu time : 3.0 secs av.it.: 6.2 thresh= 7.702E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.181E-07 iter # 4 total cpu time : 3.1 secs av.it.: 8.2 thresh= 4.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.473E-09 iter # 5 total cpu time : 3.2 secs av.it.: 8.0 thresh= 9.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.616E-09 iter # 6 total cpu time : 3.3 secs av.it.: 6.9 thresh= 5.115E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-10 iter # 7 total cpu time : 3.4 secs av.it.: 7.6 thresh= 1.515E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-11 iter # 8 total cpu time : 3.4 secs av.it.: 7.5 thresh= 4.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.379E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 3.6 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06 iter # 2 total cpu time : 3.8 secs av.it.: 9.2 thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.098E-08 iter # 3 total cpu time : 3.9 secs av.it.: 9.2 thresh= 3.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.892E-11 iter # 4 total cpu time : 4.1 secs av.it.: 9.2 thresh= 9.430E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.656E-12 iter # 5 total cpu time : 4.3 secs av.it.: 9.1 thresh= 1.287E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.867E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.4 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-07 iter # 2 total cpu time : 4.6 secs av.it.: 9.4 thresh= 3.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.510E-09 iter # 3 total cpu time : 4.8 secs av.it.: 9.2 thresh= 6.716E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.324E-10 iter # 4 total cpu time : 5.0 secs av.it.: 9.1 thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.944E-12 iter # 5 total cpu time : 5.1 secs av.it.: 8.9 thresh= 2.635E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.767015 [THz] = 58.941293 [cm-1] omega( 2) = 1.767015 [THz] = 58.941293 [cm-1] omega( 3) = 4.537017 [THz] = 151.338610 [cm-1] omega( 4) = 11.004503 [THz] = 367.070710 [cm-1] omega( 5) = 11.004503 [THz] = 367.070710 [cm-1] omega( 6) = 12.135803 [THz] = 404.806812 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.4 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.5 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.80s CPU 5.48s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.5 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.570E-04 iter # 2 total cpu time : 5.6 secs av.it.: 8.2 thresh= 1.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-03 iter # 3 total cpu time : 5.6 secs av.it.: 7.4 thresh= 3.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.287E-08 iter # 4 total cpu time : 5.7 secs av.it.: 8.0 thresh= 2.299E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.135E-09 iter # 5 total cpu time : 5.7 secs av.it.: 7.4 thresh= 9.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.322E-11 iter # 6 total cpu time : 5.8 secs av.it.: 8.4 thresh= 6.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.540E-12 iter # 7 total cpu time : 5.8 secs av.it.: 8.0 thresh= 2.131E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.125E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 5.8 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.801E-05 iter # 2 total cpu time : 5.9 secs av.it.: 8.2 thresh= 7.616E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-04 iter # 3 total cpu time : 5.9 secs av.it.: 7.4 thresh= 1.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.724E-07 iter # 4 total cpu time : 6.0 secs av.it.: 7.6 thresh= 8.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.026E-09 iter # 5 total cpu time : 6.0 secs av.it.: 8.0 thresh= 6.345E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.130E-11 iter # 6 total cpu time : 6.1 secs av.it.: 8.4 thresh= 8.444E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-12 iter # 7 total cpu time : 6.1 secs av.it.: 8.2 thresh= 1.107E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 6.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06 iter # 2 total cpu time : 6.3 secs av.it.: 9.2 thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.304E-07 iter # 3 total cpu time : 6.4 secs av.it.: 9.1 thresh= 3.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.950E-11 iter # 4 total cpu time : 6.5 secs av.it.: 9.2 thresh= 9.460E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.013E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 6.5 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-07 iter # 2 total cpu time : 6.6 secs av.it.: 9.0 thresh= 3.848E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.849E-09 iter # 3 total cpu time : 6.7 secs av.it.: 9.0 thresh= 9.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-10 iter # 4 total cpu time : 6.8 secs av.it.: 9.1 thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.514E-12 iter # 5 total cpu time : 6.9 secs av.it.: 8.3 thresh= 2.741E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.666E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.021584 [THz] = 67.432787 [cm-1] omega( 2) = 2.021584 [THz] = 67.432787 [cm-1] omega( 3) = 6.497150 [THz] = 216.721581 [cm-1] omega( 4) = 10.940501 [THz] = 364.935846 [cm-1] omega( 5) = 10.940501 [THz] = 364.935846 [cm-1] omega( 6) = 11.550408 [THz] = 385.280131 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000 k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 86, 4) NL pseudopotentials 0.01 Mb ( 86, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 86, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.9 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 6.51s CPU 7.45s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.5 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.919E-03 Maximum CPU time exceeded max_seconds = 7.00 elapsed seconds = 7.31 PHONON : 6.58s CPU 7.53s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 4 calls) phq_init : 0.26s CPU 0.26s WALL ( 4 calls) phq_init : 0.26s CPU 0.26s WALL ( 4 calls) init_vloc : 0.02s CPU 0.02s WALL ( 4 calls) init_us_1 : 0.05s CPU 0.05s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 4 calls) phqscf : 4.55s CPU 5.32s WALL ( 4 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 3 calls) phqscf : 4.55s CPU 5.32s WALL ( 5 calls) solve_linter : 4.50s CPU 5.26s WALL ( 11 calls) drhodv : 0.01s CPU 0.02s WALL ( 10 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 4 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 4 calls) d2ionq : 0.01s CPU 0.00s WALL ( 4 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 4 calls) phqscf : 4.55s CPU 5.32s WALL ( 6 calls) solve_linter : 4.50s CPU 5.26s WALL ( 12 calls) solve_linter : 4.50s CPU 5.26s WALL ( 13 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 126 calls) ortho : 0.01s CPU 0.02s WALL ( 622 calls) cgsolve : 3.21s CPU 3.84s WALL ( 622 calls) incdrhoscf : 0.33s CPU 0.38s WALL ( 616 calls) vpsifft : 0.26s CPU 0.29s WALL ( 472 calls) dv_of_drho : 0.12s CPU 0.12s WALL ( 111 calls) mix_pot : 0.02s CPU 0.05s WALL ( 64 calls) psymdvscf : 0.57s CPU 0.58s WALL ( 59 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 126 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 126 calls) cgsolve : 3.21s CPU 3.84s WALL ( 622 calls) ch_psi : 3.07s CPU 3.69s WALL ( 5916 calls) ch_psi : 3.07s CPU 3.69s WALL ( 5916 calls) h_psiq : 2.80s CPU 3.37s WALL ( 5916 calls) last : 0.26s CPU 0.28s WALL ( 5916 calls) h_psiq : 2.80s CPU 3.37s WALL ( 5916 calls) firstfft : 1.17s CPU 1.37s WALL ( 21008 calls) secondfft : 1.28s CPU 1.49s WALL ( 21008 calls) add_vuspsi : 0.06s CPU 0.09s WALL ( 6640 calls) incdrhoscf : 0.33s CPU 0.38s WALL ( 616 calls) General routines calbec : 0.22s CPU 0.25s WALL ( 13260 calls) fft : 0.12s CPU 0.12s WALL ( 349 calls) ffts : 0.01s CPU 0.02s WALL ( 186 calls) fftw : 3.22s CPU 3.62s WALL ( 57552 calls) davcio : 0.00s CPU 0.04s WALL ( 3273 calls) write_rec : 0.15s CPU 0.18s WALL ( 74 calls) PHONON : 6.58s CPU 7.53s WALL This run was terminated on: 10:54:33 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/alas.freq.gp0000644000175000017500000002721212341332531022526 0ustar mbamba 0.000000 -0.0000 -0.0000 0.0000 375.5151 375.5151 410.5587 0.025000 4.8367 4.8367 8.8122 375.4625 375.4625 410.5856 0.050000 9.6611 9.6611 17.6030 375.3039 375.3039 410.6651 0.075000 14.4611 14.4611 26.3480 375.0382 375.0382 410.7938 0.100000 19.2243 19.2243 35.0260 374.6631 374.6631 410.9663 0.125000 23.9387 23.9387 43.6169 374.1763 374.1763 411.1754 0.150000 28.5921 28.5921 52.1019 373.5752 373.5752 411.4122 0.175000 33.1722 33.1722 60.4642 372.8582 372.8582 411.6669 0.200000 37.6671 37.6671 68.6890 372.0244 372.0244 411.9290 0.225000 42.0645 42.0645 76.7633 371.0747 371.0747 412.1877 0.250000 46.3523 46.3523 84.6762 370.0121 370.0121 412.4324 0.275000 50.5179 50.5179 92.4187 368.8420 368.8420 412.6532 0.300000 54.5501 54.5501 99.9832 367.5728 367.5728 412.8414 0.325000 58.4362 58.4362 107.3638 366.2158 366.2158 412.9894 0.350000 62.1645 62.1645 114.5558 364.7854 364.7854 413.0913 0.375000 65.7231 65.7231 121.5552 363.2986 363.2986 413.1431 0.400000 69.1008 69.1008 128.3589 361.7752 361.7752 413.1423 0.425000 72.2866 72.2866 134.9641 360.2370 360.2370 413.0883 0.450000 75.2705 75.2705 141.3680 358.7072 358.7072 412.9821 0.475000 78.0435 78.0435 147.5679 357.2094 357.2094 412.8262 0.500000 80.5977 80.5977 153.5607 355.7675 355.7675 412.6243 0.525000 82.9271 82.9271 159.3427 354.4037 354.4037 412.3811 0.550000 85.0275 85.0275 164.9098 353.1386 353.1386 412.1018 0.575000 86.8976 86.8976 170.2569 351.9896 351.9896 411.7925 0.600000 88.5387 88.5387 175.3782 350.9705 350.9705 411.4590 0.625000 89.9551 89.9551 180.2667 350.0910 350.0910 411.1076 0.650000 91.1547 91.1547 184.9150 349.3558 349.3558 410.7442 0.675000 92.1484 92.1484 189.3142 348.7649 348.7649 410.3747 0.700000 92.9507 92.9507 193.4550 348.3135 348.3135 410.0047 0.725000 93.5785 93.5785 197.3269 347.9925 347.9925 409.6395 0.750000 94.0513 94.0513 200.9189 347.7889 347.7889 409.2842 0.775000 94.3900 94.3900 204.2194 347.6866 347.6866 408.9437 0.800000 94.6168 94.6168 207.2163 347.6673 347.6673 408.6228 0.825000 94.7536 94.7536 209.8975 347.7114 347.7114 408.3260 0.850000 94.8220 94.8220 212.2509 347.7991 347.7991 408.0578 0.875000 94.8421 94.8421 214.2651 347.9111 347.9111 407.8225 0.900000 94.8321 94.8321 215.9294 348.0296 348.0296 407.6238 0.925000 94.8073 94.8073 217.2345 348.1392 348.1392 407.4653 0.950000 94.7805 94.7805 218.1725 348.2269 348.2269 407.3499 0.975000 94.7606 94.7606 218.7378 348.2835 348.2835 407.2797 1.000000 94.7534 94.7534 218.9266 348.3030 348.3030 407.2562 1.025000 94.9078 94.9948 218.8300 348.2779 348.3255 407.0508 1.050000 95.3689 95.7123 218.5417 348.2043 348.3924 406.4372 1.075000 96.1298 96.8861 218.0651 348.0867 348.5012 405.4229 1.100000 97.1792 98.4842 217.4064 347.9331 348.6480 404.0203 1.125000 98.5008 100.4645 216.5742 347.7544 348.8279 402.2473 1.150000 100.0739 102.7765 215.5794 347.5644 349.0349 400.1266 1.175000 101.8724 105.3630 214.4357 347.3801 349.2625 397.6864 1.200000 103.8655 108.1620 213.1598 347.2212 349.5037 394.9602 1.225000 106.0169 111.1079 211.7713 347.1101 349.7516 391.9866 1.250000 108.2852 114.1327 210.2935 347.0716 349.9996 388.8092 1.275000 110.6233 117.1666 208.7541 347.1323 350.2414 385.4760 1.300000 112.9788 120.1391 207.1851 347.3203 350.4716 382.0392 1.325000 115.2935 122.9793 205.6242 347.6644 350.6851 378.5539 1.350000 117.5046 125.6178 204.1143 348.1926 350.8778 375.0774 1.375000 119.5447 127.9875 202.7038 348.9310 351.0461 371.6678 1.400000 121.3444 130.0256 201.4450 349.9006 351.1874 368.3843 1.425000 122.8349 131.6758 200.3917 351.1120 351.2994 365.2888 1.450000 123.9530 132.8909 199.5949 351.3805 352.5493 362.4585 1.475000 124.6468 133.6350 199.0975 351.4296 354.0931 360.0593 1.500000 124.8821 133.8855 198.9282 351.4460 355.0230 358.8410 1.525000 124.6468 133.6350 199.0975 351.4296 354.0931 360.0593 1.550000 123.9530 132.8909 199.5949 351.3805 352.5493 362.4585 1.575000 122.8349 131.6758 200.3917 351.1120 351.2994 365.2888 1.600000 121.3444 130.0256 201.4450 349.9006 351.1874 368.3843 1.625000 119.5447 127.9875 202.7038 348.9310 351.0461 371.6678 1.650000 117.5046 125.6178 204.1143 348.1926 350.8778 375.0774 1.675000 115.2935 122.9793 205.6242 347.6644 350.6851 378.5539 1.700000 112.9788 120.1391 207.1851 347.3203 350.4716 382.0392 1.725000 110.6233 117.1666 208.7541 347.1323 350.2414 385.4760 1.750000 108.2852 114.1327 210.2935 347.0716 349.9996 388.8092 1.775000 106.0169 111.1079 211.7713 347.1101 349.7516 391.9866 1.800000 103.8655 108.1620 213.1598 347.2212 349.5037 394.9602 1.825000 101.8724 105.3630 214.4357 347.3801 349.2625 397.6864 1.850000 100.0739 102.7765 215.5794 347.5644 349.0349 400.1266 1.875000 98.5008 100.4645 216.5742 347.7544 348.8279 402.2473 1.900000 97.1792 98.4842 217.4064 347.9331 348.6480 404.0203 1.925000 96.1298 96.8861 218.0651 348.0867 348.5012 405.4229 1.950000 95.3689 95.7123 218.5417 348.2043 348.3924 406.4372 1.975000 94.9078 94.9948 218.8300 348.2779 348.3255 407.0508 2.000000 94.7534 94.7534 218.9266 348.3030 348.3030 407.2562 2.035355 94.7693 95.5242 218.7339 348.2833 348.3172 406.8468 2.070711 94.8150 97.7622 218.1636 348.2207 348.3608 405.6404 2.106066 94.8849 101.2612 217.2377 348.1047 348.4359 403.7006 2.141421 94.9695 105.7253 215.9925 347.9197 348.5465 401.1312 2.176777 95.0565 110.8156 214.4773 347.6484 348.6970 398.0714 2.212132 95.1308 116.1879 212.7526 347.2756 348.8930 394.6885 2.247487 95.1754 121.5156 210.8881 346.7941 349.1399 391.1684 2.282843 95.1715 126.5041 208.9583 346.2120 349.4429 387.7005 2.318198 95.0990 130.9001 207.0355 345.5612 349.8068 384.4611 2.353553 94.9369 134.5043 205.1773 344.9045 350.2354 381.5941 2.388909 94.6636 137.1853 203.4115 344.3374 350.7313 379.1970 2.424264 94.2570 138.8921 201.7218 343.9804 351.2963 377.3147 2.459619 93.6947 139.6553 200.0440 343.9621 351.9306 375.9455 2.494975 92.9550 139.5708 198.2779 344.3966 352.6336 375.0537 2.530330 92.0166 138.7692 196.3104 345.3647 353.4035 374.5845 2.565685 90.8598 137.3817 194.0403 346.9014 354.2375 374.4779 2.601041 89.4667 135.5152 191.3942 348.9894 355.1321 374.6804 2.636396 87.8222 133.2396 188.3301 351.5566 356.0831 375.1567 2.671751 85.9144 130.5875 184.8327 354.4723 357.0854 375.9050 2.707107 83.7352 127.5615 180.9041 357.5414 358.1337 376.9730 2.742462 81.2808 124.1449 176.5542 359.2218 360.5055 378.4674 2.777817 78.5517 120.3127 171.7922 360.3431 363.0834 380.5218 2.813173 75.5529 116.0413 166.6212 361.4905 365.0777 383.1975 2.848528 72.2937 111.3155 161.0342 362.6562 366.4709 386.3931 2.883883 68.7873 106.1322 155.0133 363.8318 367.3907 389.8823 2.919239 65.0504 100.5031 148.5305 365.0083 368.0038 393.4222 2.954594 61.1023 94.4544 141.5502 366.1761 368.4539 396.8150 2.989949 56.9648 88.0254 134.0334 367.3248 368.8485 399.9192 3.025305 52.6604 81.2663 125.9419 368.4435 369.2626 402.6433 3.060660 48.2125 74.2347 117.2437 369.5207 369.7435 404.9372 3.096016 43.6439 66.9922 107.9167 370.3144 370.5444 406.7855 3.131371 38.9766 59.6005 97.9532 370.9765 371.5028 408.2020 3.166726 34.2307 52.1177 87.3617 371.7125 372.3836 409.2237 3.202082 29.4241 44.5940 76.1688 372.4900 373.1751 409.9052 3.237437 24.5723 37.0702 64.4193 373.2662 373.8664 410.3126 3.272792 19.6882 29.5745 52.1752 373.9925 374.4472 410.5172 3.308148 14.7818 22.1223 39.5148 374.6201 374.9087 410.5888 3.343503 9.8610 14.7162 26.5293 375.1046 375.2438 410.5897 3.378858 4.9311 7.3476 13.3208 375.4105 375.4470 410.5692 3.414214 -0.0000 -0.0000 -0.0000 375.5151 375.5151 410.5587 3.435864 3.4540 3.4540 8.5471 375.4850 375.4850 410.5576 3.457515 6.9004 6.9004 17.0763 375.3946 375.3946 410.5537 3.479165 10.3355 10.3355 25.5717 375.2449 375.2449 410.5453 3.500816 13.7504 13.7504 34.0155 375.0370 375.0370 410.5295 3.522467 17.1382 17.1382 42.3914 374.7728 374.7728 410.5025 3.544117 20.4914 20.4914 50.6832 374.4545 374.4545 410.4595 3.565768 23.8019 23.8019 58.8760 374.0851 374.0851 410.3950 3.587419 27.0613 27.0613 66.9551 373.6682 373.6682 410.3029 3.609069 30.2604 30.2604 74.9071 373.2079 373.2079 410.1766 3.630720 33.3895 33.3895 82.7194 372.7091 372.7091 410.0094 3.652371 36.4386 36.4386 90.3805 372.1773 372.1773 409.7943 3.674021 39.3972 39.3972 97.8800 371.6185 371.6185 409.5247 3.695672 42.2543 42.2543 105.2085 371.0394 371.0394 409.1942 3.717322 44.9992 44.9992 112.3580 370.4471 370.4471 408.7970 3.738973 47.6207 47.6207 119.3213 369.8493 369.8493 408.3278 3.760624 50.1082 50.1082 126.0923 369.2536 369.2536 407.7825 3.782274 52.4515 52.4515 132.6657 368.6680 368.6680 407.1578 3.803925 54.6410 54.6410 139.0372 368.1002 368.1002 406.4514 3.825576 56.6682 56.6682 145.2027 367.5578 367.5578 405.6628 3.847226 58.5257 58.5257 151.1588 367.0477 367.0477 404.7925 3.868877 60.2079 60.2079 156.9023 366.5763 366.5763 403.8426 3.890528 61.7110 61.7110 162.4298 366.1489 366.1489 402.8171 3.912178 63.0330 63.0330 167.7376 365.7697 365.7697 401.7214 3.933829 64.1746 64.1746 172.8217 365.4418 365.4418 400.5628 3.955479 65.1389 65.1389 177.6773 365.1668 365.1668 399.3503 3.977130 65.9315 65.9315 182.2985 364.9447 364.9447 398.0951 3.998781 66.5607 66.5607 186.6784 364.7744 364.7744 396.8097 4.020431 67.0376 67.0376 190.8088 364.6531 364.6531 395.5087 4.042082 67.3757 67.3757 194.6803 364.5767 364.5767 394.2082 4.063733 67.5907 67.5907 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fill vpt 0 360 arc closepath} bind def /C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill 2 copy moveto 2 copy vpt 90 180 arc closepath fill vpt 0 360 arc closepath} bind def /C11 {BL [] 0 setdash 2 copy moveto 2 copy vpt 0 180 arc closepath fill 2 copy moveto 2 copy vpt 270 360 arc closepath fill vpt 0 360 arc closepath} bind def /C12 {BL [] 0 setdash 2 copy moveto 2 copy vpt 180 360 arc closepath fill vpt 0 360 arc closepath} bind def /C13 {BL [] 0 setdash 2 copy moveto 2 copy vpt 0 90 arc closepath fill 2 copy moveto 2 copy vpt 180 360 arc closepath fill vpt 0 360 arc closepath} bind def /C14 {BL [] 0 setdash 2 copy moveto 2 copy vpt 90 360 arc closepath fill vpt 0 360 arc} bind def /C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill vpt 0 360 arc closepath} bind def /Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto neg 0 rlineto closepath} bind def /Square {dup Rec} bind def /Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def /S0 {BL 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0 S8 stroke grestore} bind def /D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def /D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def /D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def /D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def /D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def /D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def /D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def /DiaE {stroke [] 0 setdash vpt add M hpt neg vpt neg V hpt vpt neg V hpt vpt V hpt neg vpt V closepath stroke} def /BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M 0 vpt2 neg V hpt2 0 V 0 vpt2 V hpt2 neg 0 V closepath stroke} def /TriUE {stroke [] 0 setdash vpt 1.12 mul add M hpt neg vpt -1.62 mul V hpt 2 mul 0 V hpt neg vpt 1.62 mul V closepath stroke} def /TriDE {stroke [] 0 setdash vpt 1.12 mul sub M hpt neg vpt 1.62 mul V hpt 2 mul 0 V hpt neg vpt -1.62 mul V closepath stroke} def /PentE 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/ColG exch def /ColR exch def /ColR ColR Fillden mul Fillden sub 1 add def /ColG ColG Fillden mul Fillden sub 1 add def /ColB ColB Fillden mul Fillden sub 1 add def ColR ColG ColB setrgbcolor} def /BoxColFill {gsave Rec PolyFill} def /PolyFill {gsave Density fill grestore grestore} def /h {rlineto rlineto rlineto gsave closepath fill grestore} bind def % % PostScript Level 1 Pattern Fill routine for rectangles % Usage: x y w h s a XX PatternFill % x,y = lower left corner of box to be filled % w,h = width and height of box % a = angle in degrees between lines and x-axis % XX = 0/1 for no/yes cross-hatch % /PatternFill {gsave /PFa [ 9 2 roll ] def PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec gsave 1 setgray fill grestore clip currentlinewidth 0.5 mul setlinewidth /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def 0 0 M PFa 5 get rotate PFs -2 div dup translate 0 1 PFs PFa 4 get div 1 add floor cvi {PFa 4 get mul 0 M 0 PFs V} for 0 PFa 6 get ne { 0 1 PFs PFa 4 get div 1 add floor cvi {PFa 4 get mul 0 2 1 roll M PFs 0 V} for } if stroke grestore} def % /languagelevel where {pop languagelevel} {1} ifelse 2 lt {/InterpretLevel1 true def} {/InterpretLevel1 Level1 def} ifelse % % PostScript level 2 pattern fill definitions % /Level2PatternFill { /Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} bind def /KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} >> matrix makepattern /Pat1 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} >> matrix makepattern /Pat2 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L 8 8 L 8 0 L 0 0 L fill} >> matrix makepattern /Pat3 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L 0 12 M 12 0 L stroke} >> matrix makepattern /Pat4 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L 0 -4 M 12 8 L stroke} >> matrix makepattern /Pat5 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L 0 12 M 8 -4 L 4 12 M 10 0 L stroke} >> matrix makepattern /Pat6 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} >> matrix makepattern /Pat7 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L 12 0 M -4 8 L 12 4 M 0 10 L stroke} >> matrix makepattern /Pat8 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L -4 0 M 12 8 L -4 4 M 8 10 L stroke} >> matrix makepattern /Pat9 exch def /Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def /Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def /Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def /Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def /Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def /Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def /Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def } def % % %End of PostScript Level 2 code % /PatternBgnd { TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse } def % % Substitute for Level 2 pattern fill codes with % grayscale if Level 2 support is not selected. % /Level1PatternFill { /Pattern1 {0.250 Density} bind def /Pattern2 {0.500 Density} bind def /Pattern3 {0.750 Density} bind def /Pattern4 {0.125 Density} bind def /Pattern5 {0.375 Density} bind def /Pattern6 {0.625 Density} bind def /Pattern7 {0.875 Density} bind def } def % % Now test for support of Level 2 code % Level1 {Level1PatternFill} {Level2PatternFill} ifelse % /Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall currentdict end definefont pop % % Encoding for ISO-8859-15 (also called Latin9) % /reencodeISO15 { dup dup findfont dup length dict begin { 1 index /FID ne { def }{ pop pop } ifelse } forall currentdict /CharStrings known { CharStrings /Idieresis known { /Encoding ISOLatin15Encoding def } if } if currentdict end definefont } def /ISOLatin15Encoding [ /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /space/exclam/quotedbl/numbersign/dollar/percent/ampersand/quoteright /parenleft/parenright/asterisk/plus/comma/minus/period/slash /zero/one/two/three/four/five/six/seven/eight/nine/colon/semicolon /less/equal/greater/question/at/A/B/C/D/E/F/G/H/I/J/K/L/M/N /O/P/Q/R/S/T/U/V/W/X/Y/Z/bracketleft/backslash/bracketright /asciicircum/underscore/quoteleft/a/b/c/d/e/f/g/h/i/j/k/l/m /n/o/p/q/r/s/t/u/v/w/x/y/z/braceleft/bar/braceright/asciitilde 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/otilde/odieresis/divide/oslash/ugrave/uacute/ucircumflex/udieresis /yacute/thorn/ydieresis ] def /MFshow { { dup 5 get 3 ge { 5 get 3 eq {gsave} {grestore} ifelse } {dup dup 0 get findfont exch 1 get scalefont setfont [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 get exch 4 get {Gshow} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop pop aload pop M} ifelse }ifelse }ifelse } ifelse } forall} def /Gswidth {dup type /stringtype eq {stringwidth} {pop (n) stringwidth} ifelse} def /MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont 6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def /MLshow { currentpoint stroke M 0 exch R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /MRshow { currentpoint stroke M exch dup MFwidth neg 3 -1 roll R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /MCshow { currentpoint stroke M exch dup MFwidth -2 div 3 -1 roll R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /XYsave { [( ) 1 2 true false 3 ()] } bind def /XYrestore { [( ) 1 2 true false 4 ()] } bind def /Helvetica reencodeISO15 def end %%EndProlog %%Page: 1 1 gnudict begin gsave doclip 50 50 translate 0.100 0.100 scale 90 rotate 0 -5040 translate 0 setgray newpath (Helvetica) findfont 200 scalefont setfont 1.000 UL LTb 1100 240 M 63 0 V 5736 0 R -63 0 V stroke 980 240 M [ [(Helvetica) 200.0 0.0 true true 0 ( 0)] ] -66.7 MRshow 1.000 UL LTb 1100 747 M 63 0 V 5736 0 R -63 0 V stroke 980 747 M [ [(Helvetica) 200.0 0.0 true true 0 ( 50)] ] -66.7 MRshow 1.000 UL LTb 1100 1253 M 63 0 V 5736 0 R -63 0 V stroke 980 1253 M [ [(Helvetica) 200.0 0.0 true true 0 ( 100)] ] -66.7 MRshow 1.000 UL LTb 1100 1760 M 63 0 V 5736 0 R -63 0 V stroke 980 1760 M [ [(Helvetica) 200.0 0.0 true true 0 ( 150)] ] -66.7 MRshow 1.000 UL LTb 1100 2266 M 63 0 V 5736 0 R -63 0 V stroke 980 2266 M [ [(Helvetica) 200.0 0.0 true true 0 ( 200)] ] -66.7 MRshow 1.000 UL LTb 1100 2773 M 63 0 V 5736 0 R -63 0 V stroke 980 2773 M [ [(Helvetica) 200.0 0.0 true true 0 ( 250)] ] -66.7 MRshow 1.000 UL LTb 1100 3279 M 63 0 V 5736 0 R -63 0 V stroke 980 3279 M [ [(Helvetica) 200.0 0.0 true true 0 ( 300)] ] -66.7 MRshow 1.000 UL LTb 1100 3786 M 63 0 V 5736 0 R -63 0 V stroke 980 3786 M [ [(Helvetica) 200.0 0.0 true true 0 ( 350)] ] -66.7 MRshow 1.000 UL LTb 1100 4292 M 63 0 V 5736 0 R -63 0 V stroke 980 4292 M [ [(Helvetica) 200.0 0.0 true true 0 ( 400)] ] -66.7 MRshow 1.000 UL LTb 1100 4799 M 63 0 V 5736 0 R -63 0 V stroke 980 4799 M [ [(Helvetica) 200.0 0.0 true true 0 ( 450)] ] -66.7 MRshow 1.000 UL LTb 1.000 UL LTb 1100 4799 N 0 -4559 V 5799 0 V 0 4559 V -5799 0 V Z stroke LCb setrgbcolor 280 2519 M currentpoint gsave translate -270 rotate 0 0 moveto [ [(Helvetica) 200.0 0.0 true true 0 (frequency \(cm)] [(Helvetica) 160.0 100.0 true true 0 (-1)] [(Helvetica) 200.0 0.0 true true 0 (\))] ] -86.7 MCshow grestore LTb 1.000 UP 1032 88 M [ /Symbol reencodeISO15 def [(Symbol) 200.0 0.0 true true 0 (G)] ] -66.7 MLshow 2387 88 M [ [(Helvetica) 200.0 0.0 true true 0 (X)] ] -66.7 MLshow 3065 88 M [ [(Helvetica) 200.0 0.0 true true 0 (W)] ] -66.7 MLshow 3742 88 M [ [(Helvetica) 200.0 0.0 true true 0 (X)] ] -66.7 MLshow 5666 88 M [ [(Symbol) 200.0 0.0 true true 0 (G)] ] -66.7 MLshow 6776 88 M [ [(Helvetica) 200.0 0.0 true true 0 (L)] ] -66.7 MLshow 2.000 UL LTb 2455 240 M 0 4559 V 3810 240 M 0 4559 V 3132 240 M 0 4559 V 5726 240 M 0 4559 V stroke 1.000 UL LTb % Begin plot #1 3.000 UL LT0 /Helvetica findfont 200 scalefont setfont 1100 240 M 34 49 V 34 49 V 34 49 V 33 48 V 34 48 V 34 47 V 34 46 V 34 46 V 34 44 V 34 44 V 34 42 V 33 41 V 34 39 V 34 38 V 34 36 V 34 34 V 34 32 V 34 31 V 34 28 V 33 26 V 34 23 V 34 21 V 34 19 V 34 17 V 34 14 V 34 12 V 34 11 V 33 8 V 34 6 V 34 5 V 34 3 V 34 3 V 34 1 V 34 1 V 33 0 V 34 0 V 34 0 V 34 -1 V 34 0 V 34 0 V 34 2 V 34 4 V 33 8 V 34 11 V 34 13 V 34 16 V 34 18 V 34 20 V 34 22 V 34 23 V 33 24 V 34 24 V 34 23 V 34 22 V 34 21 V 34 18 V 34 15 V 34 12 V 33 7 V 34 2 V 34 -2 V 34 -7 V 34 -12 V 34 -15 V 34 -18 V 33 -21 V 34 -22 V 34 -23 V 34 -24 V 34 -24 V 34 -23 V 34 -22 V 34 -20 V 33 -18 V 34 -16 V 34 -13 V 34 -11 V 34 -8 V 34 -4 V 34 -2 V 48 0 V 47 1 V 48 0 V 48 1 V 48 1 V 48 1 V 48 0 V 48 0 V 48 -1 V 48 -1 V 48 -3 V 48 -4 V 47 -6 V 48 -7 V 48 -10 V 48 -11 V 48 -15 V 48 -16 V 48 -20 V 48 -22 V 48 -25 V 47 -27 V 48 -31 V 48 -33 V stroke 4959 972 M 48 -35 V 48 -38 V 48 -40 V 48 -42 V 48 -43 V 48 -46 V 48 -46 V 48 -47 V 47 -48 V 48 -49 V 48 -49 V 48 -50 V 48 -49 V 48 -50 V 48 -50 V 48 -50 V 29 35 V 29 35 V 30 35 V 29 34 V 29 35 V 30 34 V 29 33 V 29 33 V 30 33 V 29 31 V 29 31 V 30 30 V 29 29 V 29 28 V 30 26 V 29 26 V 29 23 V 30 23 V 29 20 V 29 19 V 30 17 V 29 15 V 29 14 V 30 11 V 29 10 V 29 8 V 30 6 V 29 5 V 29 4 V 30 2 V 29 1 V 29 0 V 30 0 V 29 -1 V 29 -1 V 30 -2 V 29 -1 V 29 -1 V 30 0 V 29 -1 V -29 1 V -30 0 V -29 1 V -29 1 V -30 2 V -29 1 V -29 1 V -30 0 V -29 0 V -29 -1 V -30 -2 V -29 -4 V -29 -5 V -30 -6 V -29 -8 V -29 -10 V -30 -11 V -29 -14 V -29 -15 V -30 -17 V -29 -19 V -29 -20 V -30 -23 V -29 -23 V -29 -26 V -30 -26 V -29 -28 V -29 -29 V -30 -30 V -29 -31 V -29 -31 V -30 -33 V -29 -33 V -29 -33 V -30 -34 V -29 -35 V -29 -34 V -30 -35 V -29 -35 V -29 -35 V -48 74 V -48 75 V -48 75 V -48 76 V -48 76 V -48 76 V -48 76 V -47 76 V stroke 5343 844 M -48 75 V -48 73 V -48 71 V -48 69 V -48 65 V -48 61 V -48 57 V -48 53 V -48 48 V -48 43 V -47 39 V -48 34 V -48 31 V -48 27 V -48 23 V -48 19 V -48 14 V -48 8 V -48 1 V -47 -8 V -48 -17 V -48 -27 V -48 -37 V -48 -44 V -48 -51 V -48 -54 V -48 -54 V -48 -52 V -48 -45 V -48 -36 V -47 -22 V -48 -8 V -34 2 V -34 8 V -34 12 V -34 16 V -34 20 V -34 23 V -33 26 V -34 29 V -34 30 V -34 30 V -34 31 V -34 30 V -34 29 V -34 27 V -33 24 V -34 20 V -34 17 V -34 12 V -34 8 V -34 2 V -34 -2 V -33 -8 V -34 -12 V -34 -17 V -34 -20 V -34 -24 V -34 -27 V -34 -29 V -34 -30 V -33 -31 V -34 -30 V -34 -30 V -34 -29 V -34 -26 V -34 -23 V -34 -20 V -34 -16 V -33 -12 V -34 -8 V -34 -2 V -34 0 V -34 0 V -34 1 V -34 0 V -34 0 V -33 0 V -34 -1 V -34 -1 V -34 -3 V -34 -3 V -34 -5 V -34 -6 V -33 -8 V -34 -11 V -34 -12 V -34 -14 V -34 -17 V -34 -19 V -34 -21 V -34 -23 V -33 -26 V -34 -28 V -34 -31 V -34 -32 V -34 -34 V -34 -36 V -34 -38 V -34 -39 V -33 -41 V -34 -42 V -34 -44 V -34 -44 V stroke 1371 622 M -34 -46 V -34 -46 V -34 -47 V -34 -48 V -33 -48 V -34 -49 V -34 -49 V -34 -49 V 34 89 V 34 89 V 34 89 V 33 88 V 34 87 V 34 86 V 34 85 V 34 83 V 34 82 V 34 80 V 34 78 V 33 77 V 34 75 V 34 73 V 34 70 V 34 69 V 34 67 V 34 65 V 34 63 V 33 61 V 34 58 V 34 57 V 34 54 V 34 52 V 34 49 V 34 47 V 34 45 V 33 42 V 34 39 V 34 37 V 34 33 V 34 30 V 34 27 V 34 24 V 33 21 V 34 17 V 34 13 V 34 9 V 34 6 V 34 2 V 34 -1 V 34 -3 V 33 -5 V 34 -6 V 34 -9 V 34 -10 V 34 -12 V 34 -12 V 34 -15 V 34 -14 V 33 -16 V 34 -16 V 34 -16 V 34 -15 V 34 -14 V 34 -13 V 34 -11 V 34 -8 V 33 -5 V 34 -2 V 34 2 V 34 5 V 34 8 V 34 11 V 34 13 V 33 14 V 34 15 V 34 16 V 34 16 V 34 16 V 34 14 V 34 15 V 34 12 V 33 12 V 34 10 V 34 9 V 34 6 V 34 5 V 34 3 V 34 1 V 48 -2 V 47 -6 V 48 -9 V 48 -13 V 48 -15 V 48 -18 V 48 -18 V 48 -20 V 48 -20 V 48 -18 V 48 -18 V 48 -17 V 47 -17 V 48 -18 V 48 -20 V 48 -23 V stroke 4576 2206 M 48 -27 V 48 -31 V 48 -35 V 48 -40 V 48 -44 V 47 -49 V 48 -52 V 48 -57 V 48 -61 V 48 -65 V 48 -71 V 48 -76 V 48 -82 V 48 -88 V 48 -95 V 48 -101 V 47 -107 V 48 -113 V 48 -119 V 48 -124 V 48 -129 V 48 -131 V 48 -134 V 48 -135 V 29 87 V 29 86 V 30 86 V 29 86 V 29 84 V 30 84 V 29 83 V 29 82 V 30 81 V 29 79 V 29 78 V 30 76 V 29 74 V 29 72 V 30 71 V 29 68 V 29 67 V 30 65 V 29 62 V 29 60 V 30 59 V 29 56 V 29 53 V 30 52 V 29 49 V 29 47 V 30 44 V 29 42 V 29 39 V 30 37 V 29 33 V 29 31 V 30 28 V 29 24 V 29 21 V 30 17 V 29 13 V 29 10 V 30 6 V 29 2 V 0 1503 V -29 0 V -30 0 V -29 -1 V -29 0 V -30 -1 V -29 -1 V -29 0 V -30 -1 V -29 0 V -29 0 V -30 1 V -29 0 V -29 2 V -30 1 V -29 3 V -29 2 V -30 4 V -29 3 V -29 5 V -30 5 V -29 5 V -29 5 V -30 6 V -29 6 V -29 6 V -30 6 V -29 6 V -29 6 V -30 6 V -29 5 V -29 5 V -30 5 V -29 4 V -29 4 V -30 3 V -29 3 V -29 2 V -30 1 V -29 1 V stroke 5755 4044 M -29 0 V -48 -1 V -48 -3 V -48 -5 V -48 -6 V -48 -7 V -48 -8 V -48 -8 V -47 -8 V -48 -6 V -48 -8 V -48 -11 V -48 -12 V -48 -11 V -48 -12 V -48 -12 V -48 -12 V -48 -12 V -48 -11 V -47 -12 V -48 -17 V -48 -31 V -48 -29 V -48 -26 V -48 -22 V -48 -15 V -48 -10 V -48 -4 V -47 0 V -48 4 V -48 5 V -48 7 V -48 7 V -48 5 V -48 5 V -48 4 V -48 3 V -48 2 V -48 1 V -47 0 V -48 1 V -34 -1 V -34 0 V -34 -1 V -34 -2 V -34 -2 V -34 -2 V -33 -2 V -34 -1 V -34 -1 V -34 -1 V -34 1 V -34 2 V -34 3 V -34 6 V -33 7 V -34 10 V -34 12 V -34 3 V -34 0 V -34 1 V -34 -1 V -33 0 V -34 -3 V -34 -12 V -34 -10 V -34 -7 V -34 -6 V -34 -3 V -34 -2 V -33 -1 V -34 1 V -34 1 V -34 1 V -34 2 V -34 2 V -34 2 V -34 2 V -33 1 V -34 0 V -34 1 V -34 -1 V -34 0 V -34 -1 V -34 -1 V -34 -1 V -33 -1 V -34 -1 V -34 -1 V -34 0 V -34 1 V -34 3 V -34 3 V -33 4 V -34 6 V -34 8 V -34 9 V -34 10 V -34 12 V -34 13 V -34 13 V -33 15 V -34 15 V -34 16 V stroke 1676 3890 M -34 15 V -34 16 V -34 15 V -34 14 V -34 14 V -33 13 V -34 12 V -34 10 V -34 10 V -34 8 V -34 8 V -34 6 V -34 5 V -33 4 V -34 2 V -34 2 V -34 0 V 34 0 V 34 -2 V 34 -2 V 33 -4 V 34 -5 V 34 -6 V 34 -8 V 34 -8 V 34 -10 V 34 -10 V 34 -12 V 33 -13 V 34 -14 V 34 -14 V 34 -15 V 34 -16 V 34 -15 V 34 -16 V 34 -15 V 33 -15 V 34 -13 V 34 -13 V 34 -12 V 34 -10 V 34 -9 V 34 -8 V 34 -6 V 33 -4 V 34 -3 V 34 -3 V 34 -1 V 34 0 V 34 1 V 34 1 V 33 1 V 34 1 V 34 1 V 34 1 V 34 0 V 34 1 V 34 0 V 34 1 V 33 1 V 34 1 V 34 2 V 34 2 V 34 2 V 34 3 V 34 2 V 34 3 V 33 2 V 34 3 V 34 2 V 34 2 V 34 1 V 34 2 V 34 1 V 34 13 V 33 15 V 34 10 V 34 -10 V 34 -15 V 34 -13 V 34 -1 V 34 -2 V 33 -1 V 34 -2 V 34 -2 V 34 -3 V 34 -2 V 34 -3 V 34 -2 V 34 -3 V 33 -2 V 34 -2 V 34 -2 V 34 -1 V 34 -1 V 34 -1 V 34 0 V 48 0 V 47 0 V 48 1 V 48 1 V 48 2 V 48 2 V 48 2 V stroke 4145 3777 M 48 3 V 48 4 V 48 4 V 48 5 V 48 6 V 47 6 V 48 8 V 48 7 V 48 9 V 48 9 V 48 10 V 48 10 V 48 10 V 48 24 V 47 26 V 48 21 V 48 14 V 48 9 V 48 6 V 48 5 V 48 4 V 48 4 V 48 5 V 48 8 V 48 10 V 47 9 V 48 8 V 48 7 V 48 6 V 48 4 V 48 4 V 48 2 V 48 0 V 29 0 V 29 -1 V 30 -1 V 29 -2 V 29 -3 V 30 -3 V 29 -4 V 29 -4 V 30 -5 V 29 -5 V 29 -5 V 30 -6 V 29 -6 V 29 -6 V 30 -6 V 29 -6 V 29 -6 V 30 -6 V 29 -5 V 29 -5 V 30 -5 V 29 -5 V 29 -3 V 30 -4 V 29 -2 V 29 -3 V 30 -1 V 29 -2 V 29 0 V 30 -1 V 29 0 V 29 0 V 30 1 V 29 0 V 29 1 V 30 1 V 29 0 V 29 1 V 30 0 V 29 0 V 0 206 V -29 1 V -30 3 V -29 5 V -29 6 V -30 7 V -29 10 V -29 10 V -30 11 V -29 12 V -29 13 V -30 13 V -29 13 V -29 13 V -30 13 V -29 13 V -29 12 V -30 12 V -29 11 V -29 10 V -30 10 V -29 9 V -29 8 V -30 7 V -29 6 V -29 6 V -30 5 V -29 4 V -29 3 V -30 3 V -29 2 V stroke 6019 4394 M -29 2 V -30 1 V -29 1 V -29 0 V -30 1 V -29 0 V -29 0 V -30 0 V -29 0 V -29 0 V -48 1 V -48 0 V -48 0 V -48 -1 V -48 -2 V -48 -4 V -48 -7 V -47 -10 V -48 -15 V -48 -19 V -48 -23 V -48 -27 V -48 -32 V -48 -34 V -48 -36 V -48 -35 V -48 -33 V -48 -27 V -47 -21 V -48 -15 V -48 -11 V -48 -7 V -48 -5 V -48 -2 V -48 1 V -48 5 V -48 9 V -47 14 V -48 19 V -48 24 V -48 29 V -48 33 V -48 35 V -48 36 V -48 34 V -48 31 V -48 26 V -48 20 V -47 12 V -48 4 V -34 -2 V -34 -6 V -34 -11 V -34 -14 V -34 -18 V -34 -21 V -33 -25 V -34 -28 V -34 -30 V -34 -32 V -34 -34 V -34 -35 V -34 -35 V -34 -35 V -33 -35 V -34 -33 V -34 -31 V -34 -29 V -34 -24 V -34 -13 V -34 13 V -33 24 V -34 29 V -34 31 V -34 33 V -34 35 V -34 35 V -34 35 V -34 35 V -33 34 V -34 32 V -34 30 V -34 28 V -34 25 V -34 21 V -34 18 V -34 14 V -33 11 V -34 6 V -34 2 V -34 0 V -34 1 V -34 1 V -34 2 V -34 2 V -33 2 V -34 3 V -34 3 V -34 3 V -34 4 V -34 3 V -34 4 V -33 4 V -34 3 V stroke 1981 4401 M -34 4 V -34 4 V -34 3 V -34 3 V -34 3 V -34 2 V -33 2 V -34 2 V -34 1 V -34 1 V -34 0 V -34 -1 V -34 -1 V -34 -1 V -33 -2 V -34 -3 V -34 -2 V -34 -3 V -34 -2 V -34 -3 V -34 -2 V -34 -2 V -33 -2 V -34 -2 V -34 0 V -34 -1 V % End plot #1 stroke 1.000 UL LTb 1100 4799 N 0 -4559 V 5799 0 V 0 4559 V -5799 0 V Z stroke 1.000 UP 1.000 UL LTb stroke grestore end showpage %%Trailer %%DocumentFonts: Symbol Helvetica %%Pages: 1 PHonon/examples/GRID_recover_example/reference_2/freq.plot0000644000175000017500000004747612341332531022175 0ustar mbamba 0.0000 -0.0000 0.0250 4.8367 0.0500 9.6611 0.0750 14.4611 0.1000 19.2243 0.1250 23.9387 0.1500 28.5921 0.1750 33.1722 0.2000 37.6671 0.2250 42.0645 0.2500 46.3523 0.2750 50.5179 0.3000 54.5501 0.3250 58.4362 0.3500 62.1645 0.3750 65.7231 0.4000 69.1008 0.4250 72.2866 0.4500 75.2705 0.4750 78.0435 0.5000 80.5977 0.5250 82.9271 0.5500 85.0275 0.5750 86.8976 0.6000 88.5387 0.6250 89.9551 0.6500 91.1547 0.6750 92.1484 0.7000 92.9507 0.7250 93.5785 0.7500 94.0513 0.7750 94.3900 0.8000 94.6168 0.8250 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350.7313 2.4243 351.2963 2.4596 351.9306 2.4950 352.6336 2.5303 353.4035 2.5657 354.2375 2.6010 355.1321 2.6364 356.0831 2.6718 357.0854 2.7071 358.1337 2.7425 360.5055 2.7778 363.0834 2.8132 365.0777 2.8485 366.4709 2.8839 367.3907 2.9192 368.0038 2.9546 368.4539 2.9899 368.8485 3.0253 369.2626 3.0607 369.7435 3.0960 370.5444 3.1314 371.5028 3.1667 372.3836 3.2021 373.1751 3.2374 373.8664 3.2728 374.4472 3.3081 374.9087 3.3435 375.2438 3.3789 375.4470 3.4142 375.5151 3.4359 375.4850 3.4575 375.3946 3.4792 375.2449 3.5008 375.0370 3.5225 374.7728 3.5441 374.4545 3.5658 374.0851 3.5874 373.6682 3.6091 373.2079 3.6307 372.7091 3.6524 372.1773 3.6740 371.6185 3.6957 371.0394 3.7173 370.4471 3.7390 369.8493 3.7606 369.2536 3.7823 368.6680 3.8039 368.1002 3.8256 367.5578 3.8472 367.0477 3.8689 366.5763 3.8905 366.1489 3.9122 365.7697 3.9338 365.4418 3.9555 365.1668 3.9771 364.9447 3.9988 364.7744 4.0204 364.6531 4.0421 364.5767 4.0637 364.5401 4.0854 364.5371 4.1070 364.5611 4.1287 364.6048 4.1503 364.6609 4.1720 364.7223 4.1936 364.7827 4.2153 364.8360 4.2369 364.8778 4.2586 364.9042 4.2802 364.9133 4.2802 385.2797 4.2586 385.3713 4.2369 385.6441 4.2153 386.0916 4.1936 386.7038 4.1720 387.4670 4.1503 388.3652 4.1287 389.3799 4.1070 390.4917 4.0854 391.6804 4.0637 392.9258 4.0421 394.2082 4.0204 395.5087 3.9988 396.8097 3.9771 398.0951 3.9555 399.3503 3.9338 400.5628 3.9122 401.7214 3.8905 402.8171 3.8689 403.8426 3.8472 404.7925 3.8256 405.6628 3.8039 406.4514 3.7823 407.1578 3.7606 407.7825 3.7390 408.3278 3.7173 408.7970 3.6957 409.1942 3.6740 409.5247 3.6524 409.7943 3.6307 410.0094 3.6091 410.1766 3.5874 410.3029 3.5658 410.3950 3.5441 410.4595 3.5225 410.5025 3.5008 410.5295 3.4792 410.5453 3.4575 410.5537 3.4359 410.5576 3.4142 410.5587 3.3789 410.5692 3.3435 410.5897 3.3081 410.5888 3.2728 410.5172 3.2374 410.3126 3.2021 409.9052 3.1667 409.2237 3.1314 408.2020 3.0960 406.7855 3.0607 404.9372 3.0253 402.6433 2.9899 399.9192 2.9546 396.8150 2.9192 393.4222 2.8839 389.8823 2.8485 386.3931 2.8132 383.1975 2.7778 380.5218 2.7425 378.4674 2.7071 376.9730 2.6718 375.9050 2.6364 375.1567 2.6010 374.6804 2.5657 374.4779 2.5303 374.5845 2.4950 375.0537 2.4596 375.9455 2.4243 377.3147 2.3889 379.1970 2.3536 381.5941 2.3182 384.4611 2.2828 387.7005 2.2475 391.1684 2.2121 394.6885 2.1768 398.0714 2.1414 401.1312 2.1061 403.7006 2.0707 405.6404 2.0354 406.8468 2.0000 407.2562 1.9750 407.0508 1.9500 406.4372 1.9250 405.4229 1.9000 404.0203 1.8750 402.2473 1.8500 400.1266 1.8250 397.6864 1.8000 394.9602 1.7750 391.9866 1.7500 388.8092 1.7250 385.4760 1.7000 382.0392 1.6750 378.5539 1.6500 375.0774 1.6250 371.6678 1.6000 368.3843 1.5750 365.2888 1.5500 362.4585 1.5250 360.0593 1.5000 358.8410 1.4750 360.0593 1.4500 362.4585 1.4250 365.2888 1.4000 368.3843 1.3750 371.6678 1.3500 375.0774 1.3250 378.5539 1.3000 382.0392 1.2750 385.4760 1.2500 388.8092 1.2250 391.9866 1.2000 394.9602 1.1750 397.6864 1.1500 400.1266 1.1250 402.2473 1.1000 404.0203 1.0750 405.4229 1.0500 406.4372 1.0250 407.0508 1.0000 407.2562 0.9750 407.2797 0.9500 407.3499 0.9250 407.4653 0.9000 407.6238 0.8750 407.8225 0.8500 408.0578 0.8250 408.3260 0.8000 408.6228 0.7750 408.9437 0.7500 409.2842 0.7250 409.6395 0.7000 410.0047 0.6750 410.3747 0.6500 410.7442 0.6250 411.1076 0.6000 411.4590 0.5750 411.7925 0.5500 412.1018 0.5250 412.3811 0.5000 412.6243 0.4750 412.8262 0.4500 412.9821 0.4250 413.0883 0.4000 413.1423 0.3750 413.1431 0.3500 413.0913 0.3250 412.9894 0.3000 412.8414 0.2750 412.6532 0.2500 412.4324 0.2250 412.1877 0.2000 411.9290 0.1750 411.6669 0.1500 411.4122 0.1250 411.1754 0.1000 410.9663 0.0750 410.7938 0.0500 410.6651 0.0250 410.5856 0.0000 410.5587 PHonon/examples/GRID_recover_example/reference_2/alas.dyn20000644000175000017500000002422412341332531022040 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.23196695 -0.00000000 -0.02546736 0.00000000 0.02546736 -0.00000000 -0.02546736 0.00000000 0.23196695 -0.00000000 -0.02546736 0.00000000 0.02546736 -0.00000000 -0.02546736 0.00000000 0.23196695 -0.00000000 1 2 -0.16509354 -0.05848618 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 2 1 -0.16509354 0.05848618 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 2 2 0.23138198 0.00000000 -0.02106068 0.00000000 0.02106068 0.00000000 -0.02106068 0.00000000 0.23138198 0.00000000 -0.02106068 0.00000000 0.02106068 0.00000000 -0.02106068 0.00000000 0.23138198 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.23196695 0.00000000 -0.02546736 -0.00000000 0.02546736 0.00000000 -0.02546736 -0.00000000 0.23196695 0.00000000 -0.02546736 -0.00000000 0.02546736 0.00000000 -0.02546736 -0.00000000 0.23196695 0.00000000 1 2 -0.16509354 0.05848618 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 2 1 -0.16509354 -0.05848618 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 2 2 0.23138198 -0.00000000 -0.02106068 -0.00000000 0.02106068 -0.00000000 -0.02106068 -0.00000000 0.23138198 -0.00000000 -0.02106068 -0.00000000 0.02106068 -0.00000000 -0.02106068 -0.00000000 0.23138198 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23196695 -0.00000000 -0.02546736 0.00000000 -0.02546736 0.00000000 -0.02546736 0.00000000 0.23196695 -0.00000000 0.02546736 -0.00000000 -0.02546736 0.00000000 0.02546736 -0.00000000 0.23196695 -0.00000000 1 2 -0.16509354 -0.05848618 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 0.02947042 -0.04600210 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.16509354 -0.05848618 2 1 -0.16509354 0.05848618 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 0.02947042 0.04600210 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.16509354 0.05848618 2 2 0.23138198 0.00000000 -0.02106068 0.00000000 -0.02106068 0.00000000 -0.02106068 0.00000000 0.23138198 0.00000000 0.02106068 0.00000000 -0.02106068 0.00000000 0.02106068 0.00000000 0.23138198 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.23196695 0.00000000 -0.02546736 -0.00000000 -0.02546736 -0.00000000 -0.02546736 -0.00000000 0.23196695 0.00000000 0.02546736 0.00000000 -0.02546736 -0.00000000 0.02546736 0.00000000 0.23196695 0.00000000 1 2 -0.16509354 0.05848618 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 0.02947042 0.04600210 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.16509354 0.05848618 2 1 -0.16509354 -0.05848618 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 0.02947042 -0.04600210 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.16509354 -0.05848618 2 2 0.23138198 -0.00000000 -0.02106068 -0.00000000 -0.02106068 -0.00000000 -0.02106068 -0.00000000 0.23138198 -0.00000000 0.02106068 -0.00000000 -0.02106068 -0.00000000 0.02106068 -0.00000000 0.23138198 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.23196695 -0.00000000 0.02546736 -0.00000000 -0.02546736 0.00000000 0.02546736 -0.00000000 0.23196695 -0.00000000 -0.02546736 0.00000000 -0.02546736 0.00000000 -0.02546736 0.00000000 0.23196695 -0.00000000 1 2 -0.16509354 -0.05848618 0.02947042 -0.04600210 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.16509354 -0.05848618 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 2 1 -0.16509354 0.05848618 0.02947042 0.04600210 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.16509354 0.05848618 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 2 2 0.23138198 0.00000000 0.02106068 0.00000000 -0.02106068 0.00000000 0.02106068 0.00000000 0.23138198 0.00000000 -0.02106068 0.00000000 -0.02106068 0.00000000 -0.02106068 0.00000000 0.23138198 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.23196695 0.00000000 0.02546736 0.00000000 -0.02546736 -0.00000000 0.02546736 0.00000000 0.23196695 0.00000000 -0.02546736 -0.00000000 -0.02546736 -0.00000000 -0.02546736 -0.00000000 0.23196695 0.00000000 1 2 -0.16509354 0.05848618 0.02947042 0.04600210 -0.02947042 -0.04600210 0.02947042 0.04600210 -0.16509354 0.05848618 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.16509354 0.05848618 2 1 -0.16509354 -0.05848618 0.02947042 -0.04600210 -0.02947042 0.04600210 0.02947042 -0.04600210 -0.16509354 -0.05848618 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.02947042 0.04600210 -0.16509354 -0.05848618 2 2 0.23138198 -0.00000000 0.02106068 -0.00000000 -0.02106068 -0.00000000 0.02106068 -0.00000000 0.23138198 -0.00000000 -0.02106068 -0.00000000 -0.02106068 -0.00000000 -0.02106068 -0.00000000 0.23138198 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.23196695 -0.00000000 0.02546736 -0.00000000 0.02546736 -0.00000000 0.02546736 -0.00000000 0.23196695 -0.00000000 0.02546736 -0.00000000 0.02546736 -0.00000000 0.02546736 -0.00000000 0.23196695 -0.00000000 1 2 -0.05848618 0.16509354 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.05848618 0.16509354 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.05848618 0.16509354 2 1 -0.05848618 -0.16509354 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.05848618 -0.16509354 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.05848618 -0.16509354 2 2 0.23138198 0.00000000 0.02106068 0.00000000 0.02106068 0.00000000 0.02106068 0.00000000 0.23138198 0.00000000 0.02106068 0.00000000 0.02106068 0.00000000 0.02106068 0.00000000 0.23138198 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23196695 0.00000000 0.02546736 0.00000000 0.02546736 0.00000000 0.02546736 0.00000000 0.23196695 0.00000000 0.02546736 0.00000000 0.02546736 0.00000000 0.02546736 0.00000000 0.23196695 0.00000000 1 2 -0.05848618 -0.16509354 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.05848618 -0.16509354 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.04600210 0.02947042 -0.05848618 -0.16509354 2 1 -0.05848618 0.16509354 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.05848618 0.16509354 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.04600210 -0.02947042 -0.05848618 0.16509354 2 2 0.23138198 -0.00000000 0.02106068 -0.00000000 0.02106068 -0.00000000 0.02106068 -0.00000000 0.23138198 -0.00000000 0.02106068 -0.00000000 0.02106068 -0.00000000 0.02106068 -0.00000000 0.23138198 -0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.767015 [THz] = 58.941293 [cm-1] ( -0.080429 -0.475714 -0.146019 -0.479923 -0.065591 -0.004209 ) ( -0.113247 -0.480285 -0.180470 -0.480285 -0.067223 0.000000 ) omega( 2) = 1.767015 [THz] = 58.941293 [cm-1] ( -0.296050 -0.073540 0.269802 -0.037232 0.565852 0.036308 ) ( -0.306989 -0.055672 0.272943 -0.055672 0.579932 0.000000 ) omega( 3) = 4.537017 [THz] = 151.338610 [cm-1] ( 0.204662 0.290145 -0.204662 -0.290145 0.204662 0.290145 ) ( 0.455261 0.000000 -0.455261 -0.000000 0.455261 0.000000 ) omega( 4) = 11.004503 [THz] = 367.070710 [cm-1] ( -0.425607 -0.513527 -0.425607 -0.513527 0.000000 -0.000000 ) ( 0.161125 0.170844 0.161125 0.170844 0.000000 0.000000 ) omega( 5) = 11.004503 [THz] = 367.070710 [cm-1] ( -0.384286 -0.024657 0.384286 0.024657 0.768572 0.049315 ) ( 0.135584 -0.000000 -0.135584 -0.000000 -0.271168 0.000000 ) omega( 6) = 12.135803 [THz] = 404.806812 [cm-1] ( 0.320393 0.454214 -0.320393 -0.454214 0.320393 0.454214 ) ( -0.156114 0.000000 0.156114 -0.000000 -0.156114 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/q2r.out0000644000175000017500000001060112341332531021551 0ustar mbamba Program Q2R v.5.0.2 starts on 25Jan2013 at 10:54:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74227 0.00000 0.00000 0.00000 13.74227 -0.00000 -0.00000 -0.00000 13.74227 na= 1 1.88294 0.00000 -0.00000 0.00000 1.88294 -0.00000 -0.00000 -0.00000 1.88294 na= 2 -3.23358 0.00000 0.00000 0.00000 -3.23358 0.00000 0.00000 0.00000 -3.23358 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 q= -0.50000000 -0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.50000000 0.00000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.00000000 1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 -1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.02s CPU 0.02s WALL This run was terminated on: 10:54:47 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/alas.freq0000644000175000017500000004010312341332531022113 0ustar mbamba &plot nbnd= 6, nks= 161 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 0.0000 375.5151 375.5151 410.5587 0.025000 0.000000 0.000000 4.8367 4.8367 8.8122 375.4625 375.4625 410.5856 0.050000 0.000000 0.000000 9.6611 9.6611 17.6030 375.3039 375.3039 410.6651 0.075000 0.000000 0.000000 14.4611 14.4611 26.3480 375.0382 375.0382 410.7938 0.100000 0.000000 0.000000 19.2243 19.2243 35.0260 374.6631 374.6631 410.9663 0.125000 0.000000 0.000000 23.9387 23.9387 43.6169 374.1763 374.1763 411.1754 0.150000 0.000000 0.000000 28.5921 28.5921 52.1019 373.5752 373.5752 411.4122 0.175000 0.000000 0.000000 33.1722 33.1722 60.4642 372.8582 372.8582 411.6669 0.200000 0.000000 0.000000 37.6671 37.6671 68.6890 372.0244 372.0244 411.9290 0.225000 0.000000 0.000000 42.0645 42.0645 76.7633 371.0747 371.0747 412.1877 0.250000 0.000000 0.000000 46.3523 46.3523 84.6762 370.0121 370.0121 412.4324 0.275000 0.000000 0.000000 50.5179 50.5179 92.4187 368.8420 368.8420 412.6532 0.300000 0.000000 0.000000 54.5501 54.5501 99.9832 367.5728 367.5728 412.8414 0.325000 0.000000 0.000000 58.4362 58.4362 107.3638 366.2158 366.2158 412.9894 0.350000 0.000000 0.000000 62.1645 62.1645 114.5558 364.7854 364.7854 413.0913 0.375000 0.000000 0.000000 65.7231 65.7231 121.5552 363.2986 363.2986 413.1431 0.400000 0.000000 0.000000 69.1008 69.1008 128.3589 361.7752 361.7752 413.1423 0.425000 0.000000 0.000000 72.2866 72.2866 134.9641 360.2370 360.2370 413.0883 0.450000 0.000000 0.000000 75.2705 75.2705 141.3680 358.7072 358.7072 412.9821 0.475000 0.000000 0.000000 78.0435 78.0435 147.5679 357.2094 357.2094 412.8262 0.500000 0.000000 0.000000 80.5977 80.5977 153.5607 355.7675 355.7675 412.6243 0.525000 0.000000 0.000000 82.9271 82.9271 159.3427 354.4037 354.4037 412.3811 0.550000 0.000000 0.000000 85.0275 85.0275 164.9098 353.1386 353.1386 412.1018 0.575000 0.000000 0.000000 86.8976 86.8976 170.2569 351.9896 351.9896 411.7925 0.600000 0.000000 0.000000 88.5387 88.5387 175.3782 350.9705 350.9705 411.4590 0.625000 0.000000 0.000000 89.9551 89.9551 180.2667 350.0910 350.0910 411.1076 0.650000 0.000000 0.000000 91.1547 91.1547 184.9150 349.3558 349.3558 410.7442 0.675000 0.000000 0.000000 92.1484 92.1484 189.3142 348.7649 348.7649 410.3747 0.700000 0.000000 0.000000 92.9507 92.9507 193.4550 348.3135 348.3135 410.0047 0.725000 0.000000 0.000000 93.5785 93.5785 197.3269 347.9925 347.9925 409.6395 0.750000 0.000000 0.000000 94.0513 94.0513 200.9189 347.7889 347.7889 409.2842 0.775000 0.000000 0.000000 94.3900 94.3900 204.2194 347.6866 347.6866 408.9437 0.800000 0.000000 0.000000 94.6168 94.6168 207.2163 347.6673 347.6673 408.6228 0.825000 0.000000 0.000000 94.7536 94.7536 209.8975 347.7114 347.7114 408.3260 0.850000 0.000000 0.000000 94.8220 94.8220 212.2509 347.7991 347.7991 408.0578 0.875000 0.000000 0.000000 94.8421 94.8421 214.2651 347.9111 347.9111 407.8225 0.900000 0.000000 0.000000 94.8321 94.8321 215.9294 348.0296 348.0296 407.6238 0.925000 0.000000 0.000000 94.8073 94.8073 217.2345 348.1392 348.1392 407.4653 0.950000 0.000000 0.000000 94.7805 94.7805 218.1725 348.2269 348.2269 407.3499 0.975000 0.000000 0.000000 94.7606 94.7606 218.7378 348.2835 348.2835 407.2797 1.000000 0.000000 0.000000 94.7534 94.7534 218.9266 348.3030 348.3030 407.2562 1.000000 0.025000 0.000000 94.9078 94.9948 218.8300 348.2779 348.3255 407.0508 1.000000 0.050000 0.000000 95.3689 95.7123 218.5417 348.2043 348.3924 406.4372 1.000000 0.075000 0.000000 96.1298 96.8861 218.0651 348.0867 348.5012 405.4229 1.000000 0.100000 0.000000 97.1792 98.4842 217.4064 347.9331 348.6480 404.0203 1.000000 0.125000 0.000000 98.5008 100.4645 216.5742 347.7544 348.8279 402.2473 1.000000 0.150000 0.000000 100.0739 102.7765 215.5794 347.5644 349.0349 400.1266 1.000000 0.175000 0.000000 101.8724 105.3630 214.4357 347.3801 349.2625 397.6864 1.000000 0.200000 0.000000 103.8655 108.1620 213.1598 347.2212 349.5037 394.9602 1.000000 0.225000 0.000000 106.0169 111.1079 211.7713 347.1101 349.7516 391.9866 1.000000 0.250000 0.000000 108.2852 114.1327 210.2935 347.0716 349.9996 388.8092 1.000000 0.275000 0.000000 110.6233 117.1666 208.7541 347.1323 350.2414 385.4760 1.000000 0.300000 0.000000 112.9788 120.1391 207.1851 347.3203 350.4716 382.0392 1.000000 0.325000 0.000000 115.2935 122.9793 205.6242 347.6644 350.6851 378.5539 1.000000 0.350000 0.000000 117.5046 125.6178 204.1143 348.1926 350.8778 375.0774 1.000000 0.375000 0.000000 119.5447 127.9875 202.7038 348.9310 351.0461 371.6678 1.000000 0.400000 0.000000 121.3444 130.0256 201.4450 349.9006 351.1874 368.3843 1.000000 0.425000 0.000000 122.8349 131.6758 200.3917 351.1120 351.2994 365.2888 1.000000 0.450000 0.000000 123.9530 132.8909 199.5949 351.3805 352.5493 362.4585 1.000000 0.475000 0.000000 124.6468 133.6350 199.0975 351.4296 354.0931 360.0593 1.000000 0.500000 0.000000 124.8821 133.8855 198.9282 351.4460 355.0230 358.8410 1.000000 0.525000 0.000000 124.6468 133.6350 199.0975 351.4296 354.0931 360.0593 1.000000 0.550000 0.000000 123.9530 132.8909 199.5949 351.3805 352.5493 362.4585 1.000000 0.575000 0.000000 122.8349 131.6758 200.3917 351.1120 351.2994 365.2888 1.000000 0.600000 0.000000 121.3444 130.0256 201.4450 349.9006 351.1874 368.3843 1.000000 0.625000 0.000000 119.5447 127.9875 202.7038 348.9310 351.0461 371.6678 1.000000 0.650000 0.000000 117.5046 125.6178 204.1143 348.1926 350.8778 375.0774 1.000000 0.675000 0.000000 115.2935 122.9793 205.6242 347.6644 350.6851 378.5539 1.000000 0.700000 0.000000 112.9788 120.1391 207.1851 347.3203 350.4716 382.0392 1.000000 0.725000 0.000000 110.6233 117.1666 208.7541 347.1323 350.2414 385.4760 1.000000 0.750000 0.000000 108.2852 114.1327 210.2935 347.0716 349.9996 388.8092 1.000000 0.775000 0.000000 106.0169 111.1079 211.7713 347.1101 349.7516 391.9866 1.000000 0.800000 0.000000 103.8655 108.1620 213.1598 347.2212 349.5037 394.9602 1.000000 0.825000 0.000000 101.8724 105.3630 214.4357 347.3801 349.2625 397.6864 1.000000 0.850000 0.000000 100.0739 102.7765 215.5794 347.5644 349.0349 400.1266 1.000000 0.875000 0.000000 98.5008 100.4645 216.5742 347.7544 348.8279 402.2473 1.000000 0.900000 0.000000 97.1792 98.4842 217.4064 347.9331 348.6480 404.0203 1.000000 0.925000 0.000000 96.1298 96.8861 218.0651 348.0867 348.5012 405.4229 1.000000 0.950000 0.000000 95.3689 95.7123 218.5417 348.2043 348.3924 406.4372 1.000000 0.975000 0.000000 94.9078 94.9948 218.8300 348.2779 348.3255 407.0508 1.000000 1.000000 0.000000 94.7534 94.7534 218.9266 348.3030 348.3030 407.2562 0.975000 0.975000 0.000000 94.7693 95.5242 218.7339 348.2833 348.3172 406.8468 0.950000 0.950000 0.000000 94.8150 97.7622 218.1636 348.2207 348.3608 405.6404 0.925000 0.925000 0.000000 94.8849 101.2612 217.2377 348.1047 348.4359 403.7006 0.900000 0.900000 0.000000 94.9695 105.7253 215.9925 347.9197 348.5465 401.1312 0.875000 0.875000 0.000000 95.0565 110.8156 214.4773 347.6484 348.6970 398.0714 0.850000 0.850000 0.000000 95.1308 116.1879 212.7526 347.2756 348.8930 394.6885 0.825000 0.825000 0.000000 95.1754 121.5156 210.8881 346.7941 349.1399 391.1684 0.800000 0.800000 0.000000 95.1715 126.5041 208.9583 346.2120 349.4429 387.7005 0.775000 0.775000 0.000000 95.0990 130.9001 207.0355 345.5612 349.8068 384.4611 0.750000 0.750000 0.000000 94.9369 134.5043 205.1773 344.9045 350.2354 381.5941 0.725000 0.725000 0.000000 94.6636 137.1853 203.4115 344.3374 350.7313 379.1970 0.700000 0.700000 0.000000 94.2570 138.8921 201.7218 343.9804 351.2963 377.3147 0.675000 0.675000 0.000000 93.6947 139.6553 200.0440 343.9621 351.9306 375.9455 0.650000 0.650000 0.000000 92.9550 139.5708 198.2779 344.3966 352.6336 375.0537 0.625000 0.625000 0.000000 92.0166 138.7692 196.3104 345.3647 353.4035 374.5845 0.600000 0.600000 0.000000 90.8598 137.3817 194.0403 346.9014 354.2375 374.4779 0.575000 0.575000 0.000000 89.4667 135.5152 191.3942 348.9894 355.1321 374.6804 0.550000 0.550000 0.000000 87.8222 133.2396 188.3301 351.5566 356.0831 375.1567 0.525000 0.525000 0.000000 85.9144 130.5875 184.8327 354.4723 357.0854 375.9050 0.500000 0.500000 0.000000 83.7352 127.5615 180.9041 357.5414 358.1337 376.9730 0.475000 0.475000 0.000000 81.2808 124.1449 176.5542 359.2218 360.5055 378.4674 0.450000 0.450000 0.000000 78.5517 120.3127 171.7922 360.3431 363.0834 380.5218 0.425000 0.425000 0.000000 75.5529 116.0413 166.6212 361.4905 365.0777 383.1975 0.400000 0.400000 0.000000 72.2937 111.3155 161.0342 362.6562 366.4709 386.3931 0.375000 0.375000 0.000000 68.7873 106.1322 155.0133 363.8318 367.3907 389.8823 0.350000 0.350000 0.000000 65.0504 100.5031 148.5305 365.0083 368.0038 393.4222 0.325000 0.325000 0.000000 61.1023 94.4544 141.5502 366.1761 368.4539 396.8150 0.300000 0.300000 0.000000 56.9648 88.0254 134.0334 367.3248 368.8485 399.9192 0.275000 0.275000 0.000000 52.6604 81.2663 125.9419 368.4435 369.2626 402.6433 0.250000 0.250000 0.000000 48.2125 74.2347 117.2437 369.5207 369.7435 404.9372 0.225000 0.225000 0.000000 43.6439 66.9922 107.9167 370.3144 370.5444 406.7855 0.200000 0.200000 0.000000 38.9766 59.6005 97.9532 370.9765 371.5028 408.2020 0.175000 0.175000 0.000000 34.2307 52.1177 87.3617 371.7125 372.3836 409.2237 0.150000 0.150000 0.000000 29.4241 44.5940 76.1688 372.4900 373.1751 409.9052 0.125000 0.125000 0.000000 24.5723 37.0702 64.4193 373.2662 373.8664 410.3126 0.100000 0.100000 0.000000 19.6882 29.5745 52.1752 373.9925 374.4472 410.5172 0.075000 0.075000 0.000000 14.7818 22.1223 39.5148 374.6201 374.9087 410.5888 0.050000 0.050000 0.000000 9.8610 14.7162 26.5293 375.1046 375.2438 410.5897 0.025000 0.025000 0.000000 4.9311 7.3476 13.3208 375.4105 375.4470 410.5692 0.000000 0.000000 0.000000 -0.0000 -0.0000 -0.0000 375.5151 375.5151 410.5587 0.012500 0.012500 0.012500 3.4540 3.4540 8.5471 375.4850 375.4850 410.5576 0.025000 0.025000 0.025000 6.9004 6.9004 17.0763 375.3946 375.3946 410.5537 0.037500 0.037500 0.037500 10.3355 10.3355 25.5717 375.2449 375.2449 410.5453 0.050000 0.050000 0.050000 13.7504 13.7504 34.0155 375.0370 375.0370 410.5295 0.062500 0.062500 0.062500 17.1382 17.1382 42.3914 374.7728 374.7728 410.5025 0.075000 0.075000 0.075000 20.4914 20.4914 50.6832 374.4545 374.4545 410.4595 0.087500 0.087500 0.087500 23.8019 23.8019 58.8760 374.0851 374.0851 410.3950 0.100000 0.100000 0.100000 27.0613 27.0613 66.9551 373.6682 373.6682 410.3029 0.112500 0.112500 0.112500 30.2604 30.2604 74.9071 373.2079 373.2079 410.1766 0.125000 0.125000 0.125000 33.3895 33.3895 82.7194 372.7091 372.7091 410.0094 0.137500 0.137500 0.137500 36.4386 36.4386 90.3805 372.1773 372.1773 409.7943 0.150000 0.150000 0.150000 39.3972 39.3972 97.8800 371.6185 371.6185 409.5247 0.162500 0.162500 0.162500 42.2543 42.2543 105.2085 371.0394 371.0394 409.1942 0.175000 0.175000 0.175000 44.9992 44.9992 112.3580 370.4471 370.4471 408.7970 0.187500 0.187500 0.187500 47.6207 47.6207 119.3213 369.8493 369.8493 408.3278 0.200000 0.200000 0.200000 50.1082 50.1082 126.0923 369.2536 369.2536 407.7825 0.212500 0.212500 0.212500 52.4515 52.4515 132.6657 368.6680 368.6680 407.1578 0.225000 0.225000 0.225000 54.6410 54.6410 139.0372 368.1002 368.1002 406.4514 0.237500 0.237500 0.237500 56.6682 56.6682 145.2027 367.5578 367.5578 405.6628 0.250000 0.250000 0.250000 58.5257 58.5257 151.1588 367.0477 367.0477 404.7925 0.262500 0.262500 0.262500 60.2079 60.2079 156.9023 366.5763 366.5763 403.8426 0.275000 0.275000 0.275000 61.7110 61.7110 162.4298 366.1489 366.1489 402.8171 0.287500 0.287500 0.287500 63.0330 63.0330 167.7376 365.7697 365.7697 401.7214 0.300000 0.300000 0.300000 64.1746 64.1746 172.8217 365.4418 365.4418 400.5628 0.312500 0.312500 0.312500 65.1389 65.1389 177.6773 365.1668 365.1668 399.3503 0.325000 0.325000 0.325000 65.9315 65.9315 182.2985 364.9447 364.9447 398.0951 0.337500 0.337500 0.337500 66.5607 66.5607 186.6784 364.7744 364.7744 396.8097 0.350000 0.350000 0.350000 67.0376 67.0376 190.8088 364.6531 364.6531 395.5087 0.362500 0.362500 0.362500 67.3757 67.3757 194.6803 364.5767 364.5767 394.2082 0.375000 0.375000 0.375000 67.5907 67.5907 198.2820 364.5401 364.5401 392.9258 0.387500 0.387500 0.387500 67.7004 67.7004 201.6017 364.5371 364.5371 391.6804 0.400000 0.400000 0.400000 67.7237 67.7237 204.6264 364.5611 364.5611 390.4917 0.412500 0.412500 0.412500 67.6808 67.6808 207.3419 364.6048 364.6048 389.3799 0.425000 0.425000 0.425000 67.5918 67.5918 209.7339 364.6609 364.6609 388.3652 0.437500 0.437500 0.437500 67.4766 67.4766 211.7881 364.7223 364.7223 387.4670 0.450000 0.450000 0.450000 67.3535 67.3535 213.4907 364.7827 364.7827 386.7038 0.462500 0.462500 0.462500 67.2391 67.2391 214.8294 364.8360 364.8360 386.0916 0.475000 0.475000 0.475000 67.1469 67.1469 215.7936 364.8778 364.8778 385.6441 0.487500 0.487500 0.487500 67.0874 67.0874 216.3755 364.9042 364.9042 385.3713 0.500000 0.500000 0.500000 67.0668 67.0668 216.5700 364.9133 364.9133 385.2797 PHonon/examples/GRID_recover_example/reference_2/alas.dyn40000644000175000017500000002007212341332531022037 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29828100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 1 2 -0.10075579 0.10075579 0.00000000 0.00000000 -0.07751829 -0.07751829 0.00000000 0.00000000 -0.13097137 0.13097137 0.00000000 0.00000000 -0.07751829 -0.07751829 0.00000000 0.00000000 -0.10075579 0.10075579 2 1 -0.10075579 -0.10075579 0.00000000 -0.00000000 -0.07751829 0.07751829 0.00000000 -0.00000000 -0.13097137 -0.13097137 0.00000000 -0.00000000 -0.07751829 0.07751829 0.00000000 -0.00000000 -0.10075579 -0.10075579 2 2 0.21594983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27124867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21594983 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29828100 0.00000000 1 2 -0.10075579 -0.10075579 -0.07751829 0.07751829 -0.00000000 0.00000000 -0.07751829 0.07751829 -0.10075579 -0.10075579 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.13097137 -0.13097137 2 1 -0.10075579 0.10075579 -0.07751829 -0.07751829 0.00000000 0.00000000 -0.07751829 -0.07751829 -0.10075579 0.10075579 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.13097137 0.13097137 2 2 0.21594983 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.21594983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27124867 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29828100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 1 2 -0.10075579 -0.10075579 -0.00000000 -0.00000000 -0.07751829 0.07751829 -0.00000000 0.00000000 -0.13097137 -0.13097137 -0.00000000 -0.00000000 -0.07751829 0.07751829 -0.00000000 0.00000000 -0.10075579 -0.10075579 2 1 -0.10075579 0.10075579 0.00000000 0.00000000 -0.07751829 -0.07751829 0.00000000 -0.00000000 -0.13097137 0.13097137 0.00000000 0.00000000 -0.07751829 -0.07751829 0.00000000 0.00000000 -0.10075579 0.10075579 2 2 0.21594983 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.27124867 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.21594983 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29828100 0.00000000 1 2 -0.10075579 0.10075579 -0.07751829 -0.07751829 0.00000000 0.00000000 -0.07751829 -0.07751829 -0.10075579 0.10075579 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.13097137 0.13097137 2 1 -0.10075579 -0.10075579 -0.07751829 0.07751829 -0.00000000 0.00000000 -0.07751829 0.07751829 -0.10075579 -0.10075579 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.13097137 -0.13097137 2 2 0.21594983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21594983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27124867 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.29828100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 1 2 -0.13097137 0.13097137 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.10075579 0.10075579 -0.07751829 -0.07751829 0.00000000 0.00000000 -0.07751829 -0.07751829 -0.10075579 0.10075579 2 1 -0.13097137 -0.13097137 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.10075579 -0.10075579 -0.07751829 0.07751829 0.00000000 0.00000000 -0.07751829 0.07751829 -0.10075579 -0.10075579 2 2 0.27124867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21594983 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21594983 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.29828100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409340 0.00000000 1 2 -0.13097137 -0.13097137 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.10075579 -0.10075579 -0.07751829 0.07751829 -0.00000000 -0.00000000 -0.07751829 0.07751829 -0.10075579 -0.10075579 2 1 -0.13097137 0.13097137 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.10075579 0.10075579 -0.07751829 -0.07751829 0.00000000 -0.00000000 -0.07751829 -0.07751829 -0.10075579 0.10075579 2 2 0.27124867 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21594983 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.21594983 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.425249 [THz] = 80.897602 [cm-1] ( 0.308569 0.380992 -0.000000 -0.000000 0.329526 -0.385247 ) ( -0.064954 0.078670 -0.000000 -0.000000 0.701584 -0.000000 ) omega( 2) = 2.425249 [THz] = 80.897602 [cm-1] ( -0.008825 -0.506877 0.000000 0.000000 0.480517 -0.097331 ) ( 0.446688 -0.541008 -0.000000 0.000000 0.102020 0.000000 ) omega( 3) = 4.609037 [THz] = 153.740938 [cm-1] ( 0.000000 -0.000000 0.459751 -0.378137 0.000000 0.000000 ) ( 0.000000 -0.000000 0.799734 0.077897 0.000000 -0.000000 ) omega( 4) = 10.666368 [THz] = 355.791736 [cm-1] ( -0.579383 -0.611735 -0.000000 -0.000000 0.309137 -0.284247 ) ( -0.010340 0.330788 0.000000 0.000000 0.064851 0.000000 ) omega( 5) = 10.666368 [THz] = 355.791736 [cm-1] ( -0.300106 -0.293766 -0.000000 0.000000 -0.598212 0.593335 ) ( 0.002026 -0.064820 -0.000000 -0.000000 0.330950 0.000000 ) omega( 6) = 12.370550 [THz] = 412.637142 [cm-1] ( 0.000000 0.000000 -0.823248 -0.505782 -0.000000 0.000000 ) ( 0.000000 -0.000000 0.059890 0.250720 -0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/alas.dyn70000644000175000017500000001166312341332531022050 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.18683060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33868459 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.18683060 0.00000000 1 2 0.00000000 -0.00000000 0.00000000 0.00000000 -0.16880235 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.16880235 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 2 1 0.00000000 0.00000000 0.00000000 0.00000000 -0.16880235 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.16880235 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.22039189 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27216044 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.22039189 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.18683060 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.18683060 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.33868459 0.00000000 1 2 0.00000000 -0.00000000 -0.16880235 0.00000000 0.00000000 0.00000000 -0.16880235 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 2 1 0.00000000 0.00000000 -0.16880235 -0.00000000 0.00000000 0.00000000 -0.16880235 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.22039189 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.22039189 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27216044 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.33868459 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18683060 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18683060 0.00000000 1 2 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.16880235 0.00000000 -0.00000000 0.00000000 -0.16880235 0.00000000 -0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.16880235 -0.00000000 -0.00000000 -0.00000000 -0.16880235 -0.00000000 0.00000000 0.00000000 2 2 0.27216044 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.22039189 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.22039189 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.848262 [THz] = 95.007806 [cm-1] ( 0.430690 0.000000 0.000000 0.000000 0.561876 0.000000 ) ( 0.560531 0.000000 -0.000000 0.000000 0.429659 0.000000 ) omega( 2) = 2.848262 [THz] = 95.007806 [cm-1] ( 0.561876 0.000000 -0.000000 0.000000 -0.430690 0.000000 ) ( -0.429659 0.000000 -0.000000 0.000000 0.560531 0.000000 ) omega( 3) = 6.567856 [THz] = 219.080080 [cm-1] ( 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ( -0.000000 0.000000 1.000000 -0.000000 0.000000 -0.000000 ) omega( 4) = 10.442612 [THz] = 348.328034 [cm-1] ( -0.684719 0.000000 0.000000 0.000000 0.644884 0.000000 ) ( -0.232791 0.000000 -0.000000 0.000000 0.247171 0.000000 ) omega( 5) = 10.442612 [THz] = 348.328034 [cm-1] ( 0.644884 0.000000 0.000000 0.000000 0.684719 0.000000 ) ( -0.247171 0.000000 -0.000000 0.000000 -0.232791 0.000000 ) omega( 6) = 12.209187 [THz] = 407.254626 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/alas.dyn50000644000175000017500000006554412341332531022055 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.20166239 0.00000000 -0.01029473 -0.01350093 0.00835824 0.00000000 -0.01029473 0.01350093 0.27605165 0.00000000 -0.01029473 0.01350093 0.00835824 0.00000000 -0.01029473 -0.01350093 0.20166239 0.00000000 1 2 -0.05022679 0.04954246 -0.03454176 0.04728170 -0.03788801 -0.12274163 -0.03886596 0.03772606 -0.06096312 0.06128743 -0.03886596 0.03772606 -0.03788801 -0.12274163 -0.03454176 0.04728170 -0.05022679 0.04954246 2 1 -0.05022679 -0.04954246 -0.03886596 -0.03772606 -0.03788801 0.12274163 -0.03454176 -0.04728170 -0.06096312 -0.06128743 -0.03454176 -0.04728170 -0.03788801 0.12274163 -0.03886596 -0.03772606 -0.05022679 -0.04954246 2 2 0.22695707 0.00000000 -0.00966481 -0.01148991 0.01554943 0.00000000 -0.00966481 0.01148991 0.25763310 0.00000000 -0.00966481 0.01148991 0.01554943 0.00000000 -0.00966481 -0.01148991 0.22695707 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.20166239 -0.00000000 -0.01029473 0.01350093 0.00835824 -0.00000000 -0.01029473 -0.01350093 0.27605165 -0.00000000 -0.01029473 -0.01350093 0.00835824 -0.00000000 -0.01029473 0.01350093 0.20166239 -0.00000000 1 2 -0.05022679 -0.04954246 -0.03454176 -0.04728170 -0.03788801 0.12274163 -0.03886596 -0.03772606 -0.06096312 -0.06128743 -0.03886596 -0.03772606 -0.03788801 0.12274163 -0.03454176 -0.04728170 -0.05022679 -0.04954246 2 1 -0.05022679 0.04954246 -0.03886596 0.03772606 -0.03788801 -0.12274163 -0.03454176 0.04728170 -0.06096312 0.06128743 -0.03454176 0.04728170 -0.03788801 -0.12274163 -0.03886596 0.03772606 -0.05022679 0.04954246 2 2 0.22695707 -0.00000000 -0.00966481 0.01148991 0.01554943 -0.00000000 -0.00966481 -0.01148991 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-0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.27605165 0.00000000 0.01029473 -0.01350093 -0.01029473 0.01350093 0.01029473 0.01350093 0.20166239 0.00000000 -0.00835824 0.00000000 -0.01029473 -0.01350093 -0.00835824 0.00000000 0.20166239 0.00000000 1 2 -0.06128743 -0.06096312 0.03772606 0.03886596 -0.03772606 -0.03886596 0.04728170 0.03454176 -0.04954246 -0.05022679 -0.12274163 0.03788801 -0.04728170 -0.03454176 -0.12274163 0.03788801 -0.04954246 -0.05022679 2 1 -0.06128743 0.06096312 0.04728170 -0.03454176 -0.04728170 0.03454176 0.03772606 -0.03886596 -0.04954246 0.05022679 -0.12274163 -0.03788801 -0.03772606 0.03886596 -0.12274163 -0.03788801 -0.04954246 0.05022679 2 2 0.25763310 0.00000000 0.00966481 -0.01148991 -0.00966481 0.01148991 0.00966481 0.01148991 0.22695707 0.00000000 -0.01554943 0.00000000 -0.00966481 -0.01148991 -0.01554943 0.00000000 0.22695707 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.27605165 -0.00000000 0.01029473 0.01350093 -0.01029473 -0.01350093 0.01029473 -0.01350093 0.20166239 -0.00000000 -0.00835824 -0.00000000 -0.01029473 0.01350093 -0.00835824 -0.00000000 0.20166239 -0.00000000 1 2 -0.06128743 0.06096312 0.03772606 -0.03886596 -0.03772606 0.03886596 0.04728170 -0.03454176 -0.04954246 0.05022679 -0.12274163 -0.03788801 -0.04728170 0.03454176 -0.12274163 -0.03788801 -0.04954246 0.05022679 2 1 -0.06128743 -0.06096312 0.04728170 0.03454176 -0.04728170 -0.03454176 0.03772606 0.03886596 -0.04954246 -0.05022679 -0.12274163 0.03788801 -0.03772606 -0.03886596 -0.12274163 0.03788801 -0.04954246 -0.05022679 2 2 0.25763310 -0.00000000 0.00966481 0.01148991 -0.00966481 -0.01148991 0.00966481 -0.01148991 0.22695707 -0.00000000 -0.01554943 -0.00000000 -0.00966481 0.01148991 -0.01554943 -0.00000000 0.22695707 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.27605165 0.00000000 0.01029473 -0.01350093 0.01029473 -0.01350093 0.01029473 0.01350093 0.20166239 0.00000000 0.00835824 0.00000000 0.01029473 0.01350093 0.00835824 0.00000000 0.20166239 0.00000000 1 2 0.06128743 0.06096312 -0.03772606 -0.03886596 -0.03772606 -0.03886596 -0.04728170 -0.03454176 0.04954246 0.05022679 -0.12274163 0.03788801 -0.04728170 -0.03454176 -0.12274163 0.03788801 0.04954246 0.05022679 2 1 0.06128743 -0.06096312 -0.04728170 0.03454176 -0.04728170 0.03454176 -0.03772606 0.03886596 0.04954246 -0.05022679 -0.12274163 -0.03788801 -0.03772606 0.03886596 -0.12274163 -0.03788801 0.04954246 -0.05022679 2 2 0.25763310 0.00000000 0.00966481 -0.01148991 0.00966481 -0.01148991 0.00966481 0.01148991 0.22695707 0.00000000 0.01554943 0.00000000 0.00966481 0.01148991 0.01554943 0.00000000 0.22695707 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.27605165 -0.00000000 0.01029473 0.01350093 0.01029473 0.01350093 0.01029473 -0.01350093 0.20166239 -0.00000000 0.00835824 -0.00000000 0.01029473 -0.01350093 0.00835824 -0.00000000 0.20166239 -0.00000000 1 2 0.06128743 -0.06096312 -0.03772606 0.03886596 -0.03772606 0.03886596 -0.04728170 0.03454176 0.04954246 -0.05022679 -0.12274163 -0.03788801 -0.04728170 0.03454176 -0.12274163 -0.03788801 0.04954246 -0.05022679 2 1 0.06128743 0.06096312 -0.04728170 -0.03454176 -0.04728170 -0.03454176 -0.03772606 -0.03886596 0.04954246 0.05022679 -0.12274163 0.03788801 -0.03772606 -0.03886596 -0.12274163 0.03788801 0.04954246 0.05022679 2 2 0.25763310 -0.00000000 0.00966481 0.01148991 0.00966481 0.01148991 0.00966481 -0.01148991 0.22695707 -0.00000000 0.01554943 -0.00000000 0.00966481 -0.01148991 0.01554943 -0.00000000 0.22695707 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.27605165 0.00000000 -0.01029473 0.01350093 0.01029473 -0.01350093 -0.01029473 -0.01350093 0.20166239 0.00000000 -0.00835824 0.00000000 0.01029473 0.01350093 -0.00835824 0.00000000 0.20166239 0.00000000 1 2 -0.06128743 -0.06096312 -0.03772606 -0.03886596 0.03772606 0.03886596 -0.04728170 -0.03454176 -0.04954246 -0.05022679 -0.12274163 0.03788801 0.04728170 0.03454176 -0.12274163 0.03788801 -0.04954246 -0.05022679 2 1 -0.06128743 0.06096312 -0.04728170 0.03454176 0.04728170 -0.03454176 -0.03772606 0.03886596 -0.04954246 0.05022679 -0.12274163 -0.03788801 0.03772606 -0.03886596 -0.12274163 -0.03788801 -0.04954246 0.05022679 2 2 0.25763310 0.00000000 -0.00966481 0.01148991 0.00966481 -0.01148991 -0.00966481 -0.01148991 0.22695707 0.00000000 -0.01554943 0.00000000 0.00966481 0.01148991 -0.01554943 0.00000000 0.22695707 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.27605165 -0.00000000 -0.01029473 -0.01350093 0.01029473 0.01350093 -0.01029473 0.01350093 0.20166239 -0.00000000 -0.00835824 -0.00000000 0.01029473 -0.01350093 -0.00835824 -0.00000000 0.20166239 -0.00000000 1 2 -0.06128743 0.06096312 -0.03772606 0.03886596 0.03772606 -0.03886596 -0.04728170 0.03454176 -0.04954246 0.05022679 -0.12274163 -0.03788801 0.04728170 -0.03454176 -0.12274163 -0.03788801 -0.04954246 0.05022679 2 1 -0.06128743 -0.06096312 -0.04728170 -0.03454176 0.04728170 0.03454176 -0.03772606 -0.03886596 -0.04954246 -0.05022679 -0.12274163 0.03788801 0.03772606 0.03886596 -0.12274163 0.03788801 -0.04954246 -0.05022679 2 2 0.25763310 -0.00000000 -0.00966481 -0.01148991 0.00966481 0.01148991 -0.00966481 0.01148991 0.22695707 -0.00000000 -0.01554943 -0.00000000 0.00966481 -0.01148991 -0.01554943 -0.00000000 0.22695707 -0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.624864 [THz] = 87.556033 [cm-1] ( 0.035212 -0.491665 0.000000 0.000000 -0.035212 0.491665 ) ( 0.506977 0.000000 0.000000 0.000000 -0.506977 0.000000 ) omega( 2) = 3.807483 [THz] = 127.003964 [cm-1] ( -0.375480 -0.170493 -0.331390 0.158417 -0.375480 -0.170493 ) ( -0.422886 -0.000000 -0.288279 -0.290185 -0.422886 0.000000 ) omega( 3) = 5.905622 [THz] = 196.990338 [cm-1] ( 0.083572 -0.194405 0.164787 0.150816 0.083572 -0.194405 ) ( -0.376538 0.000000 0.470387 0.596421 -0.376538 0.000000 ) omega( 4) = 10.568634 [THz] = 352.531691 [cm-1] ( -0.047675 0.665676 0.000000 0.000000 0.047675 -0.665676 ) ( 0.233673 0.000000 -0.000000 0.000000 -0.233673 0.000000 ) omega( 5) = 10.588179 [THz] = 353.183629 [cm-1] ( -0.485985 -0.463279 0.012370 0.086984 -0.485985 -0.463279 ) ( 0.175702 0.000000 -0.020136 0.168866 0.175702 0.000000 ) omega( 6) = 11.477001 [THz] = 382.831543 [cm-1] ( 0.056347 0.056753 -0.733055 0.646405 0.056347 0.056753 ) ( 0.071860 -0.000000 0.147168 -0.003623 0.071860 -0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/matdyn.freq0000644000175000017500000000317512341332531022477 0ustar mbamba &plot nbnd= 6, nks= 16 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 -0.0000 375.5151 375.5151 410.5587 -0.166667 0.166667 -0.166667 43.1823 43.1823 107.6119 370.8431 370.8431 409.0695 -0.333333 0.333333 -0.333333 66.3685 66.3685 185.2457 364.8256 364.8256 397.2406 0.500000 -0.500000 0.500000 67.0668 67.0668 216.5700 364.9133 364.9133 385.2797 0.000000 0.333333 0.000000 59.6971 59.6971 109.7823 365.7464 365.7464 413.0287 -0.166667 0.500000 -0.166667 77.0877 94.6848 164.0764 357.3650 362.5601 399.8388 0.666667 -0.333333 0.666667 78.1965 109.4759 203.2613 357.8057 361.4547 377.2052 0.500000 -0.166667 0.500000 79.6648 109.6907 193.5984 359.9652 360.4725 378.3000 0.333333 0.000000 0.333333 62.4405 96.5150 143.9346 365.7884 368.3147 395.7102 0.000000 0.666667 0.000000 91.8392 91.8392 187.8760 348.9460 348.9460 410.4982 0.833333 -0.166667 0.833333 93.1624 119.4972 204.2882 348.6021 349.2676 393.2603 0.666667 0.000000 0.666667 93.4689 139.7152 199.4707 344.0518 352.1574 375.5976 0.000000 -1.000000 0.000000 94.7534 94.7534 218.9266 348.3030 348.3030 407.2562 0.666667 -0.333333 1.000000 101.4051 118.1405 185.7053 349.3079 360.6436 381.3182 0.500000 -0.166667 0.833333 107.0937 131.7785 198.6344 348.0890 360.9948 363.5272 -0.333333 -1.000000 0.000000 116.0453 123.8846 205.1129 347.8187 350.7518 377.3912 PHonon/examples/GRID_recover_example/reference_2/alas.dyn60000644000175000017500000003451012341332531022043 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.21969163 -0.00000000 0.00000000 -0.01743929 0.01849213 -0.00000000 0.00000000 0.01743929 0.23136026 -0.00000000 0.00000000 0.01743929 0.01849213 -0.00000000 0.00000000 -0.01743929 0.21969163 -0.00000000 1 2 -0.00000000 0.10679357 -0.07534833 -0.00000000 -0.00000000 -0.07070557 -0.09222497 0.00000000 -0.00000000 0.10835049 -0.09222497 -0.00000000 -0.00000000 -0.07070557 -0.07534833 -0.00000000 -0.00000000 0.10679357 2 1 -0.00000000 -0.10679357 -0.09222497 0.00000000 -0.00000000 0.07070557 -0.07534833 0.00000000 -0.00000000 -0.10835049 -0.07534833 0.00000000 -0.00000000 0.07070557 -0.09222497 0.00000000 -0.00000000 -0.10679357 2 2 0.23511147 0.00000000 0.00000000 -0.01315239 0.02639197 0.00000000 0.00000000 0.01315239 0.24393618 0.00000000 0.00000000 0.01315239 0.02639197 0.00000000 0.00000000 -0.01315239 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.21969163 0.00000000 0.00000000 0.01743929 0.01849213 0.00000000 0.00000000 -0.01743929 0.23136026 0.00000000 0.00000000 -0.01743929 0.01849213 0.00000000 0.00000000 0.01743929 0.21969163 0.00000000 1 2 0.00000000 -0.10679357 -0.07534833 0.00000000 0.00000000 0.07070557 -0.09222497 0.00000000 0.00000000 -0.10835049 -0.09222497 0.00000000 0.00000000 0.07070557 -0.07534833 0.00000000 -0.00000000 -0.10679357 2 1 0.00000000 0.10679357 -0.09222497 -0.00000000 0.00000000 -0.07070557 -0.07534833 -0.00000000 0.00000000 0.10835049 -0.07534833 -0.00000000 0.00000000 -0.07070557 -0.09222497 -0.00000000 -0.00000000 0.10679357 2 2 0.23511147 0.00000000 0.00000000 0.01315239 0.02639197 0.00000000 0.00000000 -0.01315239 0.24393618 0.00000000 0.00000000 -0.01315239 0.02639197 0.00000000 0.00000000 0.01315239 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.21969163 -0.00000000 -0.01849213 0.00000000 0.00000000 0.01743929 -0.01849213 0.00000000 0.21969163 -0.00000000 0.00000000 -0.01743929 0.00000000 -0.01743929 -0.00000000 0.01743929 0.23136026 -0.00000000 1 2 -0.10679357 -0.00000000 -0.07070557 0.00000000 -0.00000000 0.07534833 -0.07070557 0.00000000 -0.10679357 -0.00000000 0.00000000 -0.07534833 0.00000000 0.09222497 0.00000000 -0.09222497 -0.10835049 -0.00000000 2 1 -0.10679357 0.00000000 -0.07070557 -0.00000000 0.00000000 -0.09222497 -0.07070557 -0.00000000 -0.10679357 0.00000000 0.00000000 0.09222497 -0.00000000 -0.07534833 0.00000000 0.07534833 -0.10835049 0.00000000 2 2 0.23511147 0.00000000 -0.02639197 0.00000000 0.00000000 0.01315239 -0.02639197 0.00000000 0.23511147 0.00000000 0.00000000 -0.01315239 0.00000000 -0.01315239 0.00000000 0.01315239 0.24393618 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.21969163 0.00000000 0.00000000 -0.01743929 -0.01849213 0.00000000 0.00000000 0.01743929 0.23136026 -0.00000000 0.00000000 -0.01743929 -0.01849213 0.00000000 0.00000000 0.01743929 0.21969163 0.00000000 1 2 -0.10679357 -0.00000000 0.00000000 -0.07534833 -0.07070557 0.00000000 -0.00000000 -0.09222497 -0.10835049 -0.00000000 0.00000000 0.09222497 -0.07070557 0.00000000 -0.00000000 0.07534833 -0.10679357 -0.00000000 2 1 -0.10679357 0.00000000 0.00000000 0.09222497 -0.07070557 -0.00000000 0.00000000 0.07534833 -0.10835049 0.00000000 -0.00000000 -0.07534833 -0.07070557 -0.00000000 0.00000000 -0.09222497 -0.10679357 0.00000000 2 2 0.23511147 0.00000000 0.00000000 -0.01315239 -0.02639197 0.00000000 0.00000000 0.01315239 0.24393618 0.00000000 0.00000000 -0.01315239 -0.02639197 0.00000000 0.00000000 0.01315239 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.21969163 0.00000000 0.00000000 0.01743929 -0.01849213 0.00000000 0.00000000 -0.01743929 0.23136026 0.00000000 0.00000000 0.01743929 -0.01849213 0.00000000 0.00000000 -0.01743929 0.21969163 0.00000000 1 2 -0.10679357 -0.00000000 -0.00000000 0.07534833 -0.07070557 0.00000000 0.00000000 0.09222497 -0.10835049 -0.00000000 0.00000000 -0.09222497 -0.07070557 0.00000000 0.00000000 -0.07534833 -0.10679357 -0.00000000 2 1 -0.10679357 0.00000000 0.00000000 -0.09222497 -0.07070557 -0.00000000 -0.00000000 -0.07534833 -0.10835049 0.00000000 0.00000000 0.07534833 -0.07070557 -0.00000000 0.00000000 0.09222497 -0.10679357 0.00000000 2 2 0.23511147 0.00000000 0.00000000 0.01315239 -0.02639197 0.00000000 0.00000000 -0.01315239 0.24393618 0.00000000 0.00000000 0.01315239 -0.02639197 0.00000000 0.00000000 -0.01315239 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.21969163 0.00000000 0.01849213 0.00000000 0.00000000 -0.01743929 0.01849213 0.00000000 0.21969163 0.00000000 0.00000000 -0.01743929 0.00000000 0.01743929 -0.00000000 0.01743929 0.23136026 0.00000000 1 2 -0.00000000 0.10679357 -0.00000000 -0.07070557 -0.07534833 -0.00000000 -0.00000000 -0.07070557 -0.00000000 0.10679357 -0.07534833 -0.00000000 -0.09222497 0.00000000 -0.09222497 0.00000000 -0.00000000 0.10835049 2 1 -0.00000000 -0.10679357 -0.00000000 0.07070557 -0.09222497 0.00000000 -0.00000000 0.07070557 -0.00000000 -0.10679357 -0.09222497 0.00000000 -0.07534833 0.00000000 -0.07534833 0.00000000 -0.00000000 -0.10835049 2 2 0.23511147 0.00000000 0.02639197 0.00000000 0.00000000 -0.01315239 0.02639197 0.00000000 0.23511147 0.00000000 0.00000000 -0.01315239 0.00000000 0.01315239 0.00000000 0.01315239 0.24393618 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.21969163 -0.00000000 0.01849213 -0.00000000 0.00000000 0.01743929 0.01849213 -0.00000000 0.21969163 -0.00000000 0.00000000 0.01743929 0.00000000 -0.01743929 -0.00000000 -0.01743929 0.23136026 -0.00000000 1 2 -0.00000000 -0.10679357 0.00000000 0.07070557 -0.07534833 0.00000000 0.00000000 0.07070557 -0.00000000 -0.10679357 -0.07534833 0.00000000 -0.09222497 0.00000000 -0.09222497 0.00000000 0.00000000 -0.10835049 2 1 -0.00000000 0.10679357 0.00000000 -0.07070557 -0.09222497 -0.00000000 0.00000000 -0.07070557 -0.00000000 0.10679357 -0.09222497 -0.00000000 -0.07534833 -0.00000000 -0.07534833 -0.00000000 0.00000000 0.10835049 2 2 0.23511147 0.00000000 0.02639197 0.00000000 0.00000000 0.01315239 0.02639197 0.00000000 0.23511147 0.00000000 0.00000000 0.01315239 0.00000000 -0.01315239 0.00000000 -0.01315239 0.24393618 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.21969163 -0.00000000 -0.01849213 0.00000000 0.00000000 -0.01743929 -0.01849213 0.00000000 0.21969163 -0.00000000 0.00000000 0.01743929 0.00000000 0.01743929 -0.00000000 -0.01743929 0.23136026 -0.00000000 1 2 -0.10679357 -0.00000000 -0.07070557 0.00000000 0.00000000 -0.07534833 -0.07070557 0.00000000 -0.10679357 -0.00000000 -0.00000000 0.07534833 0.00000000 -0.09222497 0.00000000 0.09222497 -0.10835049 -0.00000000 2 1 -0.10679357 0.00000000 -0.07070557 -0.00000000 0.00000000 0.09222497 -0.07070557 -0.00000000 -0.10679357 0.00000000 0.00000000 -0.09222497 0.00000000 0.07534833 -0.00000000 -0.07534833 -0.10835049 0.00000000 2 2 0.23511147 0.00000000 -0.02639197 0.00000000 0.00000000 -0.01315239 -0.02639197 0.00000000 0.23511147 0.00000000 0.00000000 0.01315239 0.00000000 0.01315239 0.00000000 -0.01315239 0.24393618 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.23136026 -0.00000000 0.00000000 0.01743929 0.00000000 0.01743929 0.00000000 -0.01743929 0.21969163 -0.00000000 0.01849213 0.00000000 0.00000000 -0.01743929 0.01849213 0.00000000 0.21969163 -0.00000000 1 2 -0.00000000 0.10835049 -0.09222497 0.00000000 -0.09222497 -0.00000000 -0.07534833 -0.00000000 -0.00000000 0.10679357 -0.00000000 -0.07070557 -0.07534833 -0.00000000 -0.00000000 -0.07070557 -0.00000000 0.10679357 2 1 -0.00000000 -0.10835049 -0.07534833 0.00000000 -0.07534833 0.00000000 -0.09222497 -0.00000000 -0.00000000 -0.10679357 -0.00000000 0.07070557 -0.09222497 0.00000000 -0.00000000 0.07070557 -0.00000000 -0.10679357 2 2 0.24393618 0.00000000 0.00000000 0.01315239 0.00000000 0.01315239 0.00000000 -0.01315239 0.23511147 0.00000000 0.02639197 0.00000000 0.00000000 -0.01315239 0.02639197 0.00000000 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.23136026 0.00000000 -0.00000000 -0.01743929 0.00000000 0.01743929 -0.00000000 0.01743929 0.21969163 0.00000000 -0.01849213 -0.00000000 0.00000000 -0.01743929 -0.01849213 -0.00000000 0.21969163 0.00000000 1 2 -0.10835049 -0.00000000 0.00000000 0.09222497 -0.00000000 -0.09222497 -0.00000000 0.07534833 -0.10679357 -0.00000000 -0.07070557 0.00000000 0.00000000 -0.07534833 -0.07070557 0.00000000 -0.10679357 -0.00000000 2 1 -0.10835049 0.00000000 -0.00000000 -0.07534833 0.00000000 0.07534833 -0.00000000 -0.09222497 -0.10679357 0.00000000 -0.07070557 -0.00000000 0.00000000 0.09222497 -0.07070557 -0.00000000 -0.10679357 0.00000000 2 2 0.24393618 0.00000000 0.00000000 -0.01315239 0.00000000 0.01315239 0.00000000 0.01315239 0.23511147 0.00000000 -0.02639197 0.00000000 0.00000000 -0.01315239 -0.02639197 0.00000000 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.23136026 0.00000000 0.00000000 -0.01743929 0.00000000 -0.01743929 0.00000000 0.01743929 0.21969163 0.00000000 0.01849213 -0.00000000 0.00000000 0.01743929 0.01849213 -0.00000000 0.21969163 0.00000000 1 2 0.00000000 -0.10835049 -0.09222497 0.00000000 -0.09222497 0.00000000 -0.07534833 0.00000000 0.00000000 -0.10679357 0.00000000 0.07070557 -0.07534833 0.00000000 0.00000000 0.07070557 0.00000000 -0.10679357 2 1 0.00000000 0.10835049 -0.07534833 0.00000000 -0.07534833 -0.00000000 -0.09222497 -0.00000000 0.00000000 0.10679357 0.00000000 -0.07070557 -0.09222497 -0.00000000 0.00000000 -0.07070557 0.00000000 0.10679357 2 2 0.24393618 0.00000000 0.00000000 -0.01315239 0.00000000 -0.01315239 0.00000000 0.01315239 0.23511147 0.00000000 0.02639197 0.00000000 0.00000000 0.01315239 0.02639197 0.00000000 0.23511147 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.23136026 -0.00000000 -0.00000000 0.01743929 0.00000000 -0.01743929 -0.00000000 -0.01743929 0.21969163 -0.00000000 -0.01849213 0.00000000 0.00000000 0.01743929 -0.01849213 0.00000000 0.21969163 -0.00000000 1 2 -0.10835049 -0.00000000 0.00000000 -0.09222497 -0.00000000 0.09222497 0.00000000 -0.07534833 -0.10679357 -0.00000000 -0.07070557 0.00000000 -0.00000000 0.07534833 -0.07070557 0.00000000 -0.10679357 -0.00000000 2 1 -0.10835049 0.00000000 0.00000000 0.07534833 -0.00000000 -0.07534833 0.00000000 0.09222497 -0.10679357 0.00000000 -0.07070557 -0.00000000 -0.00000000 -0.09222497 -0.07070557 -0.00000000 -0.10679357 0.00000000 2 2 0.24393618 0.00000000 0.00000000 0.01315239 0.00000000 -0.01315239 0.00000000 -0.01315239 0.23511147 0.00000000 -0.02639197 0.00000000 0.00000000 0.01315239 -0.02639197 0.00000000 0.23511147 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.519184 [THz] = 84.030935 [cm-1] ( -0.000000 0.487103 -0.000000 0.000000 -0.000000 -0.487103 ) ( -0.512573 0.000000 -0.000000 -0.000000 0.512573 0.000000 ) omega( 2) = 3.829966 [THz] = 127.753918 [cm-1] ( 0.000000 -0.246325 -0.605372 0.000000 -0.000000 -0.246325 ) ( -0.228100 0.000000 -0.000000 -0.638838 -0.228100 0.000000 ) omega( 3) = 5.428368 [THz] = 181.070855 [cm-1] ( 0.000000 -0.268967 0.285336 -0.000000 0.000000 -0.268967 ) ( 0.548677 0.000000 0.000000 -0.414492 0.548677 0.000000 ) omega( 4) = 10.719289 [THz] = 357.556979 [cm-1] ( 0.000000 0.653724 0.271946 -0.000000 0.000000 0.653724 ) ( -0.010779 0.000000 -0.000000 -0.266650 -0.010779 0.000000 ) omega( 5) = 10.737251 [THz] = 358.156130 [cm-1] ( 0.000000 -0.669015 0.000000 -0.000000 0.000000 0.669015 ) ( -0.228952 0.000000 -0.000000 -0.000000 0.228952 0.000000 ) omega( 6) = 11.301810 [THz] = 376.987813 [cm-1] ( 0.000000 0.256633 -0.892977 -0.000000 0.000000 0.256633 ) ( 0.170984 0.000000 -0.000000 0.111359 0.170984 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/matdyn.freq.gp0000644000175000017500000000224012341332531023074 0ustar mbamba 0.000000 -0.0000 -0.0000 -0.0000 375.5151 375.5151 410.5587 0.288675 43.1823 43.1823 107.6119 370.8431 370.8431 409.0695 0.577350 66.3685 66.3685 185.2457 364.8256 364.8256 397.2406 2.020726 67.0668 67.0668 216.5700 364.9133 364.9133 385.2797 3.113632 59.6971 59.6971 109.7823 365.7464 365.7464 413.0287 3.402307 77.0877 94.6848 164.0764 357.3650 362.5601 399.8388 4.845683 78.1965 109.4759 203.2613 357.8057 361.4547 377.2052 5.134358 79.6648 109.6907 193.5984 359.9652 360.4725 378.3000 5.423033 62.4405 96.5150 143.9346 365.7884 368.3147 395.7102 6.239530 91.8392 91.8392 187.8760 348.9460 348.9460 410.4982 7.682906 93.1624 119.4972 204.2882 348.6021 349.2676 393.2603 7.971581 93.4689 139.7152 199.4707 344.0518 352.1574 375.5976 9.345949 94.7534 94.7534 218.9266 348.3030 348.3030 407.2562 10.720318 101.4051 118.1405 185.7053 349.3079 360.6436 381.3182 11.008993 107.0937 131.7785 198.6344 348.0890 360.9948 363.5272 12.452369 116.0453 123.8846 205.1129 347.8187 350.7518 377.3912 PHonon/examples/GRID_recover_example/reference_2/alas444.fc0000644000175000017500000022711412341332531022013 0ustar mbamba 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 T 13.7422664 0.0000000 0.0000000 0.0000000 13.7422664 -0.0000000 -0.0000000 -0.0000000 13.7422664 1 2.5582568 0.0000000 -0.0000000 0.0000000 2.5582568 -0.0000000 -0.0000000 -0.0000000 2.5582568 2 -2.5582568 0.0000000 0.0000000 0.0000000 -2.5582568 0.0000000 0.0000000 0.0000000 -2.5582568 4 4 4 1 1 1 1 1 1 1 2.24379381455E-01 2 1 1 -6.26601431462E-03 3 1 1 6.58622802950E-05 4 1 1 -6.26601431462E-03 1 2 1 1.16712746766E-02 2 2 1 -6.20539706415E-04 3 2 1 -2.58258681526E-04 4 2 1 -6.26601431462E-03 1 3 1 4.18838042940E-03 2 3 1 -6.20539706415E-04 3 3 1 6.58622802950E-05 4 3 1 -6.20539706415E-04 1 4 1 1.16712746766E-02 2 4 1 -6.26601431462E-03 3 4 1 -2.58258681526E-04 4 4 1 -6.20539706415E-04 1 1 2 -6.26601431462E-03 2 1 2 -2.58258681526E-04 3 1 2 -6.20539706415E-04 4 1 2 1.16712746766E-02 1 2 2 -6.20539706415E-04 2 2 2 -3.23049656730E-04 3 2 2 -6.20539706415E-04 4 2 2 -1.58032493848E-04 1 3 2 -6.20539706415E-04 2 3 2 -2.58258681526E-04 3 3 2 -2.62602034322E-04 4 3 2 -2.64986769047E-04 1 4 2 -6.26601431462E-03 2 4 2 -4.93426862682E-04 3 4 2 -2.62602034322E-04 4 4 2 -1.58032493848E-04 1 1 3 6.58622802950E-05 2 1 3 -6.20539706415E-04 3 1 3 4.18838042940E-03 4 1 3 -6.20539706415E-04 1 2 3 -2.58258681526E-04 2 2 3 -6.20539706415E-04 3 2 3 -2.64986769047E-04 4 2 3 -2.62602034322E-04 1 3 3 6.58622802950E-05 2 3 3 -2.62602034322E-04 3 3 3 -4.46765502153E-04 4 3 3 -2.62602034322E-04 1 4 3 -2.58258681526E-04 2 4 3 -2.62602034322E-04 3 4 3 -2.64986769047E-04 4 4 3 -6.20539706415E-04 1 1 4 -6.26601431462E-03 2 1 4 1.16712746766E-02 3 1 4 -6.20539706415E-04 4 1 4 -2.58258681526E-04 1 2 4 -6.26601431462E-03 2 2 4 -1.58032493848E-04 3 2 4 -2.62602034322E-04 4 2 4 -4.93426862682E-04 1 3 4 -6.20539706415E-04 2 3 4 -2.64986769047E-04 3 3 4 -2.62602034322E-04 4 3 4 -2.58258681526E-04 1 4 4 -6.20539706415E-04 2 4 4 -1.58032493848E-04 3 4 4 -6.20539706415E-04 4 4 4 -3.23049656730E-04 1 1 1 2 1 1 1 -5.29929243954E-02 2 1 1 1.10796653301E-03 3 1 1 -1.29174601165E-04 4 1 1 -6.92685119458E-04 1 2 1 -5.29929243954E-02 2 2 1 9.56839028125E-04 3 2 1 9.56839028125E-04 4 2 1 -5.29929243954E-02 1 3 1 -1.85643810309E-03 2 3 1 5.17821852872E-04 3 3 1 9.56839028125E-04 4 3 1 -6.92685119458E-04 1 4 1 -1.85643810309E-03 2 4 1 9.56839028125E-04 3 4 1 -1.29174601165E-04 4 4 1 -2.03376872091E-04 1 1 2 1.10796653301E-03 2 1 2 -5.14219692491E-05 3 1 2 1.76842004853E-04 4 1 2 -6.92685119458E-04 1 2 2 9.56839028125E-04 2 2 2 5.17821852872E-04 3 2 2 -1.85643810309E-03 4 2 2 -6.92685119458E-04 1 3 2 5.17821852872E-04 2 3 2 5.17821852872E-04 3 3 2 1.76842004853E-04 4 3 2 1.76842004853E-04 1 4 2 9.56839028125E-04 2 4 2 -5.14219692491E-05 3 4 2 -2.83688559599E-05 4 4 2 1.76842004853E-04 1 1 3 -1.29174601165E-04 2 1 3 1.76842004853E-04 3 1 3 -2.03376872091E-04 4 1 3 -4.48605653357E-05 1 2 3 9.56839028125E-04 2 2 3 -1.85643810309E-03 3 2 3 -2.03376872091E-04 4 2 3 -1.29174601165E-04 1 3 3 9.56839028125E-04 2 3 3 1.76842004853E-04 3 3 3 -2.83688559599E-05 4 3 3 -5.14219692491E-05 1 4 3 -1.29174601165E-04 2 4 3 -2.83688559599E-05 3 4 3 -2.83688559599E-05 4 4 3 -1.29174601165E-04 1 1 4 -6.92685119458E-04 2 1 4 -6.92685119458E-04 3 1 4 -4.48605653357E-05 4 1 4 -4.48605653357E-05 1 2 4 -5.29929243954E-02 2 2 4 -6.92685119458E-04 3 2 4 -1.29174601165E-04 4 2 4 1.10796653301E-03 1 3 4 -6.92685119458E-04 2 3 4 1.76842004853E-04 3 3 4 -5.14219692491E-05 4 3 4 1.10796653301E-03 1 4 4 -2.03376872091E-04 2 4 4 1.76842004853E-04 3 4 4 -1.29174601165E-04 4 4 4 -4.48605653357E-05 1 1 2 1 1 1 1 -5.29929243954E-02 2 1 1 -6.92685119458E-04 3 1 1 -1.29174601165E-04 4 1 1 1.10796653301E-03 1 2 1 -1.85643810309E-03 2 2 1 -2.03376872091E-04 3 2 1 -1.29174601165E-04 4 2 1 9.56839028125E-04 1 3 1 -1.85643810309E-03 2 3 1 -6.92685119458E-04 3 3 1 9.56839028125E-04 4 3 1 5.17821852872E-04 1 4 1 -5.29929243954E-02 2 4 1 -5.29929243954E-02 3 4 1 9.56839028125E-04 4 4 1 9.56839028125E-04 1 1 2 -6.92685119458E-04 2 1 2 -4.48605653357E-05 3 1 2 -4.48605653357E-05 4 1 2 -6.92685119458E-04 1 2 2 -2.03376872091E-04 2 2 2 -4.48605653357E-05 3 2 2 -1.29174601165E-04 4 2 2 1.76842004853E-04 1 3 2 -6.92685119458E-04 2 3 2 1.10796653301E-03 3 3 2 -5.14219692491E-05 4 3 2 1.76842004853E-04 1 4 2 -5.29929243954E-02 2 4 2 1.10796653301E-03 3 4 2 -1.29174601165E-04 4 4 2 -6.92685119458E-04 1 1 3 -1.29174601165E-04 2 1 3 -4.48605653357E-05 3 1 3 -2.03376872091E-04 4 1 3 1.76842004853E-04 1 2 3 -1.29174601165E-04 2 2 3 -1.29174601165E-04 3 2 3 -2.83688559599E-05 4 2 3 -2.83688559599E-05 1 3 3 9.56839028125E-04 2 3 3 -5.14219692491E-05 3 3 3 -2.83688559599E-05 4 3 3 1.76842004853E-04 1 4 3 9.56839028125E-04 2 4 3 -1.29174601165E-04 3 4 3 -2.03376872091E-04 4 4 3 -1.85643810309E-03 1 1 4 1.10796653301E-03 2 1 4 -6.92685119458E-04 3 1 4 1.76842004853E-04 4 1 4 -5.14219692491E-05 1 2 4 9.56839028125E-04 2 2 4 1.76842004853E-04 3 2 4 -2.83688559599E-05 4 2 4 -5.14219692491E-05 1 3 4 5.17821852872E-04 2 3 4 1.76842004853E-04 3 3 4 1.76842004853E-04 4 3 4 5.17821852872E-04 1 4 4 9.56839028125E-04 2 4 4 -6.92685119458E-04 3 4 4 -1.85643810309E-03 4 4 4 5.17821852872E-04 1 1 2 2 1 1 1 2.33362033330E-01 2 1 1 -3.78998462712E-03 3 1 1 -1.52087896971E-03 4 1 1 -3.78998462712E-03 1 2 1 3.03892655162E-03 2 2 1 1.08677481085E-04 3 2 1 -1.40157431526E-04 4 2 1 -3.78998462712E-03 1 3 1 1.16816230440E-03 2 3 1 1.08677481085E-04 3 3 1 -1.52087896971E-03 4 3 1 1.08677481085E-04 1 4 1 3.03892655162E-03 2 4 1 -3.78998462712E-03 3 4 1 -1.40157431526E-04 4 4 1 1.08677481085E-04 1 1 2 -3.78998462712E-03 2 1 2 -1.40157431526E-04 3 1 2 1.08677481085E-04 4 1 2 3.03892655162E-03 1 2 2 1.08677481085E-04 2 2 2 9.99478432698E-05 3 2 2 1.08677481085E-04 4 2 2 -1.12811868848E-04 1 3 2 1.08677481085E-04 2 3 2 -1.40157431526E-04 3 3 2 -1.57698468222E-05 4 3 2 -1.98224894047E-04 1 4 2 -3.78998462712E-03 2 4 2 2.74290637318E-04 3 4 2 -1.57698468222E-05 4 4 2 -1.12811868848E-04 1 1 3 -1.52087896971E-03 2 1 3 1.08677481085E-04 3 1 3 1.16816230440E-03 4 1 3 1.08677481085E-04 1 2 3 -1.40157431526E-04 2 2 3 1.08677481085E-04 3 2 3 -1.98224894047E-04 4 2 3 -1.57698468222E-05 1 3 3 -1.52087896971E-03 2 3 3 -1.57698468222E-05 3 3 3 6.39426372847E-04 4 3 3 -1.57698468222E-05 1 4 3 -1.40157431526E-04 2 4 3 -1.57698468222E-05 3 4 3 -1.98224894047E-04 4 4 3 1.08677481085E-04 1 1 4 -3.78998462712E-03 2 1 4 3.03892655162E-03 3 1 4 1.08677481085E-04 4 1 4 -1.40157431526E-04 1 2 4 -3.78998462712E-03 2 2 4 -1.12811868848E-04 3 2 4 -1.57698468222E-05 4 2 4 2.74290637318E-04 1 3 4 1.08677481085E-04 2 3 4 -1.98224894047E-04 3 3 4 -1.57698468222E-05 4 3 4 -1.40157431526E-04 1 4 4 1.08677481085E-04 2 4 4 -1.12811868848E-04 3 4 4 1.08677481085E-04 4 4 4 9.99478432698E-05 1 2 1 1 1 1 1 3.25260651746E-19 2 1 1 -3.40612656250E-03 3 1 1 -4.06575814682E-20 4 1 1 3.40612656250E-03 1 2 1 3.40612656250E-03 2 2 1 -8.72117019518E-04 3 2 1 -1.94954794646E-04 4 2 1 -5.47085709712E-03 1 3 1 2.30392961653E-19 2 3 1 -1.11775666965E-03 3 3 1 -9.47948542500E-04 4 3 1 -1.94954794646E-04 1 4 1 -3.40612656250E-03 2 4 1 -5.47085709712E-03 3 4 1 -1.11775666965E-03 4 4 1 -8.72117019518E-04 1 1 2 5.47085709712E-03 2 1 2 1.94954794646E-04 3 1 2 8.72117019518E-04 4 1 2 -3.40612656250E-03 1 2 2 1.11775666965E-03 2 2 2 0.00000000000E+00 3 2 2 -1.11775666965E-03 4 2 2 0.00000000000E+00 1 3 2 8.72117019518E-04 2 3 2 -1.94954794646E-04 3 3 2 -5.00899712083E-05 4 3 2 3.08940625000E-05 1 4 2 3.40612656250E-03 2 4 2 0.00000000000E+00 3 4 2 -3.08940625000E-05 4 4 2 0.00000000000E+00 1 1 3 9.47948542500E-04 2 1 3 1.11775666965E-03 3 1 3 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-1.08420217249E-19 2 3 3 -1.43009375000E-04 3 3 3 -5.42101086243E-20 4 3 3 1.43009375000E-04 1 4 3 6.66142304822E-05 2 4 3 1.43009375000E-04 3 4 3 9.66330962083E-05 4 4 3 -3.71051785450E-06 1 1 4 3.01548687500E-03 2 1 4 5.61489772212E-03 3 1 4 -3.71051785450E-06 4 1 4 -6.66142304822E-05 1 2 4 -3.01548687500E-03 2 2 4 0.00000000000E+00 3 2 4 1.43009375000E-04 4 2 4 0.00000000000E+00 1 3 4 3.71051785450E-06 2 3 4 -9.66330962083E-05 3 3 4 -1.43009375000E-04 4 3 4 -6.66142304822E-05 1 4 4 1.33311767854E-04 2 4 4 0.00000000000E+00 3 4 4 -1.33311767854E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 2.24379381455E-01 2 1 1 -6.26601431462E-03 3 1 1 6.58622802950E-05 4 1 1 -6.26601431462E-03 1 2 1 -6.26601431462E-03 2 2 1 -2.58258681526E-04 3 2 1 -6.20539706415E-04 4 2 1 1.16712746766E-02 1 3 1 6.58622802950E-05 2 3 1 -6.20539706415E-04 3 3 1 4.18838042940E-03 4 3 1 -6.20539706415E-04 1 4 1 -6.26601431462E-03 2 4 1 1.16712746766E-02 3 4 1 -6.20539706415E-04 4 4 1 -2.58258681526E-04 1 1 2 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9.56839028125E-04 2 3 1 -6.92685119458E-04 3 3 1 -1.85643810309E-03 4 3 1 5.17821852872E-04 1 4 1 -5.29929243954E-02 2 4 1 -5.29929243954E-02 3 4 1 9.56839028125E-04 4 4 1 9.56839028125E-04 1 1 2 -6.92685119458E-04 2 1 2 -4.48605653357E-05 3 1 2 -4.48605653357E-05 4 1 2 -6.92685119458E-04 1 2 2 -1.29174601165E-04 2 2 2 -4.48605653357E-05 3 2 2 -2.03376872091E-04 4 2 2 1.76842004853E-04 1 3 2 1.10796653301E-03 2 3 2 -6.92685119458E-04 3 3 2 1.76842004853E-04 4 3 2 -5.14219692491E-05 1 4 2 -5.29929243954E-02 2 4 2 -6.92685119458E-04 3 4 2 -1.29174601165E-04 4 4 2 1.10796653301E-03 1 1 3 -2.03376872091E-04 2 1 3 -4.48605653357E-05 3 1 3 -1.29174601165E-04 4 1 3 1.76842004853E-04 1 2 3 -1.29174601165E-04 2 2 3 -1.29174601165E-04 3 2 3 -2.83688559599E-05 4 2 3 -2.83688559599E-05 1 3 3 9.56839028125E-04 2 3 3 1.76842004853E-04 3 3 3 -2.83688559599E-05 4 3 3 -5.14219692491E-05 1 4 3 -1.85643810309E-03 2 4 3 -2.03376872091E-04 3 4 3 -1.29174601165E-04 4 4 3 9.56839028125E-04 1 1 4 -6.92685119458E-04 2 1 4 1.10796653301E-03 3 1 4 -5.14219692491E-05 4 1 4 1.76842004853E-04 1 2 4 9.56839028125E-04 2 2 4 -5.14219692491E-05 3 2 4 -2.83688559599E-05 4 2 4 1.76842004853E-04 1 3 4 5.17821852872E-04 2 3 4 1.76842004853E-04 3 3 4 1.76842004853E-04 4 3 4 5.17821852872E-04 1 4 4 -1.85643810309E-03 2 4 4 -6.92685119458E-04 3 4 4 9.56839028125E-04 4 4 4 5.17821852872E-04 3 3 2 2 1 1 1 2.33362033330E-01 2 1 1 -3.78998462712E-03 3 1 1 -1.52087896971E-03 4 1 1 -3.78998462712E-03 1 2 1 -3.78998462712E-03 2 2 1 -1.40157431526E-04 3 2 1 1.08677481085E-04 4 2 1 3.03892655162E-03 1 3 1 -1.52087896971E-03 2 3 1 1.08677481085E-04 3 3 1 1.16816230440E-03 4 3 1 1.08677481085E-04 1 4 1 -3.78998462712E-03 2 4 1 3.03892655162E-03 3 4 1 1.08677481085E-04 4 4 1 -1.40157431526E-04 1 1 2 3.03892655162E-03 2 1 2 1.08677481085E-04 3 1 2 -1.40157431526E-04 4 1 2 -3.78998462712E-03 1 2 2 1.08677481085E-04 2 2 2 9.99478432698E-05 3 2 2 1.08677481085E-04 4 2 2 -1.12811868848E-04 1 3 2 -1.40157431526E-04 2 3 2 1.08677481085E-04 3 3 2 -1.98224894047E-04 4 3 2 -1.57698468222E-05 1 4 2 -3.78998462712E-03 2 4 2 -1.12811868848E-04 3 4 2 -1.57698468222E-05 4 4 2 2.74290637318E-04 1 1 3 1.16816230440E-03 2 1 3 1.08677481085E-04 3 1 3 -1.52087896971E-03 4 1 3 1.08677481085E-04 1 2 3 1.08677481085E-04 2 2 3 -1.40157431526E-04 3 2 3 -1.57698468222E-05 4 2 3 -1.98224894047E-04 1 3 3 -1.52087896971E-03 2 3 3 -1.57698468222E-05 3 3 3 6.39426372847E-04 4 3 3 -1.57698468222E-05 1 4 3 1.08677481085E-04 2 4 3 -1.98224894047E-04 3 4 3 -1.57698468222E-05 4 4 3 -1.40157431526E-04 1 1 4 3.03892655162E-03 2 1 4 -3.78998462712E-03 3 1 4 -1.40157431526E-04 4 1 4 1.08677481085E-04 1 2 4 -3.78998462712E-03 2 2 4 2.74290637318E-04 3 2 4 -1.57698468222E-05 4 2 4 -1.12811868848E-04 1 3 4 -1.40157431526E-04 2 3 4 -1.57698468222E-05 3 3 4 -1.98224894047E-04 4 3 4 1.08677481085E-04 1 4 4 1.08677481085E-04 2 4 4 -1.12811868848E-04 3 4 4 1.08677481085E-04 4 4 4 9.99478432698E-05 PHonon/examples/GRID_recover_example/reference_2/alas.ph.rec.out0000644000175000017500000011426212341332531023153 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:54:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 2 R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Image parallelization. There are 2 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 0 and my work is about 165 scf runs. I calculate: q point number 1, representations: 0 1 2 q point number 2, representations: 0 1 2 3 4 q point number 3, representations: 0 1 2 3 4 q point number 4, representations: 0 1 2 3 4 5 6 q point number 5, representations: 0 1 2 3 4 5 / 8 q-points for this run, from 4 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done PHONON : 0.72s CPU 0.78s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 2 total cpu time : 0.9 secs av.it.: 8.0 thresh= 4.381E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-02 iter # 3 total cpu time : 1.0 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-06 iter # 4 total cpu time : 1.1 secs av.it.: 8.3 thresh= 1.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-08 iter # 5 total cpu time : 1.2 secs av.it.: 8.7 thresh= 1.606E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.091E-11 iter # 6 total cpu time : 1.3 secs av.it.: 8.3 thresh= 8.995E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-10 iter # 7 total cpu time : 1.3 secs av.it.: 6.9 thresh= 1.365E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-11 iter # 8 total cpu time : 1.5 secs av.it.: 7.3 thresh= 5.093E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.327E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-04 iter # 2 total cpu time : 1.6 secs av.it.: 8.0 thresh= 1.937E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.911E-03 iter # 3 total cpu time : 1.7 secs av.it.: 6.7 thresh= 5.395E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.656E-07 iter # 4 total cpu time : 1.8 secs av.it.: 7.8 thresh= 7.521E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.680E-09 iter # 5 total cpu time : 1.9 secs av.it.: 8.7 thresh= 7.537E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.211E-11 iter # 6 total cpu time : 2.0 secs av.it.: 8.3 thresh= 8.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.043E-10 iter # 7 total cpu time : 2.1 secs av.it.: 7.1 thresh= 1.429E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.589E-11 iter # 8 total cpu time : 2.2 secs av.it.: 7.3 thresh= 3.986E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.767E-06 iter # 2 total cpu time : 2.3 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-06 iter # 3 total cpu time : 2.4 secs av.it.: 8.1 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-10 iter # 4 total cpu time : 2.5 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-11 iter # 5 total cpu time : 2.6 secs av.it.: 8.2 thresh= 3.909E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2.7 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 2.8 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07 iter # 3 total cpu time : 2.9 secs av.it.: 8.3 thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.605E-10 iter # 4 total cpu time : 3.0 secs av.it.: 7.9 thresh= 2.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.114E-11 iter # 5 total cpu time : 3.1 secs av.it.: 7.8 thresh= 4.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.705E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 3.1 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 3.2 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07 iter # 3 total cpu time : 3.3 secs av.it.: 8.3 thresh= 3.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.601E-10 iter # 4 total cpu time : 3.4 secs av.it.: 7.8 thresh= 2.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.117E-11 iter # 5 total cpu time : 3.5 secs av.it.: 7.9 thresh= 4.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.803E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 3.6 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.765E-06 iter # 2 total cpu time : 3.7 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06 iter # 3 total cpu time : 3.8 secs av.it.: 8.1 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.851E-10 iter # 4 total cpu time : 3.9 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-11 iter # 5 total cpu time : 3.9 secs av.it.: 8.2 thresh= 3.908E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.658E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 -0.500000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.425249 [THz] = 80.897602 [cm-1] omega( 2) = 2.425249 [THz] = 80.897602 [cm-1] omega( 3) = 4.609037 [THz] = 153.740938 [cm-1] omega( 4) = 10.666368 [THz] = 355.791736 [cm-1] omega( 5) = 10.666368 [THz] = 355.791736 [cm-1] omega( 6) = 12.370550 [THz] = 412.637142 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 2 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 20) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 4.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 4.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 1.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000-0.5000 1.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 3.83s CPU 4.67s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.8 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04 iter # 2 total cpu time : 4.9 secs av.it.: 8.7 thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-04 iter # 3 total cpu time : 5.1 secs av.it.: 7.8 thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-06 iter # 4 total cpu time : 5.2 secs av.it.: 8.4 thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.469E-09 iter # 5 total cpu time : 5.4 secs av.it.: 8.7 thresh= 8.643E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.080E-10 iter # 6 total cpu time : 5.6 secs av.it.: 8.6 thresh= 2.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.878E-12 iter # 7 total cpu time : 5.7 secs av.it.: 8.5 thresh= 3.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.388E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 5.8 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05 iter # 2 total cpu time : 6.0 secs av.it.: 8.8 thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.418E-05 iter # 3 total cpu time : 6.2 secs av.it.: 7.9 thresh= 8.011E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07 iter # 4 total cpu time : 6.3 secs av.it.: 8.3 thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.879E-09 iter # 5 total cpu time : 6.6 secs av.it.: 8.4 thresh= 6.228E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.756E-10 iter # 6 total cpu time : 6.8 secs av.it.: 8.7 thresh= 1.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11 iter # 7 total cpu time : 6.9 secs av.it.: 8.7 thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.315E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 7.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-04 iter # 2 total cpu time : 7.2 secs av.it.: 8.7 thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-04 iter # 3 total cpu time : 7.4 secs av.it.: 7.8 thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06 iter # 4 total cpu time : 7.5 secs av.it.: 8.4 thresh= 1.060E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.385E-09 iter # 5 total cpu time : 7.7 secs av.it.: 8.8 thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.590E-10 iter # 6 total cpu time : 7.9 secs av.it.: 8.5 thresh= 2.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-11 iter # 7 total cpu time : 8.0 secs av.it.: 8.4 thresh= 3.553E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.882E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 8.2 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.540E-06 iter # 2 total cpu time : 8.3 secs av.it.: 8.9 thresh= 3.089E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-05 iter # 3 total cpu time : 8.5 secs av.it.: 8.2 thresh= 3.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.919E-07 iter # 4 total cpu time : 8.6 secs av.it.: 8.2 thresh= 6.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.974E-09 iter # 5 total cpu time : 8.8 secs av.it.: 8.6 thresh= 5.453E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.116E-10 iter # 6 total cpu time : 9.0 secs av.it.: 8.7 thresh= 1.454E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.070E-11 iter # 7 total cpu time : 9.1 secs av.it.: 8.7 thresh= 3.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.678E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 -0.750000000 -0.750000000 -0.250000000 8 -0.750000000 0.750000000 0.250000000 9 -0.250000000 0.750000000 0.750000000 10 0.250000000 0.750000000 -0.750000000 11 -0.250000000 -0.750000000 -0.750000000 12 0.750000000 -0.750000000 0.250000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 0.750000000 0.750000000 0.250000000 8 0.750000000 -0.750000000 -0.250000000 9 0.250000000 -0.750000000 -0.750000000 10 -0.250000000 -0.750000000 0.750000000 11 0.250000000 0.750000000 0.750000000 12 -0.750000000 0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 3.807483 [THz] = 127.003964 [cm-1] omega( 2) = 5.905622 [THz] = 196.990338 [cm-1] omega( 3) = 10.588179 [THz] = 353.183629 [cm-1] omega( 4) = 11.477001 [THz] = 382.831543 [cm-1] omega( 5) = 20.789999 [THz] = 693.479712 [cm-1] omega( 6) = 32.686676 [THz] = 1090.310157 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 127.0 [cm-1] --> A' omega( 2 - 2) = 197.0 [cm-1] --> A' omega( 3 - 3) = 353.2 [cm-1] --> A' omega( 4 - 4) = 382.8 [cm-1] --> A' omega( 5 - 5) = 693.5 [cm-1] --> A'' omega( 6 - 6) = 1090.3 [cm-1] --> A'' init_run : 0.03s CPU 0.04s WALL ( 1 calls) electrons : 0.33s CPU 0.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.32s CPU 0.42s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 3 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 1224 calls) cegterg : 0.28s CPU 0.36s WALL ( 40 calls) Called by *egterg: h_psi : 0.22s CPU 0.31s WALL ( 520 calls) g_psi : 0.00s CPU 0.00s WALL ( 440 calls) cdiaghg : 0.04s CPU 0.05s WALL ( 480 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.13s WALL ( 9567 calls) General routines calbec : 0.30s CPU 0.37s WALL ( 19470 calls) fft : 0.02s CPU 0.02s WALL ( 199 calls) ffts : 0.01s CPU 0.02s WALL ( 200 calls) fftw : 4.33s CPU 5.12s WALL ( 84224 calls) davcio : 0.01s CPU 0.05s WALL ( 5462 calls) Parallel routines fft_scatter : 1.10s CPU 1.35s WALL ( 84623 calls) PHONON : 7.37s CPU 9.14s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 2 calls) phq_init : 0.12s CPU 0.13s WALL ( 2 calls) phq_init : 0.12s CPU 0.13s WALL ( 2 calls) init_vloc : 0.02s CPU 0.02s WALL ( 3 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 3 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.03s CPU 7.64s WALL ( 2 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 2 calls) phqscf : 6.03s CPU 7.64s WALL ( 2 calls) solve_linter : 5.97s CPU 7.57s WALL ( 10 calls) drhodv : 0.03s CPU 0.03s WALL ( 10 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.03s CPU 7.64s WALL ( 2 calls) solve_linter : 5.97s CPU 7.57s WALL ( 10 calls) solve_linter : 5.97s CPU 7.57s WALL ( 10 calls) dvqpsi_us : 0.08s CPU 0.10s WALL ( 140 calls) ortho : 0.02s CPU 0.02s WALL ( 980 calls) cgsolve : 4.58s CPU 5.73s WALL ( 980 calls) incdrhoscf : 0.49s CPU 0.58s WALL ( 980 calls) vpsifft : 0.36s CPU 0.48s WALL ( 840 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 63 calls) mix_pot : 0.01s CPU 0.03s WALL ( 63 calls) psymdvscf : 0.14s CPU 0.15s WALL ( 63 calls) dvqpsi_us : 0.08s CPU 0.10s WALL ( 140 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 140 calls) cgsolve : 4.58s CPU 5.73s WALL ( 980 calls) ch_psi : 4.38s CPU 5.50s WALL ( 9047 calls) ch_psi : 4.38s CPU 5.50s WALL ( 9047 calls) h_psiq : 4.02s CPU 5.02s WALL ( 9047 calls) last : 0.34s CPU 0.42s WALL ( 9047 calls) h_psiq : 4.02s CPU 5.02s WALL ( 9047 calls) firstfft : 1.75s CPU 2.10s WALL ( 32238 calls) secondfft : 1.71s CPU 2.14s WALL ( 32238 calls) add_vuspsi : 0.10s CPU 0.13s WALL ( 9567 calls) incdrhoscf : 0.49s CPU 0.58s WALL ( 980 calls) General routines calbec : 0.30s CPU 0.37s WALL ( 19470 calls) fft : 0.02s CPU 0.02s WALL ( 199 calls) ffts : 0.01s CPU 0.02s WALL ( 200 calls) fftw : 4.33s CPU 5.12s WALL ( 84224 calls) davcio : 0.01s CPU 0.05s WALL ( 5462 calls) write_rec : 0.14s CPU 0.29s WALL ( 73 calls) PHONON : 7.37s CPU 9.14s WALL This run was terminated on: 10:54:44 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/alas.ph.collect.out0000644000175000017500000023146012341332531024027 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:54:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.24s CPU 0.27s WALL Dielectric constant in cartesian axis ( 13.742266399 0.000000000 -0.000000000 ) ( 0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 -0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( -0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( 0.00000 0.00000 -3.23358 ) Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742266399 0.000000000 -0.000000000 ) ( 0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 -0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( -0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( 0.00000 0.00000 -3.23358 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.208030 [THz] = 6.939128 [cm-1] omega( 2) = 0.208030 [THz] = 6.939128 [cm-1] omega( 3) = 0.208030 [THz] = 6.939128 [cm-1] omega( 4) = 11.258361 [THz] = 375.538498 [cm-1] omega( 5) = 11.258361 [THz] = 375.538498 [cm-1] omega( 6) = 11.258361 [THz] = 375.538498 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.9 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Done PHONON : 0.28s CPU 0.31s WALL Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.767015 [THz] = 58.941293 [cm-1] omega( 2) = 1.767015 [THz] = 58.941293 [cm-1] omega( 3) = 4.537017 [THz] = 151.338610 [cm-1] omega( 4) = 11.004503 [THz] = 367.070710 [cm-1] omega( 5) = 11.004503 [THz] = 367.070710 [cm-1] omega( 6) = 12.135803 [THz] = 404.806812 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Done PHONON : 0.31s CPU 0.35s WALL Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.021584 [THz] = 67.432787 [cm-1] omega( 2) = 2.021584 [THz] = 67.432787 [cm-1] omega( 3) = 6.497150 [THz] = 216.721581 [cm-1] omega( 4) = 10.940501 [THz] = 364.935846 [cm-1] omega( 5) = 10.940501 [THz] = 364.935846 [cm-1] omega( 6) = 11.550408 [THz] = 385.280131 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 12) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000 k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 86, 4) NL pseudopotentials 0.01 Mb ( 86, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 86, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_2 D_4 S_4 Done PHONON : 0.35s CPU 0.39s WALL Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.500000000 0.000000000 0.000000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.425249 [THz] = 80.897602 [cm-1] omega( 2) = 2.425249 [THz] = 80.897602 [cm-1] omega( 3) = 4.609037 [THz] = 153.740938 [cm-1] omega( 4) = 10.666368 [THz] = 355.791736 [cm-1] omega( 5) = 10.666368 [THz] = 355.791736 [cm-1] omega( 6) = 12.370550 [THz] = 412.637142 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 2 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 18) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 19) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 20) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.38s CPU 0.43s WALL Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 -0.750000000 0.250000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 -0.750000000 -0.750000000 -0.250000000 8 -0.750000000 0.750000000 0.250000000 9 -0.250000000 0.750000000 0.750000000 10 0.250000000 0.750000000 -0.750000000 11 -0.250000000 -0.750000000 -0.750000000 12 0.250000000 -0.750000000 0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.750000000 0.750000000 -0.250000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 0.750000000 0.750000000 0.250000000 8 0.750000000 -0.750000000 -0.250000000 9 0.250000000 -0.750000000 -0.750000000 10 -0.250000000 -0.750000000 0.750000000 11 0.250000000 0.750000000 0.750000000 12 -0.250000000 0.750000000 -0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.624864 [THz] = 87.556033 [cm-1] omega( 2) = 3.807483 [THz] = 127.003964 [cm-1] omega( 3) = 5.905622 [THz] = 196.990338 [cm-1] omega( 4) = 10.568634 [THz] = 352.531691 [cm-1] omega( 5) = 10.588179 [THz] = 353.183629 [cm-1] omega( 6) = 11.477001 [THz] = 382.831543 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.6 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 18) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 20) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.42s CPU 0.47s WALL Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.500000000 -0.500000000 0.000000000 4 -0.500000000 0.000000000 0.500000000 5 0.500000000 0.000000000 -0.500000000 6 0.500000000 0.500000000 0.000000000 7 -0.500000000 -0.500000000 0.000000000 8 -0.500000000 0.500000000 0.000000000 9 0.000000000 0.500000000 0.500000000 10 0.000000000 0.500000000 -0.500000000 11 0.000000000 -0.500000000 -0.500000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.519184 [THz] = 84.030935 [cm-1] omega( 2) = 3.829966 [THz] = 127.753918 [cm-1] omega( 3) = 5.428368 [THz] = 181.070855 [cm-1] omega( 4) = 10.719289 [THz] = 357.556979 [cm-1] omega( 5) = 10.737251 [THz] = 358.156130 [cm-1] omega( 6) = 11.301810 [THz] = 376.987813 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.8 [cm-1] --> A' omega( 3 - 3) = 181.1 [cm-1] --> A' omega( 4 - 4) = 357.6 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( -0.2500000 -1.7500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Done Representation 2 1 modes -B_2 X_3 W_2 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 0.46s CPU 0.51s WALL Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.848262 [THz] = 95.007806 [cm-1] omega( 2) = 2.848262 [THz] = 95.007806 [cm-1] omega( 3) = 6.567856 [THz] = 219.080080 [cm-1] omega( 4) = 10.442612 [THz] = 348.328034 [cm-1] omega( 5) = 10.442612 [THz] = 348.328034 [cm-1] omega( 6) = 12.209187 [THz] = 407.254626 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 10) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 90, 4) NL pseudopotentials 0.01 Mb ( 90, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 90, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Done Representation 2 1 modes -B W_3 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -E W_4 Done Representation 5 1 modes -E W_4 Done Representation 6 1 modes -E* W_2 Done PHONON : 0.49s CPU 0.55s WALL Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.749386 [THz] = 125.066071 [cm-1] omega( 2) = 4.019687 [THz] = 134.082324 [cm-1] omega( 3) = 5.968766 [THz] = 199.096618 [cm-1] omega( 4) = 10.536940 [THz] = 351.474478 [cm-1] omega( 5) = 10.643269 [THz] = 355.021231 [cm-1] omega( 6) = 10.758326 [THz] = 358.859124 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.1 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 init_run : 0.18s CPU 0.18s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.01s CPU 0.01s WALL ( 7 calls) Called by electrons: v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: Called by *egterg: Called by h_psi: General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.49s CPU 0.55s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.04s WALL ( 8 calls) init_vloc : 0.04s CPU 0.04s WALL ( 8 calls) init_us_1 : 0.07s CPU 0.07s WALL ( 8 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 8 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.49s CPU 0.55s WALL This run was terminated on: 10:54:45 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/alas.scf.out0000644000175000017500000002571212341332531022550 0ustar mbamba Program PWSCF v.5.0.2 starts on 25Jan2013 at 10:54:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 76, 4) NL pseudopotentials 0.01 Mb ( 76, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 76, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.24 Mb ( 2000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -16.97771600 Ry Harris-Foulkes estimate = -17.00970598 Ry estimated scf accuracy < 0.07334587 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98780066 Ry Harris-Foulkes estimate = -16.99044457 Ry estimated scf accuracy < 0.00595452 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98874328 Ry Harris-Foulkes estimate = -16.98879329 Ry estimated scf accuracy < 0.00032916 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -16.98877216 Ry Harris-Foulkes estimate = -16.98877730 Ry estimated scf accuracy < 0.00000889 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98877634 Ry Harris-Foulkes estimate = -16.98877742 Ry estimated scf accuracy < 0.00000178 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6969 4.6969 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1820 -0.0414 2.3125 3.5086 ! total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42283866 Ry hartree contribution = 1.56220003 Ry xc contribution = -4.83634954 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.04 -0.00003425 -0.00000000 -0.00000000 -5.04 -0.00 -0.00 -0.00000000 -0.00003425 0.00000000 -0.00 -5.04 0.00 -0.00000000 0.00000000 -0.00003425 -0.00 0.00 -5.04 Writing output data file alas.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls) forces : 0.01s CPU 0.01s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.02s WALL ( 8 calls) sum_band : 0.00s CPU 0.01s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls) cegterg : 0.02s CPU 0.02s WALL ( 16 calls) Called by *egterg: h_psi : 0.01s CPU 0.02s WALL ( 49 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 45 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 53 calls) fft : 0.00s CPU 0.00s WALL ( 38 calls) fftw : 0.01s CPU 0.02s WALL ( 452 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 490 calls) PWSCF : 0.14s CPU 0.15s WALL This run was terminated on: 10:54:25 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference_2/matdyn.modes0000644000175000017500000006012012341332531022642 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = -0.000000 [THz] = -0.000007 [cm-1] ( 0.065869 -0.000000 -0.616766 0.000000 -0.339502 -0.000000 ) ( 0.065869 -0.000000 -0.616766 0.000000 -0.339502 0.000000 ) omega( 2) = -0.000000 [THz] = -0.000006 [cm-1] ( -0.622473 0.000000 0.108287 -0.000000 -0.317492 0.000000 ) ( -0.622473 0.000000 0.108287 -0.000000 -0.317492 0.000000 ) omega( 3) = -0.000000 [THz] = -0.000004 [cm-1] ( -0.328920 0.000000 -0.328442 0.000000 0.532858 0.000000 ) ( -0.328920 -0.000000 -0.328442 -0.000000 0.532858 0.000000 ) omega( 4) = 11.257661 [THz] = 375.515148 [cm-1] ( -0.665285 -0.000000 -0.665285 -0.000000 0.000000 0.000000 ) ( 0.239574 0.000000 0.239574 0.000000 0.000000 0.000000 ) omega( 5) = 11.257661 [THz] = 375.515148 [cm-1] ( 0.384102 0.000000 -0.384102 -0.000000 -0.768205 0.000000 ) ( -0.138318 0.000000 0.138318 -0.000000 0.276637 0.000000 ) omega( 6) = 12.308241 [THz] = 410.558728 [cm-1] ( -0.543203 -0.000000 0.543203 0.000000 -0.543203 -0.000000 ) ( 0.195612 -0.000000 -0.195612 0.000000 0.195612 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.1667 -0.1667 ************************************************************************** omega( 1) = 1.294573 [THz] = 43.182304 [cm-1] ( 0.517189 0.094820 0.453088 0.090943 -0.064101 -0.003876 ) ( 0.528103 0.064173 0.463131 0.064173 -0.064973 0.000000 ) omega( 2) = 1.294573 [THz] = 43.182304 [cm-1] ( 0.230040 0.006757 -0.339284 -0.027672 -0.569324 -0.034429 ) ( 0.232731 -0.007225 -0.344335 -0.007225 -0.577066 0.000000 ) omega( 3) = 3.226125 [THz] = 107.611937 [cm-1] ( -0.317347 -0.219742 0.317347 0.219742 -0.317347 -0.219742 ) ( -0.429345 0.000000 0.429345 0.000000 -0.429345 0.000000 ) omega( 4) = 11.117596 [THz] = 370.843073 [cm-1] ( 0.383911 0.023217 -0.383911 -0.023217 -0.767822 -0.046433 ) ( -0.136893 0.000000 0.136893 -0.000000 0.273787 0.000000 ) omega( 5) = 11.117596 [THz] = 370.843073 [cm-1] ( -0.656583 0.112603 -0.656583 0.112603 0.000000 -0.000000 ) ( 0.230849 -0.054112 0.230849 -0.054112 0.000000 0.000000 ) omega( 6) = 12.263595 [THz] = 409.069482 [cm-1] ( -0.451588 -0.312695 0.451588 0.312695 -0.451588 -0.312695 ) ( 0.177831 -0.000000 -0.177831 0.000000 0.177831 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 0.3333 -0.3333 ************************************************************************** omega( 1) = 1.989677 [THz] = 66.368483 [cm-1] ( -0.043124 0.482033 0.055329 0.486561 0.098453 0.004528 ) ( -0.021624 0.499501 0.080193 0.499501 0.101817 -0.000000 ) omega( 2) = 1.989677 [THz] = 66.368483 [cm-1] ( -0.280411 -0.098193 0.278260 -0.072499 0.558672 0.025695 ) ( -0.294043 -0.088025 0.283722 -0.088025 0.577765 0.000000 ) omega( 3) = 5.553526 [THz] = 185.245683 [cm-1] ( -0.061127 -0.295256 0.061127 0.295256 -0.061127 -0.295256 ) ( -0.492362 -0.000000 0.492362 -0.000000 -0.492362 0.000000 ) omega( 4) = 10.937196 [THz] = 364.825578 [cm-1] ( -0.221799 0.622657 0.009496 0.633295 0.231295 0.010638 ) ( 0.067260 -0.220366 -0.013449 -0.220366 -0.080709 0.000000 ) omega( 5) = 10.937196 [THz] = 364.825578 [cm-1] ( -0.333896 -0.214608 0.400738 -0.180820 0.734634 0.033788 ) ( 0.119702 0.069381 -0.136644 0.069381 -0.256346 0.000000 ) omega( 6) = 11.908975 [THz] = 397.240640 [cm-1] ( -0.114300 -0.552096 0.114300 0.552096 -0.114300 -0.552096 ) ( 0.124333 0.000000 -0.124333 0.000000 0.124333 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.5000 0.5000 ************************************************************************** omega( 1) = 2.010612 [THz] = 67.066813 [cm-1] ( 0.413799 -0.000000 -0.127845 -0.000000 -0.541644 0.000000 ) ( 0.429875 -0.000000 -0.132811 -0.000000 -0.562687 0.000000 ) omega( 2) = 2.010612 [THz] = 67.066813 [cm-1] ( -0.386530 0.000000 -0.551625 0.000000 -0.165096 0.000000 ) ( -0.401546 0.000000 -0.573056 0.000000 -0.171510 0.000000 ) omega( 3) = 6.492606 [THz] = 216.570033 [cm-1] ( -0.141655 -0.000000 0.141655 0.000000 -0.141655 -0.000000 ) ( 0.559703 -0.000000 -0.559703 0.000000 0.559703 0.000000 ) omega( 4) = 10.939826 [THz] = 364.913304 [cm-1] ( 0.337755 -0.000000 -0.431794 -0.000000 -0.769549 0.000000 ) ( -0.117080 0.000000 0.149677 0.000000 0.266757 0.000000 ) omega( 5) = 10.939826 [THz] = 364.913304 [cm-1] ( 0.693595 0.000000 0.639302 0.000000 -0.054293 0.000000 ) ( -0.240429 -0.000000 -0.221608 -0.000000 0.018820 0.000000 ) omega( 6) = 11.550395 [THz] = 385.279690 [cm-1] ( 0.574967 0.000000 -0.574967 -0.000000 0.574967 0.000000 ) ( 0.052402 0.000000 -0.052402 -0.000000 0.052402 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.3333 0.0000 ************************************************************************** omega( 1) = 1.789674 [THz] = 59.697095 [cm-1] ( -0.307920 0.331936 0.000000 -0.000000 0.348646 -0.412678 ) ( -0.472738 -0.075595 0.000000 0.000000 0.523403 0.000000 ) omega( 2) = 1.789674 [THz] = 59.697095 [cm-1] ( -0.540137 0.010439 -0.000000 0.000000 -0.451788 0.029734 ) ( -0.516837 -0.082646 -0.000000 0.000000 -0.478744 0.000000 ) omega( 3) = 3.291191 [THz] = 109.782329 [cm-1] ( 0.000000 0.000000 -0.519062 0.407445 0.000000 -0.000000 ) ( -0.000000 0.000000 -0.743821 0.106267 0.000000 -0.000000 ) omega( 4) = 10.964801 [THz] = 365.746396 [cm-1] ( -0.094854 -0.229967 0.000000 -0.000000 -0.779376 0.466018 ) ( -0.012760 -0.045353 0.000000 -0.000000 0.333615 0.000000 ) omega( 5) = 10.964801 [THz] = 365.746396 [cm-1] ( 0.640273 0.643933 -0.000000 0.000000 -0.148669 0.199447 ) ( -0.090352 -0.321147 0.000000 -0.000000 -0.047114 0.000000 ) omega( 6) = 12.382289 [THz] = 413.028704 [cm-1] ( 0.000000 0.000000 0.461396 -0.834380 -0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.258309 0.155565 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.5000 -0.1667 ************************************************************************** omega( 1) = 2.311031 [THz] = 77.087698 [cm-1] ( 0.295630 -0.399214 0.000000 0.000000 -0.295630 0.399214 ) ( 0.503221 0.000000 0.000000 0.000000 -0.503221 0.000000 ) omega( 2) = 2.838580 [THz] = 94.684830 [cm-1] ( 0.409907 0.068126 0.351933 -0.086754 0.409907 0.068126 ) ( 0.426263 0.000000 0.362090 0.169642 0.426263 0.000000 ) omega( 3) = 4.918885 [THz] = 164.076355 [cm-1] ( -0.134820 -0.208108 0.426745 0.161638 -0.134820 -0.208108 ) ( -0.318186 0.000000 0.594245 0.336421 -0.318186 0.000000 ) omega( 4) = 10.713532 [THz] = 357.364958 [cm-1] ( -0.396504 0.535433 0.000000 -0.000000 0.396504 -0.535433 ) ( 0.236845 -0.000000 -0.000000 -0.000000 -0.236845 0.000000 ) omega( 5) = 10.869277 [THz] = 362.560054 [cm-1] ( -0.602041 -0.208410 -0.259636 0.122669 -0.602041 -0.208410 ) ( 0.212051 -0.000000 0.073412 0.102201 0.212051 0.000000 ) omega( 6) = 11.986865 [THz] = 399.838764 [cm-1] ( -0.066601 -0.201712 0.763104 0.516892 -0.066601 -0.201712 ) ( 0.044478 -0.000000 -0.166295 -0.169229 0.044478 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 0.6667 ************************************************************************** omega( 1) = 2.344273 [THz] = 78.196537 [cm-1] ( 0.277312 -0.405903 -0.000000 0.000000 -0.277312 0.405903 ) ( 0.508273 -0.000000 -0.000000 -0.000000 -0.508273 0.000000 ) omega( 2) = 3.282004 [THz] = 109.475871 [cm-1] ( -0.323183 -0.065324 -0.477369 0.151161 -0.323183 -0.065324 ) ( -0.336273 0.000000 -0.506131 -0.222515 -0.336273 0.000000 ) omega( 3) = 6.093622 [THz] = 203.261344 [cm-1] ( 0.087254 -0.224566 -0.007543 0.128643 0.087254 -0.224566 ) ( -0.499027 -0.000000 0.528067 0.300663 -0.499027 0.000000 ) omega( 4) = 10.726744 [THz] = 357.805662 [cm-1] ( -0.376696 0.551371 0.000000 -0.000000 0.376696 -0.551371 ) ( 0.232574 -0.000000 0.000000 0.000000 -0.232574 0.000000 ) omega( 5) = 10.836141 [THz] = 361.454745 [cm-1] ( -0.452292 -0.460839 -0.270156 0.060722 -0.452292 -0.460839 ) ( 0.146006 -0.000000 0.064291 0.206586 0.146006 0.000000 ) omega( 6) = 11.308327 [THz] = 377.205192 [cm-1] ( 0.251813 0.036776 -0.689912 0.603903 0.251813 0.036776 ) ( 0.076275 0.000000 0.111788 -0.075271 0.076275 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.5000 ************************************************************************** omega( 1) = 2.388292 [THz] = 79.664840 [cm-1] ( -0.255617 0.415200 0.000000 -0.000000 0.255617 -0.415200 ) ( -0.512121 -0.000000 0.000000 -0.000000 0.512121 0.000000 ) omega( 2) = 3.288443 [THz] = 109.690652 [cm-1] ( 0.254462 0.079364 0.552659 -0.181074 0.254462 0.079364 ) ( 0.273776 0.000000 0.535460 0.288196 0.273776 0.000000 ) omega( 3) = 5.803933 [THz] = 193.598358 [cm-1] ( 0.141368 0.180329 -0.245963 -0.175990 0.141368 0.180329 ) ( -0.533390 0.000000 0.404408 0.266395 -0.533390 0.000000 ) omega( 4) = 10.791485 [THz] = 359.965197 [cm-1] ( -0.350670 0.569596 0.000000 -0.000000 0.350670 -0.569596 ) ( 0.229327 -0.000000 -0.000000 -0.000000 -0.229327 0.000000 ) omega( 5) = 10.806693 [THz] = 360.472479 [cm-1] ( -0.564572 -0.230166 -0.379173 0.168370 -0.564572 -0.230166 ) ( 0.064417 -0.000000 0.242098 0.132408 0.064417 0.000000 ) omega( 6) = 11.341147 [THz] = 378.299960 [cm-1] ( 0.193788 0.301821 -0.816275 -0.163472 0.193788 0.301821 ) ( 0.148604 0.000000 -0.006792 0.073890 0.148604 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3333 0.0000 0.3333 ************************************************************************** omega( 1) = 1.871920 [THz] = 62.440517 [cm-1] ( -0.246320 0.426640 -0.000000 0.000000 0.246320 -0.426640 ) ( -0.507252 0.000000 -0.000000 -0.000000 0.507252 0.000000 ) omega( 2) = 2.893448 [THz] = 96.515039 [cm-1] ( 0.062106 -0.107571 -0.581712 -0.335852 0.062106 -0.107571 ) ( -0.136655 0.000000 -0.000000 -0.693259 -0.136655 0.000000 ) omega( 3) = 4.315052 [THz] = 143.934637 [cm-1] ( -0.204236 0.353747 -0.189183 -0.109225 -0.204236 0.353747 ) ( -0.531191 -0.000000 -0.000000 0.232926 -0.531191 0.000000 ) omega( 4) = 10.966061 [THz] = 365.788425 [cm-1] ( -0.333732 0.578041 -0.000000 -0.000000 0.333732 -0.578041 ) ( 0.233435 0.000000 -0.000000 0.000000 -0.233435 0.000000 ) omega( 5) = 11.041796 [THz] = 368.314669 [cm-1] ( 0.125895 -0.218057 -0.758518 -0.437931 0.125895 -0.218057 ) ( 0.063746 0.000000 -0.000000 0.312958 0.063746 0.000000 ) omega( 6) = 11.863094 [THz] = 395.710234 [cm-1] ( -0.319110 0.552715 -0.287021 -0.165712 -0.319110 0.552715 ) ( 0.191975 0.000000 -0.000000 -0.042405 0.191975 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.6667 0.0000 ************************************************************************** omega( 1) = 2.753271 [THz] = 91.839226 [cm-1] ( -0.571543 -0.226178 0.000000 -0.000000 -0.272203 0.213666 ) ( -0.157919 -0.084828 0.000000 0.000000 -0.685785 0.000000 ) omega( 2) = 2.753271 [THz] = 91.839226 [cm-1] ( 0.205219 -0.278627 -0.000000 0.000000 0.243597 0.564338 ) ( 0.604142 0.324519 -0.000000 -0.000000 -0.179260 0.000000 ) omega( 3) = 5.632382 [THz] = 187.876046 [cm-1] ( 0.000000 0.000000 0.344265 -0.332281 0.000000 -0.000000 ) ( 0.000000 0.000000 0.844028 0.242257 0.000000 -0.000000 ) omega( 4) = 10.461138 [THz] = 348.945998 [cm-1] ( -0.482571 0.317335 0.000000 0.000000 -0.676081 -0.309085 ) ( 0.323324 0.032461 -0.000000 0.000000 0.090628 0.000000 ) omega( 5) = 10.461138 [THz] = 348.945998 [cm-1] ( -0.559634 -0.489314 0.000000 0.000000 -0.090966 0.570352 ) ( -0.090175 -0.009053 -0.000000 -0.000000 0.324950 0.000000 ) omega( 6) = 12.306427 [THz] = 410.498228 [cm-1] ( 0.000000 -0.000000 0.321420 0.927155 0.000000 -0.000000 ) ( -0.000000 0.000000 0.126016 -0.145580 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8333 -0.1667 0.8333 ************************************************************************** omega( 1) = 2.792938 [THz] = 93.162389 [cm-1] ( -0.228793 -0.439296 0.000000 -0.000000 0.228793 0.439296 ) ( 0.504651 -0.000000 0.000000 0.000000 -0.504651 0.000000 ) omega( 2) = 3.582437 [THz] = 119.497240 [cm-1] ( 0.431828 0.200797 0.139326 -0.132209 0.431828 0.200797 ) ( 0.484707 -0.000000 0.078627 0.182907 0.484707 0.000000 ) omega( 3) = 6.124405 [THz] = 204.288161 [cm-1] ( 0.097084 -0.070125 0.221225 0.109407 0.097084 -0.070125 ) ( -0.211695 -0.000000 0.264127 0.866609 -0.211695 0.000000 ) omega( 4) = 10.450829 [THz] = 348.602123 [cm-1] ( -0.580605 -0.328380 0.060851 0.022264 -0.580605 -0.328380 ) ( 0.210335 0.000000 -0.021320 0.130361 0.210335 -0.000000 ) omega( 5) = 10.470778 [THz] = 349.267551 [cm-1] ( -0.307960 -0.591301 0.000000 0.000000 0.307960 0.591301 ) ( -0.235634 -0.000000 0.000000 0.000000 0.235634 -0.000000 ) omega( 6) = 11.789647 [THz] = 393.260288 [cm-1] ( 0.016063 0.028523 -0.586711 0.798306 0.016063 0.028523 ) ( 0.049677 0.000000 0.106307 0.009877 0.049677 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 0.0000 0.6667 ************************************************************************** omega( 1) = 2.802128 [THz] = 93.468927 [cm-1] ( -0.243420 -0.421616 -0.000000 0.000000 0.243420 0.421616 ) ( 0.512822 -0.000000 0.000000 -0.000000 -0.512822 0.000000 ) omega( 2) = 4.188557 [THz] = 139.715220 [cm-1] ( 0.196122 0.339693 0.383001 -0.221126 0.196122 0.339693 ) ( 0.375191 -0.000000 -0.000000 0.463860 0.375191 0.000000 ) omega( 3) = 5.979981 [THz] = 199.470690 [cm-1] ( 0.057431 0.099473 -0.106130 0.061274 0.057431 0.099473 ) ( -0.465348 -0.000000 -0.000000 0.724912 -0.465348 0.000000 ) omega( 4) = 10.314413 [THz] = 344.051773 [cm-1] ( -0.338634 -0.586531 0.125353 -0.072373 -0.338634 -0.586531 ) ( 0.095353 0.000000 -0.000000 0.208521 0.095353 -0.000000 ) omega( 5) = 10.557413 [THz] = 352.157395 [cm-1] ( -0.334544 -0.579448 0.000000 0.000000 0.334544 0.579448 ) ( -0.228737 -0.000000 0.000000 0.000000 0.228737 -0.000000 ) omega( 6) = 11.260134 [THz] = 375.597644 [cm-1] ( -0.000790 -0.001369 -0.843942 0.487250 -0.000790 -0.001369 ) ( 0.136025 0.000000 -0.000000 0.115494 0.136025 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 -1.0000 0.0000 ************************************************************************** omega( 1) = 2.840635 [THz] = 94.753376 [cm-1] ( 0.012548 -0.000000 -0.000000 0.000000 -0.707630 0.000000 ) ( -0.706360 0.000000 -0.000000 -0.000000 0.012526 -0.000000 ) omega( 2) = 2.840635 [THz] = 94.753376 [cm-1] ( -0.707630 0.000000 0.000000 -0.000000 -0.012548 -0.000000 ) ( -0.012526 0.000000 0.000000 0.000000 -0.706360 0.000000 ) omega( 3) = 6.563254 [THz] = 218.926575 [cm-1] ( -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 ) ( -0.000000 -0.000000 -1.000000 -0.000000 -0.000000 0.000000 ) omega( 4) = 10.441861 [THz] = 348.302987 [cm-1] ( 0.132408 0.000000 -0.000000 0.000000 0.931295 -0.000000 ) ( -0.335970 0.000000 0.000000 0.000000 -0.047767 0.000000 ) omega( 5) = 10.441861 [THz] = 348.302987 [cm-1] ( -0.931295 0.000000 0.000000 -0.000000 0.132408 -0.000000 ) ( -0.047767 0.000000 -0.000000 0.000000 0.335970 0.000000 ) omega( 6) = 12.209233 [THz] = 407.256177 [cm-1] ( -0.000000 -0.000000 -1.000000 0.000000 -0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 1.0000 ************************************************************************** omega( 1) = 3.040049 [THz] = 101.405106 [cm-1] ( -0.314575 -0.544860 -0.137883 -0.238821 0.087021 -0.050242 ) ( -0.000000 -0.546308 -0.000000 -0.352330 -0.308930 0.000000 ) omega( 2) = 3.541763 [THz] = 118.140494 [cm-1] ( 0.131445 0.227669 -0.092187 -0.159672 0.533936 -0.308268 ) ( -0.000000 -0.417966 0.000000 0.087221 0.578338 0.000000 ) omega( 3) = 5.567306 [THz] = 185.705343 [cm-1] ( 0.048022 0.083176 -0.176280 -0.305326 -0.224180 0.129431 ) ( 0.000000 0.290261 -0.000000 -0.761537 0.367801 0.000000 ) omega( 4) = 10.471986 [THz] = 349.307864 [cm-1] ( -0.471766 -0.817122 0.035613 0.061684 0.047353 -0.027339 ) ( 0.000000 0.166650 -0.000000 0.119937 0.243984 0.000000 ) omega( 5) = 10.811823 [THz] = 360.643589 [cm-1] ( 0.000415 0.000718 -0.135424 -0.234561 0.785974 -0.453782 ) ( 0.000000 0.253526 -0.000000 -0.059777 -0.187398 0.000000 ) omega( 6) = 11.431633 [THz] = 381.318234 [cm-1] ( -0.003434 -0.005948 -0.470199 -0.814409 -0.237384 0.137053 ) ( -0.000000 0.032312 -0.000000 0.198387 -0.008175 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.8333 ************************************************************************** omega( 1) = 3.210588 [THz] = 107.093688 [cm-1] ( 0.013192 0.606568 -0.062015 0.232271 -0.072054 -0.229355 ) ( -0.440389 0.267191 -0.163616 0.314194 0.354243 0.000000 ) omega( 2) = 3.950620 [THz] = 131.778502 [cm-1] ( 0.241959 0.236936 0.141663 -0.401971 0.398911 -0.150064 ) ( 0.110682 -0.431108 0.352667 0.193864 0.402439 0.000000 ) omega( 3) = 5.954911 [THz] = 198.634449 [cm-1] ( -0.134374 0.060271 0.111467 -0.088494 -0.140217 0.024394 ) ( 0.292975 0.211629 -0.199638 -0.603103 0.635287 0.000000 ) omega( 4) = 10.435445 [THz] = 348.088964 [cm-1] ( -0.039936 -0.893155 0.168171 0.175944 0.151798 -0.190250 ) ( -0.053208 0.033976 -0.083200 0.179406 0.197759 0.000000 ) omega( 5) = 10.822353 [THz] = 360.994848 [cm-1] ( 0.041677 0.020845 0.264580 0.620256 -0.654991 0.160333 ) ( -0.016526 -0.275869 0.076944 -0.009252 0.077498 0.000000 ) omega( 6) = 10.898272 [THz] = 363.527228 [cm-1] ( -0.123682 -0.170168 -0.671498 -0.072047 -0.138737 0.660948 ) ( -0.009270 0.020832 0.098183 0.108962 0.146672 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 -1.0000 0.0000 ************************************************************************** omega( 1) = 3.478952 [THz] = 116.045332 [cm-1] ( 0.627784 0.362451 -0.000000 -0.000000 0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.000000 0.258481 0.638517 0.000000 ) omega( 2) = 3.713967 [THz] = 123.884612 [cm-1] ( 0.000000 0.000000 0.097052 0.239046 -0.570110 0.231463 ) ( -0.457596 0.587745 0.000000 0.000000 0.000000 0.000000 ) omega( 3) = 6.149131 [THz] = 205.112941 [cm-1] ( -0.119744 -0.069134 0.000000 -0.000000 0.000000 0.000000 ) ( 0.000000 -0.000000 0.000000 -0.897080 0.419678 0.000000 ) omega( 4) = 10.427341 [THz] = 347.818656 [cm-1] ( 0.000000 0.000000 -0.056852 0.073196 0.756170 0.587323 ) ( -0.270704 -0.037259 -0.000000 -0.000000 -0.000000 0.000000 ) omega( 5) = 10.515275 [THz] = 350.751806 [cm-1] ( -0.808077 -0.466543 0.000000 0.000000 0.000000 0.000000 ) ( -0.000000 -0.000000 -0.000000 0.193590 0.303104 0.000000 ) omega( 6) = 11.313905 [THz] = 377.391248 [cm-1] ( -0.000000 -0.000000 -0.630184 -0.766593 -0.001273 0.001046 ) ( -0.043332 0.115420 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/out.1_00000644000175000017500000012641412341332531021436 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:54:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 2 R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Image parallelization. There are 2 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 1 and my work is about 171 scf runs. I calculate: q point number 5, representations: 5 6 q point number 6, representations: 0 1 2 3 4 5 6 q point number 7, representations: 0 1 2 3 4 q point number 8, representations: 0 1 2 3 4 5 6 3 / 8 q-points for this run, from 6 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done PHONON : 0.73s CPU 0.79s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 3 total cpu time : 0.9 secs av.it.: 7.6 thresh= 1.495E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-07 iter # 4 total cpu time : 1.1 secs av.it.: 8.2 thresh= 7.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.238E-09 iter # 5 total cpu time : 1.2 secs av.it.: 8.0 thresh= 6.510E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.102E-11 iter # 6 total cpu time : 1.4 secs av.it.: 8.8 thresh= 9.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.649E-11 iter # 7 total cpu time : 1.7 secs av.it.: 8.6 thresh= 4.061E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.676E-12 iter # 8 total cpu time : 1.8 secs av.it.: 8.4 thresh= 1.294E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.223E-12 iter # 9 total cpu time : 1.9 secs av.it.: 7.7 thresh= 1.795E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.238E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.1 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.752E-07 iter # 2 total cpu time : 2.2 secs av.it.: 8.4 thresh= 8.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.950E-08 iter # 3 total cpu time : 2.4 secs av.it.: 8.2 thresh= 2.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.836E-10 iter # 4 total cpu time : 2.5 secs av.it.: 7.8 thresh= 2.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-11 iter # 5 total cpu time : 2.6 secs av.it.: 7.5 thresh= 5.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.286E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-06 iter # 2 total cpu time : 2.9 secs av.it.: 8.4 thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.177E-07 iter # 3 total cpu time : 3.1 secs av.it.: 8.2 thresh= 7.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-10 iter # 4 total cpu time : 3.2 secs av.it.: 7.9 thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-11 iter # 5 total cpu time : 3.4 secs av.it.: 7.9 thresh= 3.424E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.904E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 0.500000000 5 0.500000000 0.000000000 -0.500000000 6 0.500000000 0.500000000 0.000000000 7 0.500000000 -0.500000000 0.000000000 8 0.000000000 0.500000000 0.500000000 9 0.000000000 0.500000000 -0.500000000 10 0.000000000 -0.500000000 -0.500000000 11 0.000000000 -0.500000000 0.500000000 12 -0.500000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.519184 [THz] = 84.030935 [cm-1] omega( 2) = 3.829966 [THz] = 127.753918 [cm-1] omega( 3) = 5.428368 [THz] = 181.070855 [cm-1] omega( 4) = 10.719289 [THz] = 357.556979 [cm-1] omega( 5) = 10.737251 [THz] = 358.156130 [cm-1] omega( 6) = 11.301810 [THz] = 376.987813 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.8 [cm-1] --> A' omega( 3 - 3) = 181.1 [cm-1] --> A' omega( 4 - 4) = 357.6 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 4.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 3.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.7500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.12s CPU 3.65s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04 iter # 2 total cpu time : 3.7 secs av.it.: 8.7 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04 iter # 3 total cpu time : 3.7 secs av.it.: 8.0 thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.934E-09 iter # 4 total cpu time : 3.8 secs av.it.: 8.7 thresh= 5.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.226E-10 iter # 5 total cpu time : 3.8 secs av.it.: 8.3 thresh= 1.107E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.507E-12 iter # 6 total cpu time : 3.8 secs av.it.: 8.3 thresh= 2.551E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.434E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05 iter # 2 total cpu time : 3.9 secs av.it.: 8.7 thresh= 3.679E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.601E-06 iter # 3 total cpu time : 3.9 secs av.it.: 8.3 thresh= 2.757E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-08 iter # 4 total cpu time : 4.0 secs av.it.: 8.3 thresh= 1.326E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-10 iter # 5 total cpu time : 4.0 secs av.it.: 8.3 thresh= 1.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.090E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 4.0 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06 iter # 2 total cpu time : 4.1 secs av.it.: 9.5 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.375E-07 iter # 3 total cpu time : 4.2 secs av.it.: 9.2 thresh= 9.152E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10 iter # 4 total cpu time : 4.2 secs av.it.: 9.2 thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.050E-12 iter # 5 total cpu time : 4.3 secs av.it.: 9.2 thresh= 1.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.815E-07 iter # 2 total cpu time : 4.4 secs av.it.: 9.5 thresh= 7.625E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-07 iter # 3 total cpu time : 4.5 secs av.it.: 9.3 thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.819E-10 iter # 4 total cpu time : 4.5 secs av.it.: 9.3 thresh= 1.349E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.764E-12 iter # 5 total cpu time : 4.6 secs av.it.: 9.3 thresh= 1.328E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.568E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.848262 [THz] = 95.007806 [cm-1] omega( 2) = 2.848262 [THz] = 95.007806 [cm-1] omega( 3) = 6.567856 [THz] = 219.080080 [cm-1] omega( 4) = 10.442612 [THz] = 348.328034 [cm-1] omega( 5) = 10.442612 [THz] = 348.328034 [cm-1] omega( 6) = 12.209187 [THz] = 407.254626 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 10) = ( -0.7500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 3.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-0.7500-0.7500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.28s CPU 4.98s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.987E-05 iter # 2 total cpu time : 5.1 secs av.it.: 9.1 thresh= 8.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.443E-05 iter # 3 total cpu time : 5.2 secs av.it.: 8.3 thresh= 8.627E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.804E-10 iter # 4 total cpu time : 5.2 secs av.it.: 9.0 thresh= 2.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.940E-11 iter # 5 total cpu time : 5.3 secs av.it.: 8.3 thresh= 8.911E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.714E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 5.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05 iter # 2 total cpu time : 5.4 secs av.it.: 9.0 thresh= 7.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-05 iter # 3 total cpu time : 5.5 secs av.it.: 8.3 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.216E-10 iter # 4 total cpu time : 5.6 secs av.it.: 8.5 thresh= 2.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.867E-11 iter # 5 total cpu time : 5.6 secs av.it.: 8.3 thresh= 6.977E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.467E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 5.7 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.892E-06 iter # 2 total cpu time : 5.8 secs av.it.: 9.0 thresh= 2.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-06 iter # 3 total cpu time : 5.8 secs av.it.: 8.3 thresh= 1.910E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.520E-10 iter # 4 total cpu time : 5.9 secs av.it.: 7.9 thresh= 2.919E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.630E-11 iter # 5 total cpu time : 5.9 secs av.it.: 8.0 thresh= 7.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.731E-06 iter # 2 total cpu time : 6.1 secs av.it.: 9.1 thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.395E-06 iter # 3 total cpu time : 6.1 secs av.it.: 8.3 thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.864E-10 iter # 4 total cpu time : 6.2 secs av.it.: 8.3 thresh= 3.141E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-11 iter # 5 total cpu time : 6.3 secs av.it.: 8.3 thresh= 4.068E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.488E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 6.5 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05 iter # 2 total cpu time : 6.5 secs av.it.: 9.3 thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-05 iter # 3 total cpu time : 6.6 secs av.it.: 8.3 thresh= 3.676E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-09 iter # 4 total cpu time : 6.7 secs av.it.: 8.8 thresh= 3.934E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.670E-11 iter # 5 total cpu time : 6.7 secs av.it.: 8.8 thresh= 7.530E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 6.8 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-06 iter # 2 total cpu time : 6.9 secs av.it.: 8.8 thresh= 2.991E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.129E-06 iter # 3 total cpu time : 6.9 secs av.it.: 8.3 thresh= 2.476E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.909E-09 iter # 4 total cpu time : 7.0 secs av.it.: 8.3 thresh= 8.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.007E-11 iter # 5 total cpu time : 7.1 secs av.it.: 8.0 thresh= 8.948E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 -1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.749386 [THz] = 125.066071 [cm-1] omega( 2) = 4.019687 [THz] = 134.082324 [cm-1] omega( 3) = 5.968766 [THz] = 199.096618 [cm-1] omega( 4) = 10.536940 [THz] = 351.474478 [cm-1] omega( 5) = 10.643269 [THz] = 355.021231 [cm-1] omega( 6) = 10.758326 [THz] = 358.859124 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.1 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 init_run : 0.07s CPU 0.07s WALL ( 2 calls) electrons : 0.20s CPU 0.23s WALL ( 2 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.01s CPU 0.01s WALL ( 2 calls) Called by electrons: c_bands : 0.20s CPU 0.23s WALL ( 2 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 827 calls) cegterg : 0.17s CPU 0.20s WALL ( 22 calls) Called by *egterg: h_psi : 0.15s CPU 0.17s WALL ( 302 calls) g_psi : 0.00s CPU 0.00s WALL ( 258 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 280 calls) Called by h_psi: add_vuspsi : 0.07s CPU 0.09s WALL ( 6528 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 13448 calls) fft : 0.02s CPU 0.02s WALL ( 248 calls) ffts : 0.14s CPU 0.14s WALL ( 184 calls) fftw : 3.07s CPU 3.45s WALL ( 57666 calls) davcio : 0.00s CPU 0.04s WALL ( 3810 calls) Parallel routines fft_scatter : 0.90s CPU 1.02s WALL ( 58098 calls) PHONON : 6.07s CPU 7.09s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 3 calls) phq_init : 0.18s CPU 0.18s WALL ( 3 calls) phq_init : 0.18s CPU 0.18s WALL ( 3 calls) init_vloc : 0.02s CPU 0.02s WALL ( 4 calls) init_us_1 : 0.05s CPU 0.05s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 2 calls) phqscf : 4.71s CPU 5.63s WALL ( 3 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 3 calls) phqscf : 4.71s CPU 5.63s WALL ( 3 calls) solve_linter : 4.64s CPU 5.55s WALL ( 13 calls) drhodv : 0.03s CPU 0.03s WALL ( 13 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 2 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 2 calls) d2ionq : 0.00s CPU 0.00s WALL ( 2 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 2 calls) phqscf : 4.71s CPU 5.63s WALL ( 3 calls) solve_linter : 4.64s CPU 5.55s WALL ( 13 calls) solve_linter : 4.64s CPU 5.55s WALL ( 13 calls) dvqpsi_us : 0.19s CPU 0.20s WALL ( 106 calls) ortho : 0.01s CPU 0.02s WALL ( 673 calls) cgsolve : 3.25s CPU 3.96s WALL ( 673 calls) incdrhoscf : 0.36s CPU 0.40s WALL ( 673 calls) vpsifft : 0.28s CPU 0.32s WALL ( 567 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 78 calls) mix_pot : 0.01s CPU 0.03s WALL ( 68 calls) psymdvscf : 0.28s CPU 0.29s WALL ( 68 calls) dvqpsi_us : 0.19s CPU 0.20s WALL ( 106 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 106 calls) cgsolve : 3.25s CPU 3.96s WALL ( 673 calls) ch_psi : 3.11s CPU 3.79s WALL ( 6226 calls) ch_psi : 3.11s CPU 3.79s WALL ( 6226 calls) h_psiq : 2.85s CPU 3.44s WALL ( 6226 calls) last : 0.26s CPU 0.30s WALL ( 6226 calls) h_psiq : 2.85s CPU 3.44s WALL ( 6226 calls) firstfft : 1.17s CPU 1.45s WALL ( 22293 calls) secondfft : 1.25s CPU 1.45s WALL ( 22293 calls) add_vuspsi : 0.07s CPU 0.09s WALL ( 6528 calls) incdrhoscf : 0.36s CPU 0.40s WALL ( 673 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 13448 calls) fft : 0.02s CPU 0.02s WALL ( 248 calls) ffts : 0.14s CPU 0.14s WALL ( 184 calls) fftw : 3.07s CPU 3.45s WALL ( 57666 calls) davcio : 0.00s CPU 0.04s WALL ( 3810 calls) write_rec : 0.17s CPU 0.22s WALL ( 81 calls) PHONON : 6.07s CPU 7.09s WALL PHonon/examples/GRID_recover_example/reference_2/alas.phdos0000644000175000017500000002420712341332531022302 0ustar mbamba -6.7021E-06 0.0000E+00 9.9999E-01 6.7931E-07 2.0000E+00 2.7172E-06 3.0000E+00 6.1138E-06 4.0000E+00 1.0869E-05 5.0000E+00 1.6983E-05 6.0000E+00 2.4455E-05 7.0000E+00 3.3286E-05 8.0000E+00 4.3476E-05 9.0000E+00 5.5024E-05 1.0000E+01 6.7931E-05 1.1000E+01 8.2196E-05 1.2000E+01 9.7820E-05 1.3000E+01 1.1480E-04 1.4000E+01 1.3314E-04 1.5000E+01 1.5284E-04 1.6000E+01 1.7390E-04 1.7000E+01 1.9632E-04 1.8000E+01 2.2010E-04 1.9000E+01 2.4523E-04 2.0000E+01 2.7172E-04 2.1000E+01 2.9957E-04 2.2000E+01 3.2879E-04 2.3000E+01 3.5935E-04 2.4000E+01 3.9128E-04 2.5000E+01 4.2457E-04 2.6000E+01 4.5921E-04 2.7000E+01 4.9522E-04 2.8000E+01 5.3258E-04 2.9000E+01 5.7130E-04 3.0000E+01 6.1138E-04 3.1000E+01 6.5282E-04 3.2000E+01 6.9561E-04 3.3000E+01 7.3977E-04 3.4000E+01 7.8528E-04 3.5000E+01 8.3215E-04 3.6000E+01 8.8038E-04 3.7000E+01 9.2997E-04 3.8000E+01 9.8092E-04 3.9000E+01 1.0332E-03 4.0000E+01 1.0869E-03 4.1000E+01 1.1419E-03 4.2000E+01 1.1983E-03 4.3000E+01 1.2560E-03 4.4000E+01 1.6311E-03 4.5000E+01 2.0665E-03 4.6000E+01 2.4908E-03 4.7000E+01 2.9040E-03 4.8000E+01 3.3061E-03 4.9000E+01 3.6970E-03 5.0000E+01 4.0768E-03 5.1000E+01 4.4454E-03 5.2000E+01 4.8030E-03 5.3000E+01 5.1494E-03 5.4000E+01 5.4846E-03 5.5000E+01 5.8087E-03 5.6000E+01 6.1217E-03 5.7000E+01 6.4236E-03 5.8000E+01 6.7143E-03 5.9000E+01 6.9939E-03 6.0000E+01 7.2874E-03 6.1000E+01 7.6452E-03 6.2000E+01 8.0191E-03 6.3000E+01 8.4564E-03 6.4000E+01 9.0623E-03 6.5000E+01 9.8320E-03 6.6000E+01 1.0765E-02 6.7000E+01 1.1964E-02 6.8000E+01 1.3503E-02 6.9000E+01 1.5036E-02 7.0000E+01 1.6563E-02 7.1000E+01 1.8082E-02 7.2000E+01 1.9593E-02 7.3000E+01 2.1098E-02 7.4000E+01 2.2596E-02 7.5000E+01 2.4086E-02 7.6000E+01 2.5569E-02 7.7000E+01 2.7045E-02 7.8000E+01 2.8506E-02 7.9000E+01 3.9453E-02 8.0000E+01 2.6598E-02 8.1000E+01 2.7016E-02 8.2000E+01 2.7424E-02 8.3000E+01 2.7822E-02 8.4000E+01 2.8211E-02 8.5000E+01 2.8589E-02 8.6000E+01 2.8958E-02 8.7000E+01 2.9316E-02 8.8000E+01 2.9665E-02 8.9000E+01 3.0004E-02 9.0000E+01 3.0333E-02 9.1000E+01 3.0652E-02 9.2000E+01 3.1052E-02 9.3000E+01 3.5974E-02 9.4000E+01 4.7870E-02 9.5000E+01 4.9288E-02 9.6000E+01 4.7873E-02 9.7000E+01 4.2475E-02 9.8000E+01 4.1249E-02 9.9000E+01 3.9999E-02 1.0000E+02 3.8724E-02 1.0100E+02 3.7425E-02 1.0200E+02 3.6038E-02 1.0300E+02 3.4645E-02 1.0400E+02 3.3306E-02 1.0500E+02 3.2022E-02 1.0600E+02 3.0792E-02 1.0700E+02 2.9616E-02 1.0800E+02 3.0710E-02 1.0900E+02 3.1067E-02 1.1000E+02 3.0441E-02 1.1100E+02 2.9394E-02 1.1200E+02 2.8533E-02 1.1300E+02 2.7859E-02 1.1400E+02 2.7372E-02 1.1500E+02 2.7073E-02 1.1600E+02 2.6960E-02 1.1700E+02 2.7362E-02 1.1800E+02 2.7784E-02 1.1900E+02 3.0809E-02 1.2000E+02 2.8837E-02 1.2100E+02 2.9148E-02 1.2200E+02 2.8855E-02 1.2300E+02 2.7957E-02 1.2400E+02 2.6435E-02 1.2500E+02 2.4515E-02 1.2600E+02 2.2639E-02 1.2700E+02 2.0807E-02 1.2800E+02 1.9021E-02 1.2900E+02 1.7280E-02 1.3000E+02 1.5583E-02 1.3100E+02 1.3931E-02 1.3200E+02 1.2104E-02 1.3300E+02 9.7286E-03 1.3400E+02 7.6902E-03 1.3500E+02 5.9890E-03 1.3600E+02 4.6251E-03 1.3700E+02 3.5984E-03 1.3800E+02 2.9089E-03 1.3900E+02 2.5567E-03 1.4000E+02 2.5280E-03 1.4100E+02 2.5861E-03 1.4200E+02 2.6447E-03 1.4300E+02 2.7038E-03 1.4400E+02 2.7660E-03 1.4500E+02 2.8644E-03 1.4600E+02 2.9640E-03 1.4700E+02 3.0649E-03 1.4800E+02 3.1671E-03 1.4900E+02 3.2705E-03 1.5000E+02 3.3753E-03 1.5100E+02 3.4813E-03 1.5200E+02 3.5887E-03 1.5300E+02 3.6973E-03 1.5400E+02 3.8072E-03 1.5500E+02 3.9183E-03 1.5600E+02 4.0308E-03 1.5700E+02 4.1446E-03 1.5800E+02 4.2596E-03 1.5900E+02 4.3759E-03 1.6000E+02 4.4935E-03 1.6100E+02 4.6124E-03 1.6200E+02 4.7326E-03 1.6300E+02 4.8540E-03 1.6400E+02 4.9768E-03 1.6500E+02 5.1529E-03 1.6600E+02 5.3479E-03 1.6700E+02 5.5582E-03 1.6800E+02 5.7837E-03 1.6900E+02 6.0244E-03 1.7000E+02 6.2803E-03 1.7100E+02 6.5515E-03 1.7200E+02 6.8378E-03 1.7300E+02 7.1394E-03 1.7400E+02 7.4562E-03 1.7500E+02 7.7883E-03 1.7600E+02 8.1355E-03 1.7700E+02 8.4980E-03 1.7800E+02 8.8757E-03 1.7900E+02 9.2686E-03 1.8000E+02 9.6767E-03 1.8100E+02 1.0100E-02 1.8200E+02 1.0539E-02 1.8300E+02 1.0992E-02 1.8400E+02 1.1461E-02 1.8500E+02 1.1946E-02 1.8600E+02 1.2730E-02 1.8700E+02 1.4032E-02 1.8800E+02 1.5584E-02 1.8900E+02 1.7381E-02 1.9000E+02 1.9419E-02 1.9100E+02 2.1697E-02 1.9200E+02 2.4217E-02 1.9300E+02 2.6977E-02 1.9400E+02 3.0121E-02 1.9500E+02 3.3528E-02 1.9600E+02 3.6902E-02 1.9700E+02 4.0243E-02 1.9800E+02 4.3550E-02 1.9900E+02 5.1553E-02 2.0000E+02 5.3818E-02 2.0100E+02 5.1407E-02 2.0200E+02 4.6867E-02 2.0300E+02 4.0199E-02 2.0400E+02 3.4172E-02 2.0500E+02 1.6439E-02 2.0600E+02 7.9262E-03 2.0700E+02 6.6446E-03 2.0800E+02 5.4773E-03 2.0900E+02 4.4241E-03 2.1000E+02 3.4851E-03 2.1100E+02 2.6603E-03 2.1200E+02 1.9496E-03 2.1300E+02 1.3532E-03 2.1400E+02 8.7089E-04 2.1500E+02 5.0279E-04 2.1600E+02 2.4887E-04 2.1700E+02 1.0375E-04 2.1800E+02 2.3998E-05 2.1900E+02 0.0000E+00 2.2000E+02 0.0000E+00 2.2100E+02 0.0000E+00 2.2200E+02 0.0000E+00 2.2300E+02 0.0000E+00 2.2400E+02 0.0000E+00 2.2500E+02 0.0000E+00 2.2600E+02 0.0000E+00 2.2700E+02 0.0000E+00 2.2800E+02 0.0000E+00 2.2900E+02 0.0000E+00 2.3000E+02 0.0000E+00 2.3100E+02 0.0000E+00 2.3200E+02 0.0000E+00 2.3300E+02 0.0000E+00 2.3400E+02 0.0000E+00 2.3500E+02 0.0000E+00 2.3600E+02 0.0000E+00 2.3700E+02 0.0000E+00 2.3800E+02 0.0000E+00 2.3900E+02 0.0000E+00 2.4000E+02 0.0000E+00 2.4100E+02 0.0000E+00 2.4200E+02 0.0000E+00 2.4300E+02 0.0000E+00 2.4400E+02 0.0000E+00 2.4500E+02 0.0000E+00 2.4600E+02 0.0000E+00 2.4700E+02 0.0000E+00 2.4800E+02 0.0000E+00 2.4900E+02 0.0000E+00 2.5000E+02 0.0000E+00 2.5100E+02 0.0000E+00 2.5200E+02 0.0000E+00 2.5300E+02 0.0000E+00 2.5400E+02 0.0000E+00 2.5500E+02 0.0000E+00 2.5600E+02 0.0000E+00 2.5700E+02 0.0000E+00 2.5800E+02 0.0000E+00 2.5900E+02 0.0000E+00 2.6000E+02 0.0000E+00 2.6100E+02 0.0000E+00 2.6200E+02 0.0000E+00 2.6300E+02 0.0000E+00 2.6400E+02 0.0000E+00 2.6500E+02 0.0000E+00 2.6600E+02 0.0000E+00 2.6700E+02 0.0000E+00 2.6800E+02 0.0000E+00 2.6900E+02 0.0000E+00 2.7000E+02 0.0000E+00 2.7100E+02 0.0000E+00 2.7200E+02 0.0000E+00 2.7300E+02 0.0000E+00 2.7400E+02 0.0000E+00 2.7500E+02 0.0000E+00 2.7600E+02 0.0000E+00 2.7700E+02 0.0000E+00 2.7800E+02 0.0000E+00 2.7900E+02 0.0000E+00 2.8000E+02 0.0000E+00 2.8100E+02 0.0000E+00 2.8200E+02 0.0000E+00 2.8300E+02 0.0000E+00 2.8400E+02 0.0000E+00 2.8500E+02 0.0000E+00 2.8600E+02 0.0000E+00 2.8700E+02 0.0000E+00 2.8800E+02 0.0000E+00 2.8900E+02 0.0000E+00 2.9000E+02 0.0000E+00 2.9100E+02 0.0000E+00 2.9200E+02 0.0000E+00 2.9300E+02 0.0000E+00 2.9400E+02 0.0000E+00 2.9500E+02 0.0000E+00 2.9600E+02 0.0000E+00 2.9700E+02 0.0000E+00 2.9800E+02 0.0000E+00 2.9900E+02 0.0000E+00 3.0000E+02 0.0000E+00 3.0100E+02 0.0000E+00 3.0200E+02 0.0000E+00 3.0300E+02 0.0000E+00 3.0400E+02 0.0000E+00 3.0500E+02 0.0000E+00 3.0600E+02 0.0000E+00 3.0700E+02 0.0000E+00 3.0800E+02 0.0000E+00 3.0900E+02 0.0000E+00 3.1000E+02 0.0000E+00 3.1100E+02 0.0000E+00 3.1200E+02 0.0000E+00 3.1300E+02 0.0000E+00 3.1400E+02 0.0000E+00 3.1500E+02 0.0000E+00 3.1600E+02 0.0000E+00 3.1700E+02 0.0000E+00 3.1800E+02 0.0000E+00 3.1900E+02 0.0000E+00 3.2000E+02 0.0000E+00 3.2100E+02 0.0000E+00 3.2200E+02 0.0000E+00 3.2300E+02 0.0000E+00 3.2400E+02 0.0000E+00 3.2500E+02 0.0000E+00 3.2600E+02 0.0000E+00 3.2700E+02 0.0000E+00 3.2800E+02 0.0000E+00 3.2900E+02 0.0000E+00 3.3000E+02 0.0000E+00 3.3100E+02 0.0000E+00 3.3200E+02 0.0000E+00 3.3300E+02 0.0000E+00 3.3400E+02 0.0000E+00 3.3500E+02 0.0000E+00 3.3600E+02 0.0000E+00 3.3700E+02 0.0000E+00 3.3800E+02 0.0000E+00 3.3900E+02 0.0000E+00 3.4000E+02 0.0000E+00 3.4100E+02 0.0000E+00 3.4200E+02 0.0000E+00 3.4300E+02 0.0000E+00 3.4400E+02 0.0000E+00 3.4500E+02 3.7786E-03 3.4600E+02 1.5951E-02 3.4700E+02 3.6528E-02 3.4800E+02 1.3074E-01 3.4900E+02 1.0041E-01 3.5000E+02 8.4823E-02 3.5100E+02 7.8257E-02 3.5200E+02 8.0792E-02 3.5300E+02 8.3136E-02 3.5400E+02 8.5461E-02 3.5500E+02 8.7772E-02 3.5600E+02 9.0068E-02 3.5700E+02 9.2350E-02 3.5800E+02 1.0485E-01 3.5900E+02 1.1127E-01 3.6000E+02 1.0518E-01 3.6100E+02 2.3141E-01 3.6200E+02 1.1965E-01 3.6300E+02 9.7293E-02 3.6400E+02 7.4192E-02 3.6500E+02 5.4165E-02 3.6600E+02 4.7341E-02 3.6700E+02 4.2205E-02 3.6800E+02 3.7544E-02 3.6900E+02 3.3022E-02 3.7000E+02 2.8421E-02 3.7100E+02 2.4393E-02 3.7200E+02 2.3938E-02 3.7300E+02 2.4346E-02 3.7400E+02 2.5619E-02 3.7500E+02 2.7755E-02 3.7600E+02 3.0895E-02 3.7700E+02 3.6570E-02 3.7800E+02 5.8884E-02 3.7900E+02 4.3023E-02 3.8000E+02 3.9051E-02 3.8100E+02 3.6518E-02 3.8200E+02 3.4717E-02 3.8300E+02 3.2974E-02 3.8400E+02 3.1420E-02 3.8500E+02 3.0054E-02 3.8600E+02 2.8845E-02 3.8700E+02 2.7711E-02 3.8800E+02 2.6647E-02 3.8900E+02 2.5653E-02 3.9000E+02 2.4729E-02 3.9100E+02 2.3874E-02 3.9200E+02 2.3089E-02 3.9300E+02 2.2374E-02 3.9400E+02 2.1457E-02 3.9500E+02 2.0471E-02 3.9600E+02 2.0333E-02 3.9700E+02 2.1851E-02 3.9800E+02 2.2353E-02 3.9900E+02 2.0839E-02 4.0000E+02 1.7738E-02 4.0100E+02 1.6265E-02 4.0200E+02 1.4858E-02 4.0300E+02 1.3519E-02 4.0400E+02 1.2247E-02 4.0500E+02 1.1042E-02 4.0600E+02 9.9044E-03 4.0700E+02 8.8338E-03 4.0800E+02 7.8406E-03 4.0900E+02 6.9506E-03 4.1000E+02 7.5861E-03 4.1100E+02 5.6530E-03 4.1200E+02 3.0113E-03 4.1300E+02 8.8081E-05 4.1400E+02 0.0000E+00 PHonon/examples/GRID_recover_example/reference_2/alas.dyn80000644000175000017500000002007212341332531022043 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.18580472 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.23726461 0.00000000 -0.00000000 0.02011375 -0.00000000 0.00000000 -0.00000000 -0.02011375 0.23726461 0.00000000 1 2 0.00000000 0.00000000 -0.08425318 0.08425318 -0.08425318 -0.08425318 -0.07576200 0.07576200 0.00000000 0.00000000 -0.00000000 0.00000000 -0.07576200 -0.07576200 0.00000000 0.00000000 0.00000000 0.00000000 2 1 -0.00000000 0.00000000 -0.07576200 -0.07576200 -0.07576200 0.07576200 -0.08425318 -0.08425318 0.00000000 -0.00000000 0.00000000 0.00000000 -0.08425318 0.08425318 -0.00000000 0.00000000 0.00000000 -0.00000000 2 2 0.22918670 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.24900562 0.00000000 0.00000000 0.02423116 0.00000000 0.00000000 0.00000000 -0.02423116 0.24900562 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 -0.500000000 ) 1 1 0.23726461 0.00000000 0.00000000 -0.02011375 -0.00000000 0.00000000 -0.00000000 0.02011375 0.23726461 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.18580472 0.00000000 1 2 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.07576200 -0.07576200 -0.00000000 0.00000000 0.00000000 0.00000000 -0.07576200 0.07576200 -0.08425318 -0.08425318 -0.08425318 0.08425318 -0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.08425318 0.08425318 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.08425318 -0.08425318 -0.07576200 0.07576200 -0.07576200 -0.07576200 -0.00000000 0.00000000 2 2 0.24900562 0.00000000 0.00000000 -0.02423116 0.00000000 0.00000000 0.00000000 0.02423116 0.24900562 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.22918670 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.23726461 0.00000000 0.00000000 0.02011375 -0.00000000 0.00000000 0.00000000 -0.02011375 0.23726461 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.18580472 0.00000000 1 2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07576200 0.07576200 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.07576200 -0.07576200 -0.08425318 0.08425318 -0.08425318 -0.08425318 0.00000000 -0.00000000 2 1 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.08425318 -0.08425318 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.08425318 0.08425318 -0.07576200 -0.07576200 -0.07576200 0.07576200 -0.00000000 0.00000000 2 2 0.24900562 0.00000000 -0.00000000 0.02423116 0.00000000 0.00000000 -0.00000000 -0.02423116 0.24900562 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.22918670 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.18580472 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.23726461 0.00000000 -0.00000000 -0.02011375 -0.00000000 0.00000000 -0.00000000 0.02011375 0.23726461 0.00000000 1 2 -0.00000000 0.00000000 -0.08425318 -0.08425318 -0.08425318 0.08425318 -0.07576200 -0.07576200 0.00000000 0.00000000 -0.00000000 0.00000000 -0.07576200 0.07576200 0.00000000 0.00000000 0.00000000 0.00000000 2 1 -0.00000000 0.00000000 -0.07576200 0.07576200 -0.07576200 -0.07576200 -0.08425318 0.08425318 0.00000000 -0.00000000 0.00000000 0.00000000 -0.08425318 -0.08425318 -0.00000000 0.00000000 -0.00000000 -0.00000000 2 2 0.22918670 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.24900562 0.00000000 0.00000000 -0.02423116 0.00000000 0.00000000 0.00000000 0.02423116 0.24900562 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.23726461 0.00000000 -0.00000000 0.00000000 0.00000000 -0.02011375 -0.00000000 0.00000000 0.18580472 0.00000000 -0.00000000 0.00000000 0.00000000 0.02011375 0.00000000 0.00000000 0.23726461 0.00000000 1 2 0.00000000 0.00000000 -0.07576200 -0.07576200 0.00000000 0.00000000 -0.08425318 -0.08425318 0.00000000 -0.00000000 -0.08425318 0.08425318 0.00000000 0.00000000 -0.07576200 0.07576200 0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 -0.08425318 0.08425318 -0.00000000 -0.00000000 -0.07576200 0.07576200 0.00000000 -0.00000000 -0.07576200 -0.07576200 -0.00000000 0.00000000 -0.08425318 -0.08425318 -0.00000000 -0.00000000 2 2 0.24900562 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02423116 0.00000000 -0.00000000 0.22918670 0.00000000 0.00000000 -0.00000000 0.00000000 0.02423116 -0.00000000 -0.00000000 0.24900562 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -1.000000000 ) 1 1 0.23726461 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02011375 0.00000000 0.00000000 0.18580472 0.00000000 0.00000000 0.00000000 0.00000000 -0.02011375 0.00000000 0.00000000 0.23726461 0.00000000 1 2 0.00000000 0.00000000 -0.07576200 0.07576200 0.00000000 -0.00000000 -0.08425318 0.08425318 0.00000000 0.00000000 -0.08425318 -0.08425318 0.00000000 -0.00000000 -0.07576200 -0.07576200 0.00000000 -0.00000000 2 1 0.00000000 0.00000000 -0.08425318 -0.08425318 0.00000000 -0.00000000 -0.07576200 -0.07576200 0.00000000 0.00000000 -0.07576200 0.07576200 0.00000000 0.00000000 -0.08425318 0.08425318 0.00000000 -0.00000000 2 2 0.24900562 0.00000000 -0.00000000 -0.00000000 0.00000000 0.02423116 -0.00000000 -0.00000000 0.22918670 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02423116 -0.00000000 -0.00000000 0.24900562 0.00000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.749386 [THz] = 125.066071 [cm-1] ( 0.522172 0.522172 -0.000000 -0.000000 0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.000000 0.476798 0.476798 0.000000 ) omega( 2) = 4.019687 [THz] = 134.082324 [cm-1] ( -0.000000 -0.000000 -0.107059 -0.441944 0.441944 -0.107059 ) ( 0.398791 -0.653768 0.000000 -0.000000 -0.000000 0.000000 ) omega( 3) = 5.968766 [THz] = 199.096618 [cm-1] ( -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 ) ( 0.000000 -0.000000 0.000000 -0.707107 0.707107 0.000000 ) omega( 4) = 10.536940 [THz] = 351.474478 [cm-1] ( -0.657798 -0.657798 0.000000 0.000000 -0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.000000 0.259427 0.259427 0.000000 ) omega( 5) = 10.643269 [THz] = 355.021231 [cm-1] ( 0.000000 0.000000 0.606339 0.363803 0.363803 -0.606339 ) ( 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 ) omega( 6) = 10.758326 [THz] = 358.859124 [cm-1] ( 0.000000 0.000000 -0.029505 0.676192 -0.676192 -0.029505 ) ( 0.213409 -0.195564 0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/alas.dyn10000644000175000017500000000712612341332531022041 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.21170917 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.21170917 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.21170917 0.00000000 1 2 -0.21171175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21171175 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21171175 0.00000000 2 1 -0.21171175 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.21171175 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.21171175 0.00000000 2 2 0.21208576 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21208576 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.21208576 0.00000000 Dielectric Tensor: 13.742266398648 0.000000000000 0.000000000000 0.000000000000 13.742266398648 -0.000000000000 -0.000000000000 -0.000000000000 13.742266398648 Effective Charges E-U: Z_{alpha}{s,beta} atom # 1 1.882936237742 0.000000000000 -0.000000000000 0.000000000000 1.882936237742 -0.000000000000 -0.000000000000 -0.000000000000 1.882936237742 atom # 2 -3.233577271154 0.000000000000 0.000000000000 0.000000000000 -3.233577271154 0.000000000000 0.000000000000 0.000000000000 -3.233577271154 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.208030 [THz] = 6.939128 [cm-1] ( -0.346698 0.000000 -0.454943 0.000000 -0.416013 0.000000 ) ( -0.346532 0.000000 -0.454726 0.000000 -0.415814 0.000000 ) omega( 2) = 0.208030 [THz] = 6.939128 [cm-1] ( -0.604216 0.000000 0.156063 0.000000 0.332876 0.000000 ) ( -0.603928 0.000000 0.155989 0.000000 0.332717 0.000000 ) omega( 3) = 0.208030 [THz] = 6.939128 [cm-1] ( 0.122322 0.000000 -0.518565 0.000000 0.465151 0.000000 ) ( 0.122263 0.000000 -0.518318 0.000000 0.464930 0.000000 ) omega( 4) = 11.258361 [THz] = 375.538498 [cm-1] ( -0.266924 0.000000 -0.014058 0.000000 0.902031 0.000000 ) ( 0.096170 0.000000 0.005065 0.000000 -0.324992 0.000000 ) omega( 5) = 11.258361 [THz] = 375.538498 [cm-1] ( -0.833670 0.000000 -0.355634 0.000000 -0.252238 0.000000 ) ( 0.300362 0.000000 0.128131 0.000000 0.090879 0.000000 ) omega( 6) = 11.258361 [THz] = 375.538498 [cm-1] ( -0.344748 0.000000 0.870880 -0.000000 -0.088444 0.000000 ) ( 0.124209 -0.000000 -0.313769 0.000000 0.031865 -0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference_2/alas.dyn00000644000175000017500000000113212341332531022027 0ustar mbamba 4 4 4 8 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 -0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 PHonon/examples/GRID_recover_example/reference/0000755000175000017500000000000012341332543020100 5ustar mbambaPHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.4.40000644000175000017500000002140112341332531023226 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 0.45s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 5 total cpu time : 0.5 secs av.it.: 7.8 thresh= 4.599E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.704E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.44s CPU 0.51s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.04s CPU 0.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.04s CPU 0.06s WALL ( 1 calls) solve_linter : 0.03s CPU 0.05s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.04s CPU 0.06s WALL ( 1 calls) solve_linter : 0.03s CPU 0.05s WALL ( 1 calls) solve_linter : 0.03s CPU 0.05s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.03s CPU 0.04s WALL ( 12 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.03s CPU 0.04s WALL ( 12 calls) ch_psi : 0.02s CPU 0.04s WALL ( 111 calls) ch_psi : 0.02s CPU 0.04s WALL ( 111 calls) h_psiq : 0.02s CPU 0.03s WALL ( 111 calls) last : 0.00s CPU 0.00s WALL ( 111 calls) h_psiq : 0.02s CPU 0.03s WALL ( 111 calls) firstfft : 0.01s CPU 0.01s WALL ( 387 calls) secondfft : 0.01s CPU 0.01s WALL ( 387 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 111 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 318 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.02s CPU 0.03s WALL ( 966 calls) davcio : 0.00s CPU 0.00s WALL ( 96 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 0.44s CPU 0.51s WALL This run was terminated on: 10:47: 8 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.phdos.ps0000644000175000017500000006103512341332531022502 0ustar mbamba%!PS-Adobe-2.0 %%Title: alas.phdos.ps %%Creator: gnuplot 4.4 patchlevel 0 %%CreationDate: Fri Jan 25 10:48:01 2013 %%DocumentFonts: (atend) %%BoundingBox: 50 50 554 770 %%Orientation: Landscape %%Pages: (atend) %%EndComments %%BeginProlog /gnudict 256 dict def gnudict begin % % The following true/false flags may be edited by hand if desired. % The unit line width and grayscale image gamma correction may also be changed. % /Color true def /Blacktext false def /Solid true def /Dashlength 1 def /Landscape true def /Level1 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gsave 1 setlinecap M 0 0 V stroke grestore} def /Dia {stroke [] 0 setdash 2 copy vpt add M hpt neg vpt neg V hpt vpt neg V hpt vpt V hpt neg vpt V closepath stroke Pnt} def /Pls {stroke [] 0 setdash vpt sub M 0 vpt2 V currentpoint stroke M hpt neg vpt neg R hpt2 0 V stroke } def /Box {stroke [] 0 setdash 2 copy exch hpt sub exch vpt add M 0 vpt2 neg V hpt2 0 V 0 vpt2 V hpt2 neg 0 V closepath stroke Pnt} def /Crs {stroke [] 0 setdash exch hpt sub exch vpt add M hpt2 vpt2 neg V currentpoint stroke M hpt2 neg 0 R hpt2 vpt2 V stroke} def /TriU {stroke [] 0 setdash 2 copy vpt 1.12 mul add M hpt neg vpt -1.62 mul V hpt 2 mul 0 V hpt neg vpt 1.62 mul V closepath stroke Pnt} def /Star {2 copy Pls Crs} def /BoxF {stroke [] 0 setdash exch hpt sub exch vpt add M 0 vpt2 neg V hpt2 0 V 0 vpt2 V hpt2 neg 0 V closepath fill} def /TriUF {stroke [] 0 setdash vpt 1.12 mul add M hpt neg vpt -1.62 mul V hpt 2 mul 0 V hpt neg vpt 1.62 mul V closepath fill} def /TriD {stroke [] 0 setdash 2 copy vpt 1.12 mul 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vpt 0 180 arc closepath fill vpt 0 360 arc closepath} bind def /C4 {BL [] 0 setdash 2 copy moveto 2 copy vpt 180 270 arc closepath fill vpt 0 360 arc closepath} bind def /C5 {BL [] 0 setdash 2 copy moveto 2 copy vpt 0 90 arc 2 copy moveto 2 copy vpt 180 270 arc closepath fill vpt 0 360 arc} bind def /C6 {BL [] 0 setdash 2 copy moveto 2 copy vpt 90 270 arc closepath fill vpt 0 360 arc closepath} bind def /C7 {BL [] 0 setdash 2 copy moveto 2 copy vpt 0 270 arc closepath fill vpt 0 360 arc closepath} bind def /C8 {BL [] 0 setdash 2 copy moveto 2 copy vpt 270 360 arc closepath fill vpt 0 360 arc closepath} bind def /C9 {BL [] 0 setdash 2 copy moveto 2 copy vpt 270 450 arc closepath fill vpt 0 360 arc closepath} bind def /C10 {BL [] 0 setdash 2 copy 2 copy moveto vpt 270 360 arc closepath fill 2 copy moveto 2 copy vpt 90 180 arc closepath fill vpt 0 360 arc closepath} bind def /C11 {BL [] 0 setdash 2 copy moveto 2 copy vpt 0 180 arc closepath fill 2 copy moveto 2 copy vpt 270 360 arc closepath fill vpt 0 360 arc closepath} bind def /C12 {BL [] 0 setdash 2 copy moveto 2 copy vpt 180 360 arc closepath fill vpt 0 360 arc closepath} bind def /C13 {BL [] 0 setdash 2 copy moveto 2 copy vpt 0 90 arc closepath fill 2 copy moveto 2 copy vpt 180 360 arc closepath fill vpt 0 360 arc closepath} bind def /C14 {BL [] 0 setdash 2 copy moveto 2 copy vpt 90 360 arc closepath fill vpt 0 360 arc} bind def /C15 {BL [] 0 setdash 2 copy vpt 0 360 arc closepath fill vpt 0 360 arc closepath} bind def /Rec {newpath 4 2 roll moveto 1 index 0 rlineto 0 exch rlineto neg 0 rlineto closepath} bind def /Square {dup Rec} bind def /Bsquare {vpt sub exch vpt sub exch vpt2 Square} bind def /S0 {BL [] 0 setdash 2 copy moveto 0 vpt rlineto BL Bsquare} bind def /S1 {BL [] 0 setdash 2 copy vpt Square fill Bsquare} bind def /S2 {BL [] 0 setdash 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def /S3 {BL [] 0 setdash 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def /S4 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def /S5 {BL [] 0 setdash 2 copy 2 copy vpt Square fill exch vpt sub exch vpt sub vpt Square fill Bsquare} bind def /S6 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill Bsquare} bind def /S7 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt vpt2 Rec fill 2 copy vpt Square fill Bsquare} bind def /S8 {BL [] 0 setdash 2 copy vpt sub vpt Square fill Bsquare} bind def /S9 {BL [] 0 setdash 2 copy vpt sub vpt vpt2 Rec fill Bsquare} bind def /S10 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def /S11 {BL [] 0 setdash 2 copy vpt sub vpt Square fill 2 copy exch vpt sub exch vpt2 vpt Rec fill Bsquare} bind def /S12 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill Bsquare} bind def /S13 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill 2 copy vpt Square fill Bsquare} bind def /S14 {BL [] 0 setdash 2 copy exch vpt sub exch vpt sub vpt2 vpt Rec fill 2 copy exch vpt sub exch vpt Square fill Bsquare} bind def /S15 {BL [] 0 setdash 2 copy Bsquare fill Bsquare} bind def /D0 {gsave translate 45 rotate 0 0 S0 stroke grestore} bind def /D1 {gsave translate 45 rotate 0 0 S1 stroke grestore} bind def /D2 {gsave translate 45 rotate 0 0 S2 stroke grestore} bind def /D3 {gsave translate 45 rotate 0 0 S3 stroke grestore} bind def /D4 {gsave translate 45 rotate 0 0 S4 stroke grestore} bind def /D5 {gsave translate 45 rotate 0 0 S5 stroke grestore} bind def /D6 {gsave translate 45 rotate 0 0 S6 stroke grestore} bind def /D7 {gsave translate 45 rotate 0 0 S7 stroke grestore} bind def /D8 {gsave translate 45 rotate 0 0 S8 stroke grestore} bind def /D9 {gsave translate 45 rotate 0 0 S9 stroke grestore} bind def /D10 {gsave translate 45 rotate 0 0 S10 stroke grestore} bind def /D11 {gsave translate 45 rotate 0 0 S11 stroke grestore} bind def /D12 {gsave translate 45 rotate 0 0 S12 stroke grestore} bind def /D13 {gsave translate 45 rotate 0 0 S13 stroke grestore} bind def /D14 {gsave translate 45 rotate 0 0 S14 stroke grestore} bind def /D15 {gsave translate 45 rotate 0 0 S15 stroke grestore} bind def /DiaE {stroke [] 0 setdash vpt add M hpt neg vpt neg V hpt vpt neg V hpt vpt V hpt neg vpt V closepath stroke} def /BoxE {stroke [] 0 setdash exch hpt sub exch vpt add M 0 vpt2 neg V hpt2 0 V 0 vpt2 V hpt2 neg 0 V closepath stroke} def /TriUE {stroke [] 0 setdash vpt 1.12 mul add M hpt neg vpt -1.62 mul V hpt 2 mul 0 V hpt neg vpt 1.62 mul V closepath stroke} def /TriDE {stroke [] 0 setdash vpt 1.12 mul sub M hpt neg vpt 1.62 mul V hpt 2 mul 0 V hpt neg vpt -1.62 mul V closepath stroke} def /PentE {stroke [] 0 setdash gsave translate 0 hpt M 4 {72 rotate 0 hpt L} repeat closepath stroke grestore} def /CircE {stroke [] 0 setdash hpt 0 360 arc stroke} def /Opaque {gsave closepath 1 setgray fill grestore 0 setgray closepath} def /DiaW {stroke [] 0 setdash vpt add M hpt neg vpt neg V hpt vpt neg V hpt vpt V hpt neg vpt V Opaque stroke} def /BoxW {stroke [] 0 setdash exch hpt sub exch vpt add M 0 vpt2 neg V hpt2 0 V 0 vpt2 V hpt2 neg 0 V Opaque stroke} def /TriUW {stroke [] 0 setdash vpt 1.12 mul add M hpt neg vpt -1.62 mul V hpt 2 mul 0 V hpt neg vpt 1.62 mul V Opaque stroke} def /TriDW {stroke [] 0 setdash vpt 1.12 mul sub M hpt neg vpt 1.62 mul V hpt 2 mul 0 V hpt neg vpt -1.62 mul V Opaque stroke} def /PentW {stroke [] 0 setdash gsave translate 0 hpt M 4 {72 rotate 0 hpt L} repeat Opaque stroke grestore} def /CircW {stroke [] 0 setdash hpt 0 360 arc Opaque stroke} def /BoxFill {gsave Rec 1 setgray fill grestore} def /Density { /Fillden exch def currentrgbcolor /ColB exch def /ColG exch def /ColR exch def /ColR ColR Fillden mul Fillden sub 1 add def /ColG ColG Fillden mul Fillden sub 1 add def /ColB ColB Fillden mul Fillden sub 1 add def ColR ColG ColB setrgbcolor} def /BoxColFill {gsave Rec PolyFill} def /PolyFill {gsave Density fill grestore grestore} def /h {rlineto rlineto rlineto gsave closepath fill grestore} bind def % % PostScript Level 1 Pattern Fill routine for rectangles % Usage: x y w h s a XX PatternFill % x,y = lower left corner of box to be filled % w,h = width and height of box % a = angle in degrees between lines and x-axis % XX = 0/1 for no/yes cross-hatch % /PatternFill {gsave /PFa [ 9 2 roll ] def PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec gsave 1 setgray fill grestore clip currentlinewidth 0.5 mul setlinewidth /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def 0 0 M PFa 5 get rotate PFs -2 div dup translate 0 1 PFs PFa 4 get div 1 add floor cvi {PFa 4 get mul 0 M 0 PFs V} for 0 PFa 6 get ne { 0 1 PFs PFa 4 get div 1 add floor cvi {PFa 4 get mul 0 2 1 roll M PFs 0 V} for } if stroke grestore} def % /languagelevel where {pop languagelevel} {1} ifelse 2 lt {/InterpretLevel1 true def} {/InterpretLevel1 Level1 def} ifelse % % PostScript level 2 pattern fill definitions % /Level2PatternFill { /Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} bind def /KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} >> matrix makepattern /Pat1 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} >> matrix makepattern /Pat2 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L 8 8 L 8 0 L 0 0 L fill} >> matrix makepattern /Pat3 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L 0 12 M 12 0 L stroke} >> matrix makepattern /Pat4 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L 0 -4 M 12 8 L stroke} >> matrix makepattern /Pat5 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L 0 12 M 8 -4 L 4 12 M 10 0 L stroke} >> matrix makepattern /Pat6 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} >> matrix makepattern /Pat7 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L 12 0 M -4 8 L 12 4 M 0 10 L stroke} >> matrix makepattern /Pat8 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L -4 0 M 12 8 L -4 4 M 8 10 L stroke} >> matrix makepattern /Pat9 exch def /Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def /Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def /Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def /Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def /Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def /Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def /Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def } def % % %End of PostScript Level 2 code % /PatternBgnd { TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse } def % % Substitute 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13 -16 V 13 -2 V 12 24 V 13 8 V 12 -24 V 13 -49 V 13 -23 V 12 -23 V 13 -21 V 12 -20 V 13 -19 V 13 -18 V 12 -17 V 13 -16 V 13 -14 V 12 10 V 13 -30 V 12 -42 V 13 -47 V 13 -1 V % End plot #1 stroke 1.000 UL LTb 1220 4799 N 0 -3959 V 5679 0 V 0 3959 V -5679 0 V Z stroke 1.000 UP 1.000 UL LTb stroke grestore end showpage %%Trailer %%DocumentFonts: Helvetica %%Pages: 1 PHonon/examples/GRID_recover_example/reference/alas.ph.out.4.50000644000175000017500000004101012341332531022455 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/4.5/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.42s CPU 0.47s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07 iter # 3 total cpu time : 0.6 secs av.it.: 8.3 thresh= 3.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.600E-10 iter # 4 total cpu time : 0.7 secs av.it.: 7.8 thresh= 2.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.116E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.53 PHONON : 0.57s CPU 0.67s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.20s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.15s CPU 0.20s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 3 calls) solve_linter : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.15s CPU 0.20s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.10s CPU 0.15s WALL ( 48 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.01s WALL ( 36 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.10s CPU 0.15s WALL ( 48 calls) ch_psi : 0.10s CPU 0.14s WALL ( 425 calls) ch_psi : 0.10s CPU 0.14s WALL ( 425 calls) h_psiq : 0.09s CPU 0.13s WALL ( 425 calls) last : 0.00s CPU 0.01s WALL ( 425 calls) h_psiq : 0.09s CPU 0.13s WALL ( 425 calls) firstfft : 0.04s CPU 0.05s WALL ( 1472 calls) secondfft : 0.04s CPU 0.05s WALL ( 1472 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 753 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1226 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.17s CPU 0.20s WALL ( 6240 calls) davcio : 0.00s CPU 0.00s WALL ( 302 calls) write_rec : 0.00s CPU 0.00s WALL ( 4 calls) PHONON : 0.57s CPU 0.67s WALL This run was terminated on: 10:45:50 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.4.30000644000175000017500000004101012341332531022453 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/4.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU 0.47s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.766E-06 iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-06 iter # 3 total cpu time : 0.6 secs av.it.: 8.1 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-10 iter # 4 total cpu time : 0.7 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.525E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.53 PHONON : 0.56s CPU 0.68s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.21s WALL ( 1 calls) phqscf : 0.15s CPU 0.21s WALL ( 2 calls) solve_linter : 0.15s CPU 0.21s WALL ( 1 calls) phqscf : 0.15s CPU 0.21s WALL ( 3 calls) solve_linter : 0.15s CPU 0.21s WALL ( 2 calls) solve_linter : 0.15s CPU 0.21s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.12s CPU 0.15s WALL ( 48 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.01s WALL ( 36 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.12s CPU 0.15s WALL ( 48 calls) ch_psi : 0.11s CPU 0.15s WALL ( 436 calls) ch_psi : 0.11s CPU 0.15s WALL ( 436 calls) h_psiq : 0.11s CPU 0.13s WALL ( 436 calls) last : 0.01s CPU 0.01s WALL ( 436 calls) h_psiq : 0.11s CPU 0.13s WALL ( 436 calls) firstfft : 0.05s CPU 0.06s WALL ( 1515 calls) secondfft : 0.04s CPU 0.05s WALL ( 1515 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 764 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1248 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.17s CPU 0.21s WALL ( 6326 calls) davcio : 0.00s CPU 0.00s WALL ( 302 calls) write_rec : 0.00s CPU 0.00s WALL ( 4 calls) PHONON : 0.56s CPU 0.68s WALL This run was terminated on: 10:45:46 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.7.50000644000175000017500000000456212341332531023243 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:47:45 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/phdos.out0000644000175000017500000000152112341332531021742 0ustar mbamba Program MATDYN v.5.0.2 starts on 25Jan2013 at 10:48: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 MATDYN : 0.25s CPU 0.25s WALL This run was terminated on: 10:48: 1 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.3.20000644000175000017500000003755712341332531022476 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/3.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 1, PHONON : 0.33s CPU 0.36s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.801E-05 iter # 2 total cpu time : 0.4 secs av.it.: 8.2 thresh= 7.616E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.452E-04 iter # 3 total cpu time : 0.4 secs av.it.: 7.4 thresh= 1.205E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.724E-07 iter # 4 total cpu time : 0.5 secs av.it.: 7.6 thresh= 8.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.026E-09 iter # 5 total cpu time : 0.5 secs av.it.: 8.0 thresh= 6.345E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.130E-11 iter # 6 total cpu time : 0.5 secs av.it.: 8.4 thresh= 8.444E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.225E-12 iter # 7 total cpu time : 0.5 secs av.it.: 8.2 thresh= 1.107E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.295E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.05s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.05s CPU 0.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 55 calls) cegterg : 0.04s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 0.03s CPU 0.04s WALL ( 136 calls) g_psi : 0.00s CPU 0.00s WALL ( 116 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 126 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 443 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 790 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.09s CPU 0.13s WALL ( 3834 calls) davcio : 0.00s CPU 0.00s WALL ( 245 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 3872 calls) PHONON : 0.47s CPU 0.54s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.14s CPU 0.18s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.17s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.17s WALL ( 1 calls) solve_linter : 0.13s CPU 0.17s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) ortho : 0.00s CPU 0.00s WALL ( 35 calls) cgsolve : 0.08s CPU 0.11s WALL ( 35 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 35 calls) vpsifft : 0.01s CPU 0.01s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.00s WALL ( 7 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 7 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 5 calls) cgsolve : 0.08s CPU 0.11s WALL ( 35 calls) ch_psi : 0.08s CPU 0.11s WALL ( 307 calls) ch_psi : 0.08s CPU 0.11s WALL ( 307 calls) h_psiq : 0.07s CPU 0.10s WALL ( 307 calls) last : 0.01s CPU 0.01s WALL ( 307 calls) h_psiq : 0.07s CPU 0.10s WALL ( 307 calls) firstfft : 0.02s CPU 0.04s WALL ( 1109 calls) secondfft : 0.03s CPU 0.04s WALL ( 1109 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 443 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 35 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 790 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.09s CPU 0.13s WALL ( 3834 calls) davcio : 0.00s CPU 0.00s WALL ( 245 calls) write_rec : 0.01s CPU 0.01s WALL ( 8 calls) PHONON : 0.47s CPU 0.54s WALL This run was terminated on: 10:45:34 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dyn30000644000175000017500000001374012341332531021621 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.23693674 0.00000000 -0.03075327 0.00000000 0.03075327 0.00000000 -0.03075327 0.00000000 0.23693674 0.00000000 -0.03075327 0.00000000 0.03075327 0.00000000 -0.03075327 0.00000000 0.23693674 0.00000000 1 2 -0.10932384 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 2 1 -0.10932384 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 2 2 0.23205561 0.00000000 -0.02363354 0.00000000 0.02363354 0.00000000 -0.02363354 0.00000000 0.23205561 0.00000000 -0.02363354 0.00000000 0.02363354 0.00000000 -0.02363354 0.00000000 0.23205561 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 -0.500000000 ) 1 1 0.23693674 0.00000000 0.03075327 0.00000000 0.03075327 0.00000000 0.03075327 0.00000000 0.23693674 0.00000000 0.03075327 0.00000000 0.03075327 0.00000000 0.03075327 0.00000000 0.23693674 0.00000000 1 2 0.10932384 -0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 0.10932384 -0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 0.10932384 -0.00000000 2 1 0.10932384 0.00000000 -0.08030862 -0.00000000 -0.08030862 -0.00000000 -0.08030862 -0.00000000 0.10932384 0.00000000 -0.08030862 -0.00000000 -0.08030862 -0.00000000 -0.08030862 -0.00000000 0.10932384 0.00000000 2 2 0.23205561 0.00000000 0.02363354 0.00000000 0.02363354 0.00000000 0.02363354 0.00000000 0.23205561 0.00000000 0.02363354 0.00000000 0.02363354 0.00000000 0.02363354 0.00000000 0.23205561 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.23693674 0.00000000 -0.03075327 0.00000000 -0.03075327 0.00000000 -0.03075327 0.00000000 0.23693674 0.00000000 0.03075327 0.00000000 -0.03075327 0.00000000 0.03075327 0.00000000 0.23693674 0.00000000 1 2 -0.10932384 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.10932384 0.00000000 2 1 -0.10932384 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.10932384 0.00000000 2 2 0.23205561 0.00000000 -0.02363354 0.00000000 -0.02363354 0.00000000 -0.02363354 0.00000000 0.23205561 0.00000000 0.02363354 0.00000000 -0.02363354 0.00000000 0.02363354 0.00000000 0.23205561 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.23693674 0.00000000 0.03075327 0.00000000 -0.03075327 0.00000000 0.03075327 0.00000000 0.23693674 0.00000000 -0.03075327 0.00000000 -0.03075327 0.00000000 -0.03075327 0.00000000 0.23693674 0.00000000 1 2 -0.10932384 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.10932384 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 2 1 -0.10932384 0.00000000 0.08030862 0.00000000 -0.08030862 0.00000000 0.08030862 0.00000000 -0.10932384 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.08030862 0.00000000 -0.10932384 0.00000000 2 2 0.23205561 0.00000000 0.02363354 0.00000000 -0.02363354 0.00000000 0.02363354 0.00000000 0.23205561 0.00000000 -0.02363354 0.00000000 -0.02363354 0.00000000 -0.02363354 0.00000000 0.23205561 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.021653 [THz] = 67.435083 [cm-1] ( -0.068113 0.000000 -0.521013 0.000000 -0.452900 0.000000 ) ( -0.070722 0.000000 -0.540973 0.000000 -0.470250 0.000000 ) omega( 2) = 2.021653 [THz] = 67.435083 [cm-1] ( -0.562288 0.000000 -0.222157 0.000000 0.340132 0.000000 ) ( -0.583830 0.000000 -0.230668 0.000000 0.353162 0.000000 ) omega( 3) = 6.497150 [THz] = 216.721581 [cm-1] ( -0.141745 0.000000 0.141745 0.000000 -0.141745 0.000000 ) ( 0.559680 0.000000 -0.559680 0.000000 0.559680 0.000000 ) omega( 4) = 10.940484 [THz] = 364.935271 [cm-1] ( -0.385708 0.000000 0.385708 0.000000 0.771416 0.000000 ) ( 0.133775 0.000000 -0.133775 0.000000 -0.267551 0.000000 ) omega( 5) = 10.940484 [THz] = 364.935271 [cm-1] ( 0.668066 0.000000 0.668066 0.000000 0.000000 0.000000 ) ( -0.231706 0.000000 -0.231706 0.000000 0.000000 0.000000 ) omega( 6) = 11.550408 [THz] = 385.280129 [cm-1] ( -0.574964 0.000000 0.574964 -0.000000 -0.574964 0.000000 ) ( -0.052439 0.000000 0.052439 -0.000000 -0.052439 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.2.60000644000175000017500000000456212341332531023237 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:46:52 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.7.20000644000175000017500000001473112341332531023237 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Done Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 1, PHONON : 0.28s CPU 0.33s WALL Not diagonalizing because representation 0 is not done PHONON : 0.28s CPU 0.33s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.28s CPU 0.33s WALL This run was terminated on: 10:47:40 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.1.20000644000175000017500000002147012341332531023227 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Not done in this run Representation 2 3 modes -T_2 G_15 P_4 To be done Compute atoms: 1, PHONON : 0.19s CPU 0.22s WALL Dielectric constant in cartesian axis ( 13.742266399 -0.000000000 0.000000000 ) ( -0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( 0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( -0.00000 -0.00000 -3.23358 ) Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 4 total cpu time : 0.3 secs av.it.: 9.5 thresh= 5.485E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-12 iter # 5 total cpu time : 0.3 secs av.it.: 9.5 thresh= 1.139E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.619E-16 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.29s CPU 0.33s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 0.10s CPU 0.11s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.10s CPU 0.11s WALL ( 1 calls) solve_linter : 0.09s CPU 0.11s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.10s CPU 0.11s WALL ( 1 calls) solve_linter : 0.09s CPU 0.11s WALL ( 1 calls) solve_linter : 0.09s CPU 0.11s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.04s CPU 0.05s WALL ( 12 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 2 calls) psymdvscf : 0.05s CPU 0.05s WALL ( 2 calls) cgsolve : 0.04s CPU 0.05s WALL ( 12 calls) ch_psi : 0.03s CPU 0.05s WALL ( 128 calls) ch_psi : 0.03s CPU 0.05s WALL ( 128 calls) h_psiq : 0.03s CPU 0.04s WALL ( 128 calls) last : 0.00s CPU 0.00s WALL ( 128 calls) h_psiq : 0.03s CPU 0.04s WALL ( 128 calls) firstfft : 0.01s CPU 0.02s WALL ( 478 calls) secondfft : 0.02s CPU 0.02s WALL ( 478 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 288 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.03s CPU 0.04s WALL ( 1148 calls) davcio : 0.00s CPU 0.00s WALL ( 84 calls) write_rec : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.29s CPU 0.33s WALL This run was terminated on: 10:46:36 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.4.50000644000175000017500000002140112341332531023227 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.42s CPU 0.46s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 5 total cpu time : 0.5 secs av.it.: 7.9 thresh= 4.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.798E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.46s CPU 0.51s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.04s CPU 0.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.04s CPU 0.06s WALL ( 1 calls) solve_linter : 0.04s CPU 0.05s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.04s CPU 0.06s WALL ( 1 calls) solve_linter : 0.04s CPU 0.05s WALL ( 1 calls) solve_linter : 0.04s CPU 0.05s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.03s CPU 0.04s WALL ( 12 calls) incdrhoscf : 0.01s CPU 0.00s WALL ( 12 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.03s CPU 0.04s WALL ( 12 calls) ch_psi : 0.03s CPU 0.04s WALL ( 112 calls) ch_psi : 0.03s CPU 0.04s WALL ( 112 calls) h_psiq : 0.02s CPU 0.03s WALL ( 112 calls) last : 0.00s CPU 0.00s WALL ( 112 calls) h_psiq : 0.02s CPU 0.03s WALL ( 112 calls) firstfft : 0.01s CPU 0.01s WALL ( 388 calls) secondfft : 0.01s CPU 0.01s WALL ( 388 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 112 calls) incdrhoscf : 0.01s CPU 0.00s WALL ( 12 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 320 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.03s CPU 0.03s WALL ( 968 calls) davcio : 0.00s CPU 0.00s WALL ( 96 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 0.46s CPU 0.51s WALL This run was terminated on: 10:47: 9 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.7.20000644000175000017500000003567312341332531022477 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 80, 4) NL pseudopotentials 0.01 Mb ( 80, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 80, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/7.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 1, PHONON : 0.33s CPU 0.34s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.3 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.353E-05 iter # 2 total cpu time : 0.4 secs av.it.: 8.7 thresh= 3.678E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.597E-06 iter # 3 total cpu time : 0.4 secs av.it.: 8.3 thresh= 2.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.761E-08 iter # 4 total cpu time : 0.4 secs av.it.: 8.3 thresh= 1.327E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.751E-10 iter # 5 total cpu time : 0.4 secs av.it.: 8.0 thresh= 1.323E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.267E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.04s CPU 0.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.04s CPU 0.04s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls) cegterg : 0.03s CPU 0.03s WALL ( 6 calls) Called by *egterg: h_psi : 0.03s CPU 0.03s WALL ( 82 calls) g_psi : 0.00s CPU 0.00s WALL ( 70 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 76 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 217 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 376 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) fftw : 0.06s CPU 0.06s WALL ( 1850 calls) davcio : 0.00s CPU 0.00s WALL ( 113 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 1880 calls) PHONON : 0.41s CPU 0.43s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.09s CPU 0.09s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.09s WALL ( 1 calls) solve_linter : 0.08s CPU 0.09s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.09s WALL ( 1 calls) solve_linter : 0.08s CPU 0.09s WALL ( 1 calls) solve_linter : 0.08s CPU 0.09s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) ortho : 0.00s CPU 0.00s WALL ( 15 calls) cgsolve : 0.05s CPU 0.05s WALL ( 15 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 15 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 3 calls) cgsolve : 0.05s CPU 0.05s WALL ( 15 calls) ch_psi : 0.05s CPU 0.05s WALL ( 135 calls) ch_psi : 0.05s CPU 0.05s WALL ( 135 calls) h_psiq : 0.05s CPU 0.04s WALL ( 135 calls) last : 0.00s CPU 0.00s WALL ( 135 calls) h_psiq : 0.05s CPU 0.04s WALL ( 135 calls) firstfft : 0.02s CPU 0.02s WALL ( 489 calls) secondfft : 0.02s CPU 0.02s WALL ( 489 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 217 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 15 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 376 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) fftw : 0.06s CPU 0.06s WALL ( 1850 calls) davcio : 0.00s CPU 0.00s WALL ( 113 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.41s CPU 0.43s WALL This run was terminated on: 10:46:17 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.prep.out0000644000175000017500000000342712341332531023127 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.7.10000644000175000017500000001473112341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Done Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, PHONON : 0.29s CPU 0.33s WALL Not diagonalizing because representation 2 is not done PHONON : 0.29s CPU 0.33s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.29s CPU 0.33s WALL This run was terminated on: 10:47:39 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/matdyn.out0000644000175000017500000000152112341332531022121 0ustar mbamba Program MATDYN v.5.0.2 starts on 25Jan2013 at 10:47:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 MATDYN : 0.06s CPU 0.06s WALL This run was terminated on: 10:47:59 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.1.50000644000175000017500000000456212341332531022465 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.14s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.14s CPU 0.17s WALL This run was terminated on: 10:45:19 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.4.40000644000175000017500000004101012341332531022454 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/4.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.41s CPU 0.47s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07 iter # 3 total cpu time : 0.6 secs av.it.: 8.3 thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.606E-10 iter # 4 total cpu time : 0.7 secs av.it.: 7.9 thresh= 2.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.115E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.53 PHONON : 0.56s CPU 0.68s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.20s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.15s CPU 0.20s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 3 calls) solve_linter : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.15s CPU 0.20s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.11s CPU 0.15s WALL ( 48 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.01s WALL ( 36 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.11s CPU 0.15s WALL ( 48 calls) ch_psi : 0.10s CPU 0.14s WALL ( 423 calls) ch_psi : 0.10s CPU 0.14s WALL ( 423 calls) h_psiq : 0.09s CPU 0.13s WALL ( 423 calls) last : 0.01s CPU 0.01s WALL ( 423 calls) h_psiq : 0.09s CPU 0.13s WALL ( 423 calls) firstfft : 0.04s CPU 0.05s WALL ( 1472 calls) secondfft : 0.04s CPU 0.05s WALL ( 1472 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 751 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1222 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.16s CPU 0.21s WALL ( 6240 calls) davcio : 0.00s CPU 0.00s WALL ( 302 calls) write_rec : 0.00s CPU 0.00s WALL ( 4 calls) PHONON : 0.56s CPU 0.68s WALL This run was terminated on: 10:45:48 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.3.30000644000175000017500000001470512341332531023235 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.33s CPU 0.35s WALL Not diagonalizing because representation 0 is not done PHONON : 0.33s CPU 0.35s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.33s CPU 0.35s WALL This run was terminated on: 10:46:56 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.1.20000644000175000017500000002343212341332531022457 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Not done in this run Representation 2 3 modes -T_2 G_15 P_4 To be done Compute atoms: 1, PHONON : 0.21s CPU 0.23s WALL Electric Fields Calculation iter # 1 total cpu time : 0.3 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06 iter # 2 total cpu time : 0.4 secs av.it.: 9.3 thresh= 1.152E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08 iter # 3 total cpu time : 0.4 secs av.it.: 9.3 thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.400E-10 iter # 4 total cpu time : 0.5 secs av.it.: 9.8 thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12 iter # 5 total cpu time : 0.5 secs av.it.: 8.8 thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742266399 -0.000000000 0.000000000 ) ( -0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( 0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( -0.00000 -0.00000 -3.23358 ) Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-08 iter # 2 total cpu time : 0.6 secs av.it.: 9.8 thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.252E-10 iter # 3 total cpu time : 0.7 secs av.it.: 9.5 thresh= 1.803E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.50 PHONON : 0.58s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.22s CPU 0.27s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 0.14s CPU 0.15s WALL ( 1 calls) phqscf : 0.14s CPU 0.15s WALL ( 2 calls) solve_linter : 0.14s CPU 0.15s WALL ( 1 calls) phqscf : 0.14s CPU 0.15s WALL ( 3 calls) solve_linter : 0.14s CPU 0.15s WALL ( 2 calls) solve_linter : 0.14s CPU 0.15s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 18 calls) ortho : 0.00s CPU 0.00s WALL ( 54 calls) cgsolve : 0.18s CPU 0.22s WALL ( 54 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 24 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.07s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 18 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 0.18s CPU 0.22s WALL ( 54 calls) ch_psi : 0.16s CPU 0.21s WALL ( 611 calls) ch_psi : 0.16s CPU 0.21s WALL ( 611 calls) h_psiq : 0.15s CPU 0.19s WALL ( 611 calls) last : 0.01s CPU 0.02s WALL ( 611 calls) h_psiq : 0.15s CPU 0.19s WALL ( 611 calls) firstfft : 0.07s CPU 0.08s WALL ( 2154 calls) secondfft : 0.06s CPU 0.08s WALL ( 2154 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 611 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1236 calls) fft : 0.00s CPU 0.00s WALL ( 75 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.15s CPU 0.17s WALL ( 5124 calls) davcio : 0.00s CPU 0.00s WALL ( 254 calls) write_rec : 0.01s CPU 0.01s WALL ( 8 calls) PHONON : 0.58s CPU 0.66s WALL This run was terminated on: 10:45:15 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.6.60000644000175000017500000004537012341332531022475 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/6.6/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' To be done Compute atoms: 2, PHONON : 0.57s CPU 0.59s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-06 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.64s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.07s CPU 0.07s WALL ( 1 calls) phqscf : 0.07s CPU 0.07s WALL ( 2 calls) solve_linter : 0.07s CPU 0.07s WALL ( 1 calls) phqscf : 0.07s CPU 0.07s WALL ( 3 calls) solve_linter : 0.07s CPU 0.07s WALL ( 2 calls) solve_linter : 0.07s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.05s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.05s CPU 0.05s WALL ( 20 calls) ch_psi : 0.05s CPU 0.05s WALL ( 142 calls) ch_psi : 0.05s CPU 0.05s WALL ( 142 calls) h_psiq : 0.04s CPU 0.04s WALL ( 142 calls) last : 0.01s CPU 0.00s WALL ( 142 calls) h_psiq : 0.04s CPU 0.04s WALL ( 142 calls) firstfft : 0.02s CPU 0.02s WALL ( 478 calls) secondfft : 0.02s CPU 0.02s WALL ( 478 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 690 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 912 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.19s CPU 0.18s WALL ( 5484 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.64s CPU 0.66s WALL This run was terminated on: 10:46:14 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.1.40000644000175000017500000000456212341332531023234 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:46:39 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.4.60000644000175000017500000004101012341332531022456 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/4.6/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 To be done Compute atoms: 2, PHONON : 0.41s CPU 0.47s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.765E-06 iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06 iter # 3 total cpu time : 0.6 secs av.it.: 8.1 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.851E-10 iter # 4 total cpu time : 0.7 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.528E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.53 PHONON : 0.56s CPU 0.68s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.21s WALL ( 1 calls) phqscf : 0.15s CPU 0.21s WALL ( 2 calls) solve_linter : 0.15s CPU 0.21s WALL ( 1 calls) phqscf : 0.15s CPU 0.21s WALL ( 3 calls) solve_linter : 0.15s CPU 0.21s WALL ( 2 calls) solve_linter : 0.15s CPU 0.21s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.11s CPU 0.16s WALL ( 48 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.01s WALL ( 36 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.11s CPU 0.16s WALL ( 48 calls) ch_psi : 0.10s CPU 0.15s WALL ( 436 calls) ch_psi : 0.10s CPU 0.15s WALL ( 436 calls) h_psiq : 0.10s CPU 0.14s WALL ( 436 calls) last : 0.01s CPU 0.01s WALL ( 436 calls) h_psiq : 0.10s CPU 0.14s WALL ( 436 calls) firstfft : 0.05s CPU 0.06s WALL ( 1511 calls) secondfft : 0.03s CPU 0.06s WALL ( 1511 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 764 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 1248 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.15s CPU 0.21s WALL ( 6318 calls) davcio : 0.00s CPU 0.00s WALL ( 302 calls) write_rec : 0.00s CPU 0.00s WALL ( 4 calls) PHONON : 0.56s CPU 0.68s WALL This run was terminated on: 10:45:52 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.freq.gp0000644000175000017500000002721212341332531022305 0ustar mbamba 0.000000 -0.0000 -0.0000 0.0000 375.5151 375.5151 410.5587 0.025000 4.8370 4.8370 8.8124 375.4625 375.4625 410.5856 0.050000 9.6618 9.6618 17.6035 375.3039 375.3039 410.6651 0.075000 14.4621 14.4621 26.3487 375.0382 375.0382 410.7938 0.100000 19.2257 19.2257 35.0269 374.6631 374.6631 410.9663 0.125000 23.9403 23.9403 43.6179 374.1762 374.1762 411.1754 0.150000 28.5939 28.5939 52.1030 373.5752 373.5752 411.4122 0.175000 33.1742 33.1742 60.4653 372.8581 372.8581 411.6670 0.200000 37.6691 37.6691 68.6901 372.0243 372.0243 411.9291 0.225000 42.0665 42.0665 76.7643 371.0746 371.0746 412.1878 0.250000 46.3542 46.3542 84.6771 370.0119 370.0119 412.4324 0.275000 50.5198 50.5198 92.4193 368.8418 368.8418 412.6533 0.300000 54.5517 54.5517 99.9837 367.5726 367.5726 412.8414 0.325000 58.4377 58.4377 107.3640 366.2156 366.2156 412.9894 0.350000 62.1657 62.1657 114.5557 364.7852 364.7852 413.0913 0.375000 65.7241 65.7241 121.5549 363.2984 363.2984 413.1430 0.400000 69.1015 69.1015 128.3584 361.7751 361.7751 413.1422 0.425000 72.2871 72.2871 134.9633 360.2369 360.2369 413.0882 0.450000 75.2708 75.2708 141.3670 358.7070 358.7070 412.9820 0.475000 78.0436 78.0436 147.5667 357.2094 357.2094 412.8261 0.500000 80.5976 80.5976 153.5594 355.7675 355.7675 412.6242 0.525000 82.9267 82.9267 159.3414 354.4038 354.4038 412.3810 0.550000 85.0271 85.0271 164.9085 353.1387 353.1387 412.1018 0.575000 86.8970 86.8970 170.2556 351.9898 351.9898 411.7925 0.600000 88.5380 88.5380 175.3769 350.9709 350.9709 411.4591 0.625000 89.9543 89.9543 180.2656 350.0914 350.0914 411.1078 0.650000 91.1539 91.1539 184.9140 349.3563 349.3563 410.7445 0.675000 92.1477 92.1477 189.3134 348.7654 348.7654 410.3751 0.700000 92.9500 92.9500 193.4543 348.3141 348.3141 410.0053 0.725000 93.5778 93.5778 197.3264 347.9931 347.9931 409.6402 0.750000 94.0507 94.0507 200.9185 347.7895 347.7895 409.2850 0.775000 94.3895 94.3895 204.2191 347.6871 347.6871 408.9446 0.800000 94.6164 94.6164 207.2162 347.6677 347.6677 408.6239 0.825000 94.7533 94.7533 209.8974 347.7117 347.7117 408.3272 0.850000 94.8218 94.8218 212.2509 347.7993 347.7993 408.0592 0.875000 94.8420 94.8420 214.2652 347.9112 347.9112 407.8240 0.900000 94.8321 94.8321 215.9295 348.0297 348.0297 407.6254 0.925000 94.8074 94.8074 217.2346 348.1392 348.1392 407.4670 0.950000 94.7806 94.7806 218.1727 348.2269 348.2269 407.3516 0.975000 94.7608 94.7608 218.7379 348.2834 348.2834 407.2815 1.000000 94.7535 94.7535 218.9268 348.3029 348.3029 407.2580 1.025000 94.9081 94.9950 218.8302 348.2778 348.3254 407.0526 1.050000 95.3694 95.7124 218.5417 348.2042 348.3924 406.4390 1.075000 96.1306 96.8861 218.0649 348.0868 348.5012 405.4246 1.100000 97.1804 98.4841 217.4059 347.9333 348.6482 404.0219 1.125000 98.5025 100.4643 216.5733 347.7546 348.8283 402.2487 1.150000 100.0760 102.7762 215.5782 347.5647 349.0355 400.1279 1.175000 101.8749 105.3626 214.4342 347.3805 349.2631 397.6876 1.200000 103.8683 108.1615 213.1580 347.2217 349.5044 394.9612 1.225000 106.0200 111.1073 211.7692 347.1108 349.7524 391.9875 1.250000 108.2884 114.1321 210.2914 347.0723 350.0004 388.8099 1.275000 110.6264 117.1660 208.7519 347.1330 350.2423 385.4766 1.300000 112.9817 120.1384 207.1830 347.3211 350.4724 382.0396 1.325000 115.2962 122.9788 205.6223 347.6651 350.6858 378.5542 1.350000 117.5068 125.6174 204.1127 348.1933 350.8783 375.0775 1.375000 119.5465 127.9871 202.7025 348.9315 351.0466 371.6678 1.400000 121.3456 130.0253 201.4441 349.9010 351.1877 368.3843 1.425000 122.8356 131.6756 200.3911 351.1123 351.2996 365.2887 1.450000 123.9533 132.8908 199.5946 351.3806 352.5495 362.4584 1.475000 124.6469 133.6349 199.0974 351.4296 354.0932 360.0593 1.500000 124.8821 133.8855 198.9283 351.4460 355.0230 358.8410 1.525000 124.6469 133.6349 199.0974 351.4296 354.0932 360.0593 1.550000 123.9533 132.8908 199.5946 351.3806 352.5495 362.4584 1.575000 122.8356 131.6756 200.3911 351.1123 351.2996 365.2887 1.600000 121.3456 130.0253 201.4441 349.9010 351.1877 368.3843 1.625000 119.5465 127.9871 202.7025 348.9315 351.0466 371.6678 1.650000 117.5068 125.6174 204.1127 348.1933 350.8783 375.0775 1.675000 115.2962 122.9788 205.6223 347.6651 350.6858 378.5542 1.700000 112.9817 120.1384 207.1830 347.3211 350.4724 382.0396 1.725000 110.6264 117.1660 208.7519 347.1330 350.2423 385.4766 1.750000 108.2884 114.1321 210.2914 347.0723 350.0004 388.8099 1.775000 106.0200 111.1073 211.7692 347.1108 349.7524 391.9875 1.800000 103.8683 108.1615 213.1580 347.2217 349.5044 394.9612 1.825000 101.8749 105.3626 214.4342 347.3805 349.2631 397.6876 1.850000 100.0760 102.7762 215.5782 347.5647 349.0355 400.1279 1.875000 98.5025 100.4643 216.5733 347.7546 348.8283 402.2487 1.900000 97.1804 98.4841 217.4059 347.9333 348.6482 404.0219 1.925000 96.1306 96.8861 218.0649 348.0868 348.5012 405.4246 1.950000 95.3694 95.7124 218.5417 348.2042 348.3924 406.4390 1.975000 94.9081 94.9950 218.8302 348.2778 348.3254 407.0526 2.000000 94.7535 94.7535 218.9268 348.3029 348.3029 407.2580 2.035355 94.7695 95.5244 218.7340 348.2833 348.3171 406.8486 2.070711 94.8152 97.7627 218.1634 348.2209 348.3606 405.6421 2.106066 94.8851 101.2621 217.2371 348.1051 348.4358 403.7022 2.141421 94.9698 105.7266 215.9915 347.9205 348.5464 401.1327 2.176777 95.0569 110.8172 214.4758 347.6496 348.6970 398.0726 2.212132 95.1313 116.1897 212.7507 347.2770 348.8930 394.6896 2.247487 95.1759 121.5174 210.8860 346.7954 349.1398 391.1693 2.282843 95.1720 126.5056 208.9564 346.2131 349.4429 387.7014 2.318198 95.0995 130.9010 207.0341 345.5617 349.8068 384.4620 2.353553 94.9374 134.5043 205.1767 344.9042 350.2353 381.5951 2.388909 94.6641 137.1841 203.4120 344.3362 350.7314 379.1981 2.424264 94.2573 138.8895 201.7235 343.9782 351.2963 377.3159 2.459619 93.6950 139.6513 200.0468 343.9587 351.9306 375.9469 2.494975 92.9551 139.5655 198.2817 344.3922 352.6336 375.0552 2.530330 92.0166 138.7628 196.3147 345.3596 353.4035 374.5861 2.565685 90.8597 137.3745 194.0448 346.8956 354.2375 374.4797 2.601041 89.4665 135.5075 191.3984 348.9832 355.1322 374.6822 2.636396 87.8220 133.2316 188.3337 351.5503 356.0831 375.1586 2.671751 85.9143 130.5795 184.8355 354.4662 357.0855 375.9068 2.707107 83.7352 127.5536 180.9059 357.5357 358.1338 376.9747 2.742462 81.2810 124.1374 176.5550 359.2219 360.5006 378.4688 2.777817 78.5521 120.3057 171.7922 360.3433 363.0795 380.5226 2.813173 75.5536 116.0350 166.6205 361.4907 365.0749 383.1977 2.848528 72.2947 111.3099 161.0330 362.6564 366.4690 386.3928 2.883883 68.7887 106.1274 155.0119 363.8320 367.3895 389.8817 2.919239 65.0521 100.4992 148.5290 365.0085 368.0031 393.4215 2.954594 61.1045 94.4514 141.5489 366.1763 368.4535 396.8143 2.989949 56.9672 88.0233 134.0324 367.3250 368.8482 399.9186 3.025305 52.6632 81.2650 125.9414 368.4437 369.2624 402.6428 3.060660 48.2155 74.2342 117.2436 369.5209 369.7434 404.9368 3.096016 43.6471 66.9924 107.9171 370.3143 370.5447 406.7853 3.131371 38.9798 59.6013 97.9539 370.9764 371.5030 408.2018 3.166726 34.2338 52.1190 87.3627 371.7124 372.3837 409.2236 3.202082 29.4271 44.5955 76.1700 372.4899 373.1753 409.9051 3.237437 24.5750 37.0718 64.4205 373.2661 373.8665 410.3126 3.272792 19.6905 29.5760 52.1764 373.9925 374.4472 410.5171 3.308148 14.7836 22.1236 39.5157 374.6201 374.9087 410.5887 3.343503 9.8623 14.7171 26.5300 375.1046 375.2438 410.5897 3.378858 4.9317 7.3481 13.3211 375.4105 375.4470 410.5692 3.414214 -0.0000 0.0000 0.0000 375.5151 375.5151 410.5587 3.435864 3.4544 3.4544 8.5473 375.4850 375.4850 410.5576 3.457515 6.9011 6.9011 17.0768 375.3946 375.3946 410.5537 3.479165 10.3365 10.3365 25.5724 375.2449 375.2449 410.5453 3.500816 13.7517 13.7517 34.0164 375.0370 375.0370 410.5295 3.522467 17.1398 17.1398 42.3924 374.7728 374.7728 410.5025 3.544117 20.4932 20.4932 50.6844 374.4545 374.4545 410.4595 3.565768 23.8039 23.8039 58.8773 374.0852 374.0852 410.3950 3.587419 27.0634 27.0634 66.9565 373.6682 373.6682 410.3028 3.609069 30.2625 30.2625 74.9085 373.2080 373.2080 410.1765 3.630720 33.3917 33.3917 82.7208 372.7092 372.7092 410.0093 3.652371 36.4407 36.4407 90.3818 372.1774 372.1774 409.7942 3.674021 39.3992 39.3992 97.8813 371.6186 371.6186 409.5246 3.695672 42.2562 42.2562 105.2097 371.0395 371.0395 409.1941 3.717322 45.0008 45.0008 112.3591 370.4472 370.4472 408.7969 3.738973 47.6221 47.6221 119.3222 369.8494 369.8494 408.3277 3.760624 50.1094 50.1094 126.0931 369.2537 369.2537 407.7824 3.782274 52.4524 52.4524 132.6663 368.6681 368.6681 407.1577 3.803925 54.6416 54.6416 139.0376 368.1003 368.1003 406.4514 3.825576 56.6685 56.6685 145.2029 367.5579 367.5579 405.6628 3.847226 58.5259 58.5259 151.1588 367.0478 367.0478 404.7925 3.868877 60.2079 60.2079 156.9021 366.5763 366.5763 403.8427 3.890528 61.7108 61.7108 162.4294 366.1489 366.1489 402.8172 3.912178 63.0327 63.0327 167.7371 365.7697 365.7697 401.7215 3.933829 64.1742 64.1742 172.8211 365.4418 365.4418 400.5629 3.955479 65.1385 65.1385 177.6765 365.1667 365.1667 399.3505 3.977130 65.9311 65.9311 182.2977 364.9446 364.9446 398.0952 3.998781 66.5604 66.5604 186.6775 364.7742 364.7742 396.8099 4.020431 67.0374 67.0374 190.8080 364.6529 364.6529 395.5089 4.042082 67.3757 67.3757 194.6794 364.5764 364.5764 394.2084 4.063733 67.5910 67.5910 198.2812 364.5398 364.5398 392.9260 4.085383 67.7008 67.7008 201.6010 364.5368 364.5368 391.6806 4.107034 67.7245 67.7245 204.6258 364.5607 364.5607 390.4919 4.128685 67.6818 67.6818 207.3414 364.6043 364.6043 389.3801 4.150335 67.5932 67.5932 209.7335 364.6604 364.6604 388.3653 4.171986 67.4782 67.4782 211.7878 364.7218 364.7218 387.4671 4.193636 67.3553 67.3553 213.4905 364.7821 364.7821 386.7038 4.215287 67.2411 67.2411 214.8292 364.8355 364.8355 386.0917 4.236938 67.1491 67.1491 215.7936 364.8772 364.8772 385.6441 4.258588 67.0897 67.0897 216.3755 364.9037 364.9037 385.3713 4.280239 67.0691 67.0691 216.5700 364.9127 364.9127 385.2797 PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.2.10000644000175000017500000002153312341332531023227 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.39s CPU 0.44s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 6 total cpu time : 0.5 secs av.it.: 6.9 thresh= 8.007E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.614E-10 iter # 7 total cpu time : 0.5 secs av.it.: 7.2 thresh= 2.148E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.659E-11 iter # 8 total cpu time : 0.6 secs av.it.: 7.2 thresh= 6.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.527E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.48s CPU 0.57s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.09s CPU 0.13s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.13s WALL ( 1 calls) solve_linter : 0.09s CPU 0.13s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.13s WALL ( 1 calls) solve_linter : 0.09s CPU 0.13s WALL ( 1 calls) solve_linter : 0.09s CPU 0.13s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.06s CPU 0.09s WALL ( 30 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 3 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 3 calls) cgsolve : 0.06s CPU 0.09s WALL ( 30 calls) ch_psi : 0.06s CPU 0.09s WALL ( 250 calls) ch_psi : 0.06s CPU 0.09s WALL ( 250 calls) h_psiq : 0.06s CPU 0.08s WALL ( 250 calls) last : 0.00s CPU 0.01s WALL ( 250 calls) h_psiq : 0.06s CPU 0.08s WALL ( 250 calls) firstfft : 0.02s CPU 0.03s WALL ( 893 calls) secondfft : 0.02s CPU 0.03s WALL ( 893 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 250 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 580 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.06s CPU 0.07s WALL ( 2266 calls) davcio : 0.00s CPU 0.00s WALL ( 204 calls) write_rec : 0.01s CPU 0.01s WALL ( 4 calls) PHONON : 0.48s CPU 0.57s WALL This run was terminated on: 10:46:44 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.4.60000644000175000017500000002140112341332531023230 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 To be done Compute atoms: 2, PHONON : 0.40s CPU 0.45s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 5 total cpu time : 0.5 secs av.it.: 8.2 thresh= 3.908E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.660E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.44s CPU 0.51s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.04s CPU 0.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.04s CPU 0.06s WALL ( 1 calls) solve_linter : 0.04s CPU 0.05s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.04s CPU 0.06s WALL ( 1 calls) solve_linter : 0.04s CPU 0.05s WALL ( 1 calls) solve_linter : 0.04s CPU 0.05s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.03s CPU 0.04s WALL ( 12 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.03s CPU 0.04s WALL ( 12 calls) ch_psi : 0.03s CPU 0.04s WALL ( 115 calls) ch_psi : 0.03s CPU 0.04s WALL ( 115 calls) h_psiq : 0.02s CPU 0.04s WALL ( 115 calls) last : 0.00s CPU 0.00s WALL ( 115 calls) h_psiq : 0.02s CPU 0.04s WALL ( 115 calls) firstfft : 0.01s CPU 0.02s WALL ( 414 calls) secondfft : 0.01s CPU 0.01s WALL ( 414 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 115 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 326 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.02s CPU 0.03s WALL ( 1020 calls) davcio : 0.00s CPU 0.00s WALL ( 96 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 0.44s CPU 0.51s WALL This run was terminated on: 10:47:11 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.3.10000644000175000017500000003447112341332531022465 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/3.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.34s CPU 0.37s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.570E-04 iter # 2 total cpu time : 0.4 secs av.it.: 8.2 thresh= 1.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-03 iter # 3 total cpu time : 0.4 secs av.it.: 7.4 thresh= 3.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.287E-08 iter # 4 total cpu time : 0.5 secs av.it.: 8.0 thresh= 2.299E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.135E-09 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.42s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.08s CPU 0.29s WALL ( 1 calls) phqscf : 0.08s CPU 0.29s WALL ( 2 calls) solve_linter : 0.08s CPU 0.29s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.08s CPU 0.29s WALL ( 3 calls) solve_linter : 0.08s CPU 0.29s WALL ( 2 calls) solve_linter : 0.08s CPU 0.29s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.05s CPU 0.06s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) vpsifft : 0.00s CPU 0.00s WALL ( 15 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 5 calls) cgsolve : 0.05s CPU 0.06s WALL ( 20 calls) ch_psi : 0.04s CPU 0.06s WALL ( 172 calls) ch_psi : 0.04s CPU 0.06s WALL ( 172 calls) h_psiq : 0.04s CPU 0.06s WALL ( 172 calls) last : 0.00s CPU 0.00s WALL ( 172 calls) h_psiq : 0.04s CPU 0.06s WALL ( 172 calls) firstfft : 0.02s CPU 0.02s WALL ( 624 calls) secondfft : 0.02s CPU 0.02s WALL ( 624 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 308 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 530 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 5 calls) fftw : 0.07s CPU 0.09s WALL ( 2624 calls) davcio : 0.00s CPU 0.00s WALL ( 146 calls) write_rec : 0.00s CPU 0.20s WALL ( 4 calls) PHONON : 0.42s CPU 0.66s WALL This run was terminated on: 10:45:33 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.8.60000644000175000017500000004142512341332531022474 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/8.6/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 To be done Compute atoms: 1, PHONON : 0.37s CPU 0.41s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-06 iter # 2 total cpu time : 0.5 secs av.it.: 8.8 thresh= 2.991E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.129E-06 iter # 3 total cpu time : 0.5 secs av.it.: 8.3 thresh= 2.476E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.909E-09 iter # 4 total cpu time : 0.6 secs av.it.: 8.3 thresh= 8.312E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.007E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.0 thresh= 8.948E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.121E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.08s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 72 calls) cegterg : 0.07s CPU 0.08s WALL ( 16 calls) Called by *egterg: h_psi : 0.05s CPU 0.07s WALL ( 220 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 582 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1008 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.13s CPU 0.16s WALL ( 4906 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) Parallel routines fft_scatter : 0.03s CPU 0.04s WALL ( 4941 calls) PHONON : 0.51s CPU 0.59s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.14s CPU 0.18s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.18s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.18s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.10s CPU 0.13s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.10s CPU 0.13s WALL ( 40 calls) ch_psi : 0.09s CPU 0.13s WALL ( 362 calls) ch_psi : 0.09s CPU 0.13s WALL ( 362 calls) h_psiq : 0.09s CPU 0.11s WALL ( 362 calls) last : 0.01s CPU 0.01s WALL ( 362 calls) h_psiq : 0.09s CPU 0.11s WALL ( 362 calls) firstfft : 0.04s CPU 0.05s WALL ( 1293 calls) secondfft : 0.03s CPU 0.05s WALL ( 1293 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 582 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1008 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.13s CPU 0.16s WALL ( 4906 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.51s CPU 0.59s WALL This run was terminated on: 10:46:33 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dispersions.ps0000644000175000017500000007227112341332531023733 0ustar mbamba%!PS-Adobe-2.0 %%Title: alas.dispersions.ps %%Creator: gnuplot 4.4 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{stroke [] 0 setdash hpt 0 360 arc Opaque stroke} def /BoxFill {gsave Rec 1 setgray fill grestore} def /Density { /Fillden exch def currentrgbcolor /ColB exch def /ColG exch def /ColR exch def /ColR ColR Fillden mul Fillden sub 1 add def /ColG ColG Fillden mul Fillden sub 1 add def /ColB ColB Fillden mul Fillden sub 1 add def ColR ColG ColB setrgbcolor} def /BoxColFill {gsave Rec PolyFill} def /PolyFill {gsave Density fill grestore grestore} def /h {rlineto rlineto rlineto gsave closepath fill grestore} bind def % % PostScript Level 1 Pattern Fill routine for rectangles % Usage: x y w h s a XX PatternFill % x,y = lower left corner of box to be filled % w,h = width and height of box % a = angle in degrees between lines and x-axis % XX = 0/1 for no/yes cross-hatch % /PatternFill {gsave /PFa [ 9 2 roll ] def PFa 0 get PFa 2 get 2 div add PFa 1 get PFa 3 get 2 div add translate PFa 2 get -2 div PFa 3 get -2 div PFa 2 get PFa 3 get Rec gsave 1 setgray fill grestore clip currentlinewidth 0.5 mul setlinewidth /PFs PFa 2 get dup mul PFa 3 get dup mul add sqrt def 0 0 M PFa 5 get rotate PFs -2 div dup translate 0 1 PFs PFa 4 get div 1 add floor cvi {PFa 4 get mul 0 M 0 PFs V} for 0 PFa 6 get ne { 0 1 PFs PFa 4 get div 1 add floor cvi {PFa 4 get mul 0 2 1 roll M PFs 0 V} for } if stroke grestore} def % /languagelevel where {pop languagelevel} {1} ifelse 2 lt {/InterpretLevel1 true def} {/InterpretLevel1 Level1 def} ifelse % % PostScript level 2 pattern fill definitions % /Level2PatternFill { /Tile8x8 {/PaintType 2 /PatternType 1 /TilingType 1 /BBox [0 0 8 8] /XStep 8 /YStep 8} bind def /KeepColor {currentrgbcolor [/Pattern /DeviceRGB] setcolorspace} bind def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke} >> matrix makepattern /Pat1 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 8 8 L 0 8 M 8 0 L stroke 0 4 M 4 8 L 8 4 L 4 0 L 0 4 L stroke} >> matrix makepattern /Pat2 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 0 M 0 8 L 8 8 L 8 0 L 0 0 L fill} >> matrix makepattern /Pat3 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 8 M 8 -4 L 0 12 M 12 0 L stroke} >> matrix makepattern /Pat4 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -4 0 M 8 12 L 0 -4 M 12 8 L stroke} >> matrix makepattern /Pat5 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 8 M 4 -4 L 0 12 M 8 -4 L 4 12 M 10 0 L stroke} >> matrix makepattern /Pat6 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop -2 0 M 4 12 L 0 -4 M 8 12 L 4 -4 M 10 8 L stroke} >> matrix makepattern /Pat7 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 8 -2 M -4 4 L 12 0 M -4 8 L 12 4 M 0 10 L stroke} >> matrix makepattern /Pat8 exch def << Tile8x8 /PaintProc {0.5 setlinewidth pop 0 -2 M 12 4 L -4 0 M 12 8 L -4 4 M 8 10 L stroke} >> matrix makepattern /Pat9 exch def /Pattern1 {PatternBgnd KeepColor Pat1 setpattern} bind def /Pattern2 {PatternBgnd KeepColor Pat2 setpattern} bind def /Pattern3 {PatternBgnd KeepColor Pat3 setpattern} bind def /Pattern4 {PatternBgnd KeepColor Landscape {Pat5} {Pat4} ifelse setpattern} bind def /Pattern5 {PatternBgnd KeepColor Landscape {Pat4} {Pat5} ifelse setpattern} bind def /Pattern6 {PatternBgnd KeepColor Landscape {Pat9} {Pat6} ifelse setpattern} bind def /Pattern7 {PatternBgnd KeepColor Landscape {Pat8} {Pat7} ifelse setpattern} bind def } def % % %End of PostScript Level 2 code % /PatternBgnd { TransparentPatterns {} {gsave 1 setgray fill grestore} ifelse } def % % Substitute for Level 2 pattern fill codes with % grayscale if Level 2 support is not selected. % /Level1PatternFill { /Pattern1 {0.250 Density} bind def /Pattern2 {0.500 Density} bind def /Pattern3 {0.750 Density} bind def /Pattern4 {0.125 Density} bind def /Pattern5 {0.375 Density} bind def /Pattern6 {0.625 Density} bind def /Pattern7 {0.875 Density} bind def } def % % Now test for support of Level 2 code % Level1 {Level1PatternFill} {Level2PatternFill} ifelse % /Symbol-Oblique /Symbol findfont [1 0 .167 1 0 0] makefont dup length dict begin {1 index /FID eq {pop pop} {def} ifelse} forall currentdict end definefont pop % % Encoding for ISO-8859-15 (also called Latin9) % /reencodeISO15 { dup dup findfont dup length dict begin { 1 index /FID ne { def }{ pop pop } ifelse } forall currentdict /CharStrings known { CharStrings /Idieresis known { /Encoding ISOLatin15Encoding def } if } if currentdict end definefont } def /ISOLatin15Encoding [ /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /space/exclam/quotedbl/numbersign/dollar/percent/ampersand/quoteright /parenleft/parenright/asterisk/plus/comma/minus/period/slash /zero/one/two/three/four/five/six/seven/eight/nine/colon/semicolon /less/equal/greater/question/at/A/B/C/D/E/F/G/H/I/J/K/L/M/N /O/P/Q/R/S/T/U/V/W/X/Y/Z/bracketleft/backslash/bracketright /asciicircum/underscore/quoteleft/a/b/c/d/e/f/g/h/i/j/k/l/m /n/o/p/q/r/s/t/u/v/w/x/y/z/braceleft/bar/braceright/asciitilde /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef/.notdef /.notdef/dotlessi/grave/acute/circumflex/tilde/macron/breve /dotaccent/dieresis/.notdef/ring/cedilla/.notdef/hungarumlaut /ogonek/caron/space/exclamdown/cent/sterling/Euro/yen/Scaron /section/scaron/copyright/ordfeminine/guillemotleft/logicalnot /hyphen/registered/macron/degree/plusminus/twosuperior/threesuperior /Zcaron/mu/paragraph/periodcentered/zcaron/onesuperior/ordmasculine /guillemotright/OE/oe/Ydieresis/questiondown /Agrave/Aacute/Acircumflex/Atilde/Adieresis/Aring/AE/Ccedilla /Egrave/Eacute/Ecircumflex/Edieresis/Igrave/Iacute/Icircumflex /Idieresis/Eth/Ntilde/Ograve/Oacute/Ocircumflex/Otilde/Odieresis /multiply/Oslash/Ugrave/Uacute/Ucircumflex/Udieresis/Yacute /Thorn/germandbls/agrave/aacute/acircumflex/atilde/adieresis /aring/ae/ccedilla/egrave/eacute/ecircumflex/edieresis/igrave /iacute/icircumflex/idieresis/eth/ntilde/ograve/oacute/ocircumflex /otilde/odieresis/divide/oslash/ugrave/uacute/ucircumflex/udieresis /yacute/thorn/ydieresis ] def /MFshow { { dup 5 get 3 ge { 5 get 3 eq {gsave} {grestore} ifelse } {dup dup 0 get findfont exch 1 get scalefont setfont [ currentpoint ] exch dup 2 get 0 exch R dup 5 get 2 ne {dup dup 6 get exch 4 get {Gshow} {stringwidth pop 0 R} ifelse }if dup 5 get 0 eq {dup 3 get {2 get neg 0 exch R pop} {pop aload pop M} ifelse} {dup 5 get 1 eq {dup 2 get exch dup 3 get exch 6 get stringwidth pop -2 div dup 0 R} {dup 6 get stringwidth pop -2 div 0 R 6 get show 2 index {aload pop M neg 3 -1 roll neg R pop pop} {pop pop pop pop aload pop M} ifelse }ifelse }ifelse } ifelse } forall} def /Gswidth {dup type /stringtype eq {stringwidth} {pop (n) stringwidth} ifelse} def /MFwidth {0 exch { dup 5 get 3 ge { 5 get 3 eq { 0 } { pop } ifelse } {dup 3 get{dup dup 0 get findfont exch 1 get scalefont setfont 6 get Gswidth pop add} {pop} ifelse} ifelse} forall} def /MLshow { currentpoint stroke M 0 exch R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /MRshow { currentpoint stroke M exch dup MFwidth neg 3 -1 roll R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /MCshow { currentpoint stroke M exch dup MFwidth -2 div 3 -1 roll R Blacktext {gsave 0 setgray MFshow grestore} {MFshow} ifelse } bind def /XYsave { [( ) 1 2 true false 3 ()] } bind def /XYrestore { [( ) 1 2 true false 4 ()] } bind def /Helvetica reencodeISO15 def end %%EndProlog %%Page: 1 1 gnudict begin gsave doclip 50 50 translate 0.100 0.100 scale 90 rotate 0 -5040 translate 0 setgray newpath (Helvetica) findfont 200 scalefont setfont 1.000 UL LTb 1100 240 M 63 0 V 5736 0 R -63 0 V stroke 980 240 M [ [(Helvetica) 200.0 0.0 true true 0 ( 0)] ] -66.7 MRshow 1.000 UL LTb 1100 747 M 63 0 V 5736 0 R -63 0 V stroke 980 747 M [ [(Helvetica) 200.0 0.0 true true 0 ( 50)] ] -66.7 MRshow 1.000 UL LTb 1100 1253 M 63 0 V 5736 0 R -63 0 V stroke 980 1253 M [ [(Helvetica) 200.0 0.0 true true 0 ( 100)] ] -66.7 MRshow 1.000 UL LTb 1100 1760 M 63 0 V 5736 0 R -63 0 V stroke 980 1760 M [ [(Helvetica) 200.0 0.0 true true 0 ( 150)] ] -66.7 MRshow 1.000 UL LTb 1100 2266 M 63 0 V 5736 0 R -63 0 V stroke 980 2266 M [ [(Helvetica) 200.0 0.0 true true 0 ( 200)] ] -66.7 MRshow 1.000 UL LTb 1100 2773 M 63 0 V 5736 0 R -63 0 V stroke 980 2773 M [ [(Helvetica) 200.0 0.0 true true 0 ( 250)] ] -66.7 MRshow 1.000 UL LTb 1100 3279 M 63 0 V 5736 0 R -63 0 V stroke 980 3279 M [ [(Helvetica) 200.0 0.0 true true 0 ( 300)] ] -66.7 MRshow 1.000 UL LTb 1100 3786 M 63 0 V 5736 0 R -63 0 V stroke 980 3786 M [ [(Helvetica) 200.0 0.0 true true 0 ( 350)] ] -66.7 MRshow 1.000 UL LTb 1100 4292 M 63 0 V 5736 0 R -63 0 V stroke 980 4292 M [ [(Helvetica) 200.0 0.0 true true 0 ( 400)] ] -66.7 MRshow 1.000 UL LTb 1100 4799 M 63 0 V 5736 0 R -63 0 V stroke 980 4799 M [ [(Helvetica) 200.0 0.0 true true 0 ( 450)] ] -66.7 MRshow 1.000 UL LTb 1.000 UL LTb 1100 4799 N 0 -4559 V 5799 0 V 0 4559 V -5799 0 V Z stroke LCb setrgbcolor 280 2519 M currentpoint gsave translate -270 rotate 0 0 moveto [ [(Helvetica) 200.0 0.0 true true 0 (frequency \(cm)] [(Helvetica) 160.0 100.0 true true 0 (-1)] [(Helvetica) 200.0 0.0 true true 0 (\))] ] -86.7 MCshow grestore LTb 1.000 UP 1032 88 M [ /Symbol reencodeISO15 def [(Symbol) 200.0 0.0 true true 0 (G)] ] -66.7 MLshow 2387 88 M [ [(Helvetica) 200.0 0.0 true true 0 (X)] ] -66.7 MLshow 3065 88 M [ [(Helvetica) 200.0 0.0 true true 0 (W)] ] -66.7 MLshow 3742 88 M [ [(Helvetica) 200.0 0.0 true true 0 (X)] ] -66.7 MLshow 5666 88 M [ [(Symbol) 200.0 0.0 true true 0 (G)] ] -66.7 MLshow 6776 88 M [ [(Helvetica) 200.0 0.0 true true 0 (L)] ] -66.7 MLshow 2.000 UL LTb 2455 240 M 0 4559 V 3810 240 M 0 4559 V 3132 240 M 0 4559 V 5726 240 M 0 4559 V stroke 1.000 UL LTb % Begin plot #1 3.000 UL LT0 /Helvetica findfont 200 scalefont setfont 1100 240 M 34 49 V 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57 V 34 54 V 34 52 V 34 49 V 34 47 V 34 45 V 33 42 V 34 39 V 34 37 V 34 33 V 34 30 V 34 27 V 34 24 V 33 21 V 34 17 V 34 13 V 34 9 V 34 6 V 34 2 V 34 -1 V 34 -3 V 33 -5 V 34 -6 V 34 -9 V 34 -10 V 34 -12 V 34 -12 V 34 -15 V 34 -15 V 33 -15 V 34 -16 V 34 -16 V 34 -15 V 34 -14 V 34 -13 V 34 -11 V 34 -8 V 33 -5 V 34 -2 V 34 2 V 34 5 V 34 8 V 34 11 V 34 13 V 33 14 V 34 15 V 34 16 V 34 16 V 34 15 V 34 15 V 34 15 V 34 12 V 33 12 V 34 10 V 34 9 V 34 6 V 34 5 V 34 3 V 34 1 V 48 -2 V 47 -6 V 48 -9 V 48 -13 V 48 -15 V 48 -18 V 48 -18 V 48 -20 V 48 -20 V 48 -18 V 48 -18 V 48 -17 V 47 -17 V 48 -18 V 48 -20 V 48 -23 V stroke 4576 2206 M 48 -27 V 48 -31 V 48 -35 V 48 -40 V 48 -44 V 47 -49 V 48 -52 V 48 -57 V 48 -61 V 48 -65 V 48 -71 V 48 -76 V 48 -82 V 48 -88 V 48 -95 V 48 -101 V 47 -107 V 48 -113 V 48 -119 V 48 -124 V 48 -129 V 48 -131 V 48 -134 V 48 -135 V 29 87 V 29 86 V 30 86 V 29 86 V 29 84 V 30 84 V 29 83 V 29 82 V 30 81 V 29 79 V 29 78 V 30 76 V 29 74 V 29 72 V 30 71 V 29 68 V 29 67 V 30 65 V 29 62 V 29 60 V 30 59 V 29 56 V 29 53 V 30 52 V 29 49 V 29 47 V 30 44 V 29 42 V 29 39 V 30 37 V 29 33 V 29 31 V 30 28 V 29 24 V 29 21 V 30 17 V 29 13 V 29 10 V 30 6 V 29 2 V 0 1503 V -29 0 V -30 0 V -29 -1 V -29 0 V -30 -1 V -29 -1 V -29 0 V -30 -1 V -29 0 V -29 0 V -30 1 V -29 0 V -29 2 V -30 1 V -29 3 V -29 2 V -30 4 V -29 3 V -29 5 V -30 5 V -29 5 V -29 5 V -30 6 V -29 6 V -29 6 V -30 6 V -29 6 V -29 6 V -30 6 V -29 5 V -29 5 V -30 5 V -29 4 V -29 4 V -30 3 V -29 3 V -29 2 V -30 1 V -29 1 V stroke 5755 4044 M -29 0 V -48 -1 V -48 -3 V -48 -5 V -48 -6 V -48 -7 V -48 -8 V -48 -8 V -47 -8 V -48 -6 V -48 -8 V -48 -11 V -48 -12 V -48 -11 V -48 -12 V -48 -12 V -48 -12 V -48 -12 V -48 -11 V -47 -12 V -48 -17 V -48 -31 V -48 -29 V -48 -26 V -48 -22 V -48 -15 V -48 -10 V -48 -4 V -47 0 V -48 4 V -48 5 V -48 7 V -48 7 V -48 5 V -48 5 V -48 4 V -48 3 V -48 2 V -48 1 V -47 0 V -48 1 V -34 -1 V -34 0 V -34 -1 V -34 -2 V -34 -2 V -34 -2 V -33 -2 V -34 -1 V -34 -1 V -34 -1 V -34 1 V -34 2 V -34 3 V -34 6 V -33 7 V -34 10 V -34 12 V -34 3 V -34 0 V -34 1 V -34 -1 V -33 0 V -34 -3 V -34 -12 V -34 -10 V -34 -7 V -34 -6 V -34 -3 V -34 -2 V -33 -1 V -34 1 V -34 1 V -34 1 V -34 2 V -34 2 V -34 2 V -34 2 V -33 1 V -34 0 V -34 1 V -34 -1 V -34 0 V -34 -1 V -34 -1 V -34 -1 V -33 -1 V -34 -1 V -34 -1 V -34 0 V -34 1 V -34 3 V -34 3 V -33 4 V -34 6 V -34 8 V -34 9 V -34 10 V -34 12 V -34 13 V -34 13 V -33 15 V -34 15 V -34 16 V stroke 1676 3890 M -34 15 V -34 16 V -34 15 V -34 14 V -34 14 V -33 13 V -34 12 V -34 10 V -34 10 V -34 8 V -34 8 V -34 6 V -34 5 V -33 4 V -34 2 V -34 2 V -34 0 V 34 0 V 34 -2 V 34 -2 V 33 -4 V 34 -5 V 34 -6 V 34 -8 V 34 -8 V 34 -10 V 34 -10 V 34 -12 V 33 -13 V 34 -14 V 34 -14 V 34 -15 V 34 -16 V 34 -15 V 34 -16 V 34 -15 V 33 -15 V 34 -13 V 34 -13 V 34 -12 V 34 -10 V 34 -9 V 34 -8 V 34 -6 V 33 -4 V 34 -3 V 34 -3 V 34 -1 V 34 0 V 34 1 V 34 1 V 33 1 V 34 1 V 34 1 V 34 1 V 34 0 V 34 1 V 34 0 V 34 1 V 33 1 V 34 1 V 34 2 V 34 2 V 34 2 V 34 3 V 34 2 V 34 3 V 33 2 V 34 3 V 34 2 V 34 2 V 34 1 V 34 2 V 34 1 V 34 13 V 33 15 V 34 10 V 34 -10 V 34 -15 V 34 -13 V 34 -1 V 34 -2 V 33 -1 V 34 -2 V 34 -2 V 34 -3 V 34 -2 V 34 -3 V 34 -2 V 34 -3 V 33 -2 V 34 -2 V 34 -2 V 34 -1 V 34 -1 V 34 -1 V 34 0 V 48 0 V 47 0 V 48 1 V 48 1 V 48 2 V 48 2 V 48 2 V stroke 4145 3777 M 48 3 V 48 4 V 48 4 V 48 5 V 48 6 V 47 6 V 48 8 V 48 7 V 48 9 V 48 9 V 48 10 V 48 10 V 48 10 V 48 24 V 47 26 V 48 21 V 48 14 V 48 9 V 48 6 V 48 5 V 48 4 V 48 4 V 48 5 V 48 8 V 48 10 V 47 9 V 48 8 V 48 7 V 48 6 V 48 4 V 48 4 V 48 2 V 48 0 V 29 0 V 29 -1 V 30 -1 V 29 -2 V 29 -3 V 30 -3 V 29 -4 V 29 -4 V 30 -5 V 29 -5 V 29 -5 V 30 -6 V 29 -6 V 29 -6 V 30 -6 V 29 -6 V 29 -6 V 30 -6 V 29 -5 V 29 -5 V 30 -5 V 29 -5 V 29 -3 V 30 -4 V 29 -2 V 29 -3 V 30 -1 V 29 -2 V 29 0 V 30 -1 V 29 0 V 29 0 V 30 1 V 29 0 V 29 1 V 30 1 V 29 0 V 29 1 V 30 0 V 29 0 V 0 206 V -29 1 V -30 3 V -29 5 V -29 6 V -30 7 V -29 10 V -29 10 V -30 11 V -29 12 V -29 13 V -30 13 V -29 13 V -29 13 V -30 13 V -29 13 V -29 12 V -30 12 V -29 11 V -29 10 V -30 10 V -29 9 V -29 8 V -30 7 V -29 6 V -29 6 V -30 5 V -29 4 V -29 3 V -30 3 V -29 2 V stroke 6019 4394 M -29 2 V -30 1 V -29 1 V -29 0 V -30 1 V -29 0 V -29 0 V -30 0 V -29 0 V -29 0 V -48 1 V -48 0 V -48 0 V -48 -1 V -48 -2 V -48 -4 V -48 -7 V -47 -10 V -48 -15 V -48 -19 V -48 -23 V -48 -27 V -48 -32 V -48 -34 V -48 -36 V -48 -35 V -48 -33 V -48 -27 V -47 -21 V -48 -15 V -48 -11 V -48 -7 V -48 -5 V -48 -2 V -48 1 V -48 5 V -48 9 V -47 14 V -48 19 V -48 24 V -48 29 V -48 33 V -48 35 V -48 36 V -48 34 V -48 31 V -48 26 V -48 20 V -47 12 V -48 4 V -34 -2 V -34 -6 V -34 -11 V -34 -14 V -34 -18 V -34 -21 V -33 -25 V -34 -28 V -34 -30 V -34 -32 V -34 -34 V -34 -35 V -34 -35 V -34 -35 V -33 -35 V -34 -33 V -34 -31 V -34 -29 V -34 -24 V -34 -13 V -34 13 V -33 24 V -34 29 V -34 31 V -34 33 V -34 35 V -34 35 V -34 35 V -34 35 V -33 34 V -34 32 V -34 30 V -34 28 V -34 25 V -34 21 V -34 18 V -34 14 V -33 11 V -34 6 V -34 2 V -34 0 V -34 1 V -34 1 V -34 2 V -34 2 V -33 2 V -34 3 V -34 3 V -34 3 V -34 4 V -34 3 V -34 4 V -33 4 V -34 3 V stroke 1981 4401 M -34 4 V -34 4 V -34 3 V -34 3 V -34 3 V -34 2 V -33 2 V -34 2 V -34 1 V -34 1 V -34 0 V -34 -1 V -34 -1 V -34 -1 V -33 -2 V -34 -3 V -34 -2 V -34 -3 V -34 -2 V -34 -3 V -34 -2 V -34 -2 V -33 -2 V -34 -2 V -34 0 V -34 -1 V % End plot #1 stroke 1.000 UL LTb 1100 4799 N 0 -4559 V 5799 0 V 0 4559 V -5799 0 V Z stroke 1.000 UP 1.000 UL LTb stroke grestore end showpage %%Trailer %%DocumentFonts: Symbol Helvetica %%Pages: 1 PHonon/examples/GRID_recover_example/reference/alas.ph.out.6.20000644000175000017500000004537012341332531022471 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/6.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.52s CPU 0.59s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-05 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.57s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 3 calls) solve_linter : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) ch_psi : 0.03s CPU 0.05s WALL ( 132 calls) ch_psi : 0.03s CPU 0.05s WALL ( 132 calls) h_psiq : 0.03s CPU 0.04s WALL ( 132 calls) last : 0.00s CPU 0.00s WALL ( 132 calls) h_psiq : 0.03s CPU 0.04s WALL ( 132 calls) firstfft : 0.02s CPU 0.02s WALL ( 467 calls) secondfft : 0.01s CPU 0.02s WALL ( 467 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 680 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 892 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.14s CPU 0.18s WALL ( 5462 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.57s CPU 0.66s WALL This run was terminated on: 10:46: 6 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.7.60000644000175000017500000000456212341332531023244 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:47:46 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/freq.plot0000644000175000017500000004747612341332531021754 0ustar mbamba 0.0000 -0.0000 0.0250 4.8370 0.0500 9.6618 0.0750 14.4621 0.1000 19.2257 0.1250 23.9403 0.1500 28.5939 0.1750 33.1742 0.2000 37.6691 0.2250 42.0665 0.2500 46.3542 0.2750 50.5198 0.3000 54.5517 0.3250 58.4377 0.3500 62.1657 0.3750 65.7241 0.4000 69.1015 0.4250 72.2871 0.4500 75.2708 0.4750 78.0436 0.5000 80.5976 0.5250 82.9267 0.5500 85.0271 0.5750 86.8970 0.6000 88.5380 0.6250 89.9543 0.6500 91.1539 0.6750 92.1477 0.7000 92.9500 0.7250 93.5778 0.7500 94.0507 0.7750 94.3895 0.8000 94.6164 0.8250 94.7533 0.8500 94.8218 0.8750 94.8420 0.9000 94.8321 0.9250 94.8074 0.9500 94.7806 0.9750 94.7608 1.0000 94.7535 1.0250 94.9081 1.0500 95.3694 1.0750 96.1306 1.1000 97.1804 1.1250 98.5025 1.1500 100.0760 1.1750 101.8749 1.2000 103.8683 1.2250 106.0200 1.2500 108.2884 1.2750 110.6264 1.3000 112.9817 1.3250 115.2962 1.3500 117.5068 1.3750 119.5465 1.4000 121.3456 1.4250 122.8356 1.4500 123.9533 1.4750 124.6469 1.5000 124.8821 1.5250 124.6469 1.5500 123.9533 1.5750 122.8356 1.6000 121.3456 1.6250 119.5465 1.6500 117.5068 1.6750 115.2962 1.7000 112.9817 1.7250 110.6264 1.7500 108.2884 1.7750 106.0200 1.8000 103.8683 1.8250 101.8749 1.8500 100.0760 1.8750 98.5025 1.9000 97.1804 1.9250 96.1306 1.9500 95.3694 1.9750 94.9081 2.0000 94.7535 2.0354 94.7695 2.0707 94.8152 2.1061 94.8851 2.1414 94.9698 2.1768 95.0569 2.2121 95.1313 2.2475 95.1759 2.2828 95.1720 2.3182 95.0995 2.3536 94.9374 2.3889 94.6641 2.4243 94.2573 2.4596 93.6950 2.4950 92.9551 2.5303 92.0166 2.5657 90.8597 2.6010 89.4665 2.6364 87.8220 2.6718 85.9143 2.7071 83.7352 2.7425 81.2810 2.7778 78.5521 2.8132 75.5536 2.8485 72.2947 2.8839 68.7887 2.9192 65.0521 2.9546 61.1045 2.9899 56.9672 3.0253 52.6632 3.0607 48.2155 3.0960 43.6471 3.1314 38.9798 3.1667 34.2338 3.2021 29.4271 3.2374 24.5750 3.2728 19.6905 3.3081 14.7836 3.3435 9.8623 3.3789 4.9317 3.4142 -0.0000 3.4359 3.4544 3.4575 6.9011 3.4792 10.3365 3.5008 13.7517 3.5225 17.1398 3.5441 20.4932 3.5658 23.8039 3.5874 27.0634 3.6091 30.2625 3.6307 33.3917 3.6524 36.4407 3.6740 39.3992 3.6957 42.2562 3.7173 45.0008 3.7390 47.6221 3.7606 50.1094 3.7823 52.4524 3.8039 54.6416 3.8256 56.6685 3.8472 58.5259 3.8689 60.2079 3.8905 61.7108 3.9122 63.0327 3.9338 64.1742 3.9555 65.1385 3.9771 65.9311 3.9988 66.5604 4.0204 67.0374 4.0421 67.3757 4.0637 67.5910 4.0854 67.7008 4.1070 67.7245 4.1287 67.6818 4.1503 67.5932 4.1720 67.4782 4.1936 67.3553 4.2153 67.2411 4.2369 67.1491 4.2586 67.0897 4.2802 67.0691 4.2802 67.0691 4.2586 67.0897 4.2369 67.1491 4.2153 67.2411 4.1936 67.3553 4.1720 67.4782 4.1503 67.5932 4.1287 67.6818 4.1070 67.7245 4.0854 67.7008 4.0637 67.5910 4.0421 67.3757 4.0204 67.0374 3.9988 66.5604 3.9771 65.9311 3.9555 65.1385 3.9338 64.1742 3.9122 63.0327 3.8905 61.7108 3.8689 60.2079 3.8472 58.5259 3.8256 56.6685 3.8039 54.6416 3.7823 52.4524 3.7606 50.1094 3.7390 47.6221 3.7173 45.0008 3.6957 42.2562 3.6740 39.3992 3.6524 36.4407 3.6307 33.3917 3.6091 30.2625 3.5874 27.0634 3.5658 23.8039 3.5441 20.4932 3.5225 17.1398 3.5008 13.7517 3.4792 10.3365 3.4575 6.9011 3.4359 3.4544 3.4142 0.0000 3.3789 7.3481 3.3435 14.7171 3.3081 22.1236 3.2728 29.5760 3.2374 37.0718 3.2021 44.5955 3.1667 52.1190 3.1314 59.6013 3.0960 66.9924 3.0607 74.2342 3.0253 81.2650 2.9899 88.0233 2.9546 94.4514 2.9192 100.4992 2.8839 106.1274 2.8485 111.3099 2.8132 116.0350 2.7778 120.3057 2.7425 124.1374 2.7071 127.5536 2.6718 130.5795 2.6364 133.2316 2.6010 135.5075 2.5657 137.3745 2.5303 138.7628 2.4950 139.5655 2.4596 139.6513 2.4243 138.8895 2.3889 137.1841 2.3536 134.5043 2.3182 130.9010 2.2828 126.5056 2.2475 121.5174 2.2121 116.1897 2.1768 110.8172 2.1414 105.7266 2.1061 101.2621 2.0707 97.7627 2.0354 95.5244 2.0000 94.7535 1.9750 94.9950 1.9500 95.7124 1.9250 96.8861 1.9000 98.4841 1.8750 100.4643 1.8500 102.7762 1.8250 105.3626 1.8000 108.1615 1.7750 111.1073 1.7500 114.1321 1.7250 117.1660 1.7000 120.1384 1.6750 122.9788 1.6500 125.6174 1.6250 127.9871 1.6000 130.0253 1.5750 131.6756 1.5500 132.8908 1.5250 133.6349 1.5000 133.8855 1.4750 133.6349 1.4500 132.8908 1.4250 131.6756 1.4000 130.0253 1.3750 127.9871 1.3500 125.6174 1.3250 122.9788 1.3000 120.1384 1.2750 117.1660 1.2500 114.1321 1.2250 111.1073 1.2000 108.1615 1.1750 105.3626 1.1500 102.7762 1.1250 100.4643 1.1000 98.4841 1.0750 96.8861 1.0500 95.7124 1.0250 94.9950 1.0000 94.7535 0.9750 94.7608 0.9500 94.7806 0.9250 94.8074 0.9000 94.8321 0.8750 94.8420 0.8500 94.8218 0.8250 94.7533 0.8000 94.6164 0.7750 94.3895 0.7500 94.0507 0.7250 93.5778 0.7000 92.9500 0.6750 92.1477 0.6500 91.1539 0.6250 89.9543 0.6000 88.5380 0.5750 86.8970 0.5500 85.0271 0.5250 82.9267 0.5000 80.5976 0.4750 78.0436 0.4500 75.2708 0.4250 72.2871 0.4000 69.1015 0.3750 65.7241 0.3500 62.1657 0.3250 58.4377 0.3000 54.5517 0.2750 50.5198 0.2500 46.3542 0.2250 42.0665 0.2000 37.6691 0.1750 33.1742 0.1500 28.5939 0.1250 23.9403 0.1000 19.2257 0.0750 14.4621 0.0500 9.6618 0.0250 4.8370 0.0000 -0.0000 0.0000 0.0000 0.0250 8.8124 0.0500 17.6035 0.0750 26.3487 0.1000 35.0269 0.1250 43.6179 0.1500 52.1030 0.1750 60.4653 0.2000 68.6901 0.2250 76.7643 0.2500 84.6771 0.2750 92.4193 0.3000 99.9837 0.3250 107.3640 0.3500 114.5557 0.3750 121.5549 0.4000 128.3584 0.4250 134.9633 0.4500 141.3670 0.4750 147.5667 0.5000 153.5594 0.5250 159.3414 0.5500 164.9085 0.5750 170.2556 0.6000 175.3769 0.6250 180.2656 0.6500 184.9140 0.6750 189.3134 0.7000 193.4543 0.7250 197.3264 0.7500 200.9185 0.7750 204.2191 0.8000 207.2162 0.8250 209.8974 0.8500 212.2509 0.8750 214.2652 0.9000 215.9295 0.9250 217.2346 0.9500 218.1727 0.9750 218.7379 1.0000 218.9268 1.0250 218.8302 1.0500 218.5417 1.0750 218.0649 1.1000 217.4059 1.1250 216.5733 1.1500 215.5782 1.1750 214.4342 1.2000 213.1580 1.2250 211.7692 1.2500 210.2914 1.2750 208.7519 1.3000 207.1830 1.3250 205.6223 1.3500 204.1127 1.3750 202.7025 1.4000 201.4441 1.4250 200.3911 1.4500 199.5946 1.4750 199.0974 1.5000 198.9283 1.5250 199.0974 1.5500 199.5946 1.5750 200.3911 1.6000 201.4441 1.6250 202.7025 1.6500 204.1127 1.6750 205.6223 1.7000 207.1830 1.7250 208.7519 1.7500 210.2914 1.7750 211.7692 1.8000 213.1580 1.8250 214.4342 1.8500 215.5782 1.8750 216.5733 1.9000 217.4059 1.9250 218.0649 1.9500 218.5417 1.9750 218.8302 2.0000 218.9268 2.0354 218.7340 2.0707 218.1634 2.1061 217.2371 2.1414 215.9915 2.1768 214.4758 2.2121 212.7507 2.2475 210.8860 2.2828 208.9564 2.3182 207.0341 2.3536 205.1767 2.3889 203.4120 2.4243 201.7235 2.4596 200.0468 2.4950 198.2817 2.5303 196.3147 2.5657 194.0448 2.6010 191.3984 2.6364 188.3337 2.6718 184.8355 2.7071 180.9059 2.7425 176.5550 2.7778 171.7922 2.8132 166.6205 2.8485 161.0330 2.8839 155.0119 2.9192 148.5290 2.9546 141.5489 2.9899 134.0324 3.0253 125.9414 3.0607 117.2436 3.0960 107.9171 3.1314 97.9539 3.1667 87.3627 3.2021 76.1700 3.2374 64.4205 3.2728 52.1764 3.3081 39.5157 3.3435 26.5300 3.3789 13.3211 3.4142 0.0000 3.4359 8.5473 3.4575 17.0768 3.4792 25.5724 3.5008 34.0164 3.5225 42.3924 3.5441 50.6844 3.5658 58.8773 3.5874 66.9565 3.6091 74.9085 3.6307 82.7208 3.6524 90.3818 3.6740 97.8813 3.6957 105.2097 3.7173 112.3591 3.7390 119.3222 3.7606 126.0931 3.7823 132.6663 3.8039 139.0376 3.8256 145.2029 3.8472 151.1588 3.8689 156.9021 3.8905 162.4294 3.9122 167.7371 3.9338 172.8211 3.9555 177.6765 3.9771 182.2977 3.9988 186.6775 4.0204 190.8080 4.0421 194.6794 4.0637 198.2812 4.0854 201.6010 4.1070 204.6258 4.1287 207.3414 4.1503 209.7335 4.1720 211.7878 4.1936 213.4905 4.2153 214.8292 4.2369 215.7936 4.2586 216.3755 4.2802 216.5700 4.2802 364.9127 4.2586 364.9037 4.2369 364.8772 4.2153 364.8355 4.1936 364.7821 4.1720 364.7218 4.1503 364.6604 4.1287 364.6043 4.1070 364.5607 4.0854 364.5368 4.0637 364.5398 4.0421 364.5764 4.0204 364.6529 3.9988 364.7742 3.9771 364.9446 3.9555 365.1667 3.9338 365.4418 3.9122 365.7697 3.8905 366.1489 3.8689 366.5763 3.8472 367.0478 3.8256 367.5579 3.8039 368.1003 3.7823 368.6681 3.7606 369.2537 3.7390 369.8494 3.7173 370.4472 3.6957 371.0395 3.6740 371.6186 3.6524 372.1774 3.6307 372.7092 3.6091 373.2080 3.5874 373.6682 3.5658 374.0852 3.5441 374.4545 3.5225 374.7728 3.5008 375.0370 3.4792 375.2449 3.4575 375.3946 3.4359 375.4850 3.4142 375.5151 3.3789 375.4105 3.3435 375.1046 3.3081 374.6201 3.2728 373.9925 3.2374 373.2661 3.2021 372.4899 3.1667 371.7124 3.1314 370.9764 3.0960 370.3143 3.0607 369.5209 3.0253 368.4437 2.9899 367.3250 2.9546 366.1763 2.9192 365.0085 2.8839 363.8320 2.8485 362.6564 2.8132 361.4907 2.7778 360.3433 2.7425 359.2219 2.7071 357.5357 2.6718 354.4662 2.6364 351.5503 2.6010 348.9832 2.5657 346.8956 2.5303 345.3596 2.4950 344.3922 2.4596 343.9587 2.4243 343.9782 2.3889 344.3362 2.3536 344.9042 2.3182 345.5617 2.2828 346.2131 2.2475 346.7954 2.2121 347.2770 2.1768 347.6496 2.1414 347.9205 2.1061 348.1051 2.0707 348.2209 2.0354 348.2833 2.0000 348.3029 1.9750 348.2778 1.9500 348.2042 1.9250 348.0868 1.9000 347.9333 1.8750 347.7546 1.8500 347.5647 1.8250 347.3805 1.8000 347.2217 1.7750 347.1108 1.7500 347.0723 1.7250 347.1330 1.7000 347.3211 1.6750 347.6651 1.6500 348.1933 1.6250 348.9315 1.6000 349.9010 1.5750 351.1123 1.5500 351.3806 1.5250 351.4296 1.5000 351.4460 1.4750 351.4296 1.4500 351.3806 1.4250 351.1123 1.4000 349.9010 1.3750 348.9315 1.3500 348.1933 1.3250 347.6651 1.3000 347.3211 1.2750 347.1330 1.2500 347.0723 1.2250 347.1108 1.2000 347.2217 1.1750 347.3805 1.1500 347.5647 1.1250 347.7546 1.1000 347.9333 1.0750 348.0868 1.0500 348.2042 1.0250 348.2778 1.0000 348.3029 0.9750 348.2834 0.9500 348.2269 0.9250 348.1392 0.9000 348.0297 0.8750 347.9112 0.8500 347.7993 0.8250 347.7117 0.8000 347.6677 0.7750 347.6871 0.7500 347.7895 0.7250 347.9931 0.7000 348.3141 0.6750 348.7654 0.6500 349.3563 0.6250 350.0914 0.6000 350.9709 0.5750 351.9898 0.5500 353.1387 0.5250 354.4038 0.5000 355.7675 0.4750 357.2094 0.4500 358.7070 0.4250 360.2369 0.4000 361.7751 0.3750 363.2984 0.3500 364.7852 0.3250 366.2156 0.3000 367.5726 0.2750 368.8418 0.2500 370.0119 0.2250 371.0746 0.2000 372.0243 0.1750 372.8581 0.1500 373.5752 0.1250 374.1762 0.1000 374.6631 0.0750 375.0382 0.0500 375.3039 0.0250 375.4625 0.0000 375.5151 0.0000 375.5151 0.0250 375.4625 0.0500 375.3039 0.0750 375.0382 0.1000 374.6631 0.1250 374.1762 0.1500 373.5752 0.1750 372.8581 0.2000 372.0243 0.2250 371.0746 0.2500 370.0119 0.2750 368.8418 0.3000 367.5726 0.3250 366.2156 0.3500 364.7852 0.3750 363.2984 0.4000 361.7751 0.4250 360.2369 0.4500 358.7070 0.4750 357.2094 0.5000 355.7675 0.5250 354.4038 0.5500 353.1387 0.5750 351.9898 0.6000 350.9709 0.6250 350.0914 0.6500 349.3563 0.6750 348.7654 0.7000 348.3141 0.7250 347.9931 0.7500 347.7895 0.7750 347.6871 0.8000 347.6677 0.8250 347.7117 0.8500 347.7993 0.8750 347.9112 0.9000 348.0297 0.9250 348.1392 0.9500 348.2269 0.9750 348.2834 1.0000 348.3029 1.0250 348.3254 1.0500 348.3924 1.0750 348.5012 1.1000 348.6482 1.1250 348.8283 1.1500 349.0355 1.1750 349.2631 1.2000 349.5044 1.2250 349.7524 1.2500 350.0004 1.2750 350.2423 1.3000 350.4724 1.3250 350.6858 1.3500 350.8783 1.3750 351.0466 1.4000 351.1877 1.4250 351.2996 1.4500 352.5495 1.4750 354.0932 1.5000 355.0230 1.5250 354.0932 1.5500 352.5495 1.5750 351.2996 1.6000 351.1877 1.6250 351.0466 1.6500 350.8783 1.6750 350.6858 1.7000 350.4724 1.7250 350.2423 1.7500 350.0004 1.7750 349.7524 1.8000 349.5044 1.8250 349.2631 1.8500 349.0355 1.8750 348.8283 1.9000 348.6482 1.9250 348.5012 1.9500 348.3924 1.9750 348.3254 2.0000 348.3029 2.0354 348.3171 2.0707 348.3606 2.1061 348.4358 2.1414 348.5464 2.1768 348.6970 2.2121 348.8930 2.2475 349.1398 2.2828 349.4429 2.3182 349.8068 2.3536 350.2353 2.3889 350.7314 2.4243 351.2963 2.4596 351.9306 2.4950 352.6336 2.5303 353.4035 2.5657 354.2375 2.6010 355.1322 2.6364 356.0831 2.6718 357.0855 2.7071 358.1338 2.7425 360.5006 2.7778 363.0795 2.8132 365.0749 2.8485 366.4690 2.8839 367.3895 2.9192 368.0031 2.9546 368.4535 2.9899 368.8482 3.0253 369.2624 3.0607 369.7434 3.0960 370.5447 3.1314 371.5030 3.1667 372.3837 3.2021 373.1753 3.2374 373.8665 3.2728 374.4472 3.3081 374.9087 3.3435 375.2438 3.3789 375.4470 3.4142 375.5151 3.4359 375.4850 3.4575 375.3946 3.4792 375.2449 3.5008 375.0370 3.5225 374.7728 3.5441 374.4545 3.5658 374.0852 3.5874 373.6682 3.6091 373.2080 3.6307 372.7092 3.6524 372.1774 3.6740 371.6186 3.6957 371.0395 3.7173 370.4472 3.7390 369.8494 3.7606 369.2537 3.7823 368.6681 3.8039 368.1003 3.8256 367.5579 3.8472 367.0478 3.8689 366.5763 3.8905 366.1489 3.9122 365.7697 3.9338 365.4418 3.9555 365.1667 3.9771 364.9446 3.9988 364.7742 4.0204 364.6529 4.0421 364.5764 4.0637 364.5398 4.0854 364.5368 4.1070 364.5607 4.1287 364.6043 4.1503 364.6604 4.1720 364.7218 4.1936 364.7821 4.2153 364.8355 4.2369 364.8772 4.2586 364.9037 4.2802 364.9127 4.2802 385.2797 4.2586 385.3713 4.2369 385.6441 4.2153 386.0917 4.1936 386.7038 4.1720 387.4671 4.1503 388.3653 4.1287 389.3801 4.1070 390.4919 4.0854 391.6806 4.0637 392.9260 4.0421 394.2084 4.0204 395.5089 3.9988 396.8099 3.9771 398.0952 3.9555 399.3505 3.9338 400.5629 3.9122 401.7215 3.8905 402.8172 3.8689 403.8427 3.8472 404.7925 3.8256 405.6628 3.8039 406.4514 3.7823 407.1577 3.7606 407.7824 3.7390 408.3277 3.7173 408.7969 3.6957 409.1941 3.6740 409.5246 3.6524 409.7942 3.6307 410.0093 3.6091 410.1765 3.5874 410.3028 3.5658 410.3950 3.5441 410.4595 3.5225 410.5025 3.5008 410.5295 3.4792 410.5453 3.4575 410.5537 3.4359 410.5576 3.4142 410.5587 3.3789 410.5692 3.3435 410.5897 3.3081 410.5887 3.2728 410.5171 3.2374 410.3126 3.2021 409.9051 3.1667 409.2236 3.1314 408.2018 3.0960 406.7853 3.0607 404.9368 3.0253 402.6428 2.9899 399.9186 2.9546 396.8143 2.9192 393.4215 2.8839 389.8817 2.8485 386.3928 2.8132 383.1977 2.7778 380.5226 2.7425 378.4688 2.7071 376.9747 2.6718 375.9068 2.6364 375.1586 2.6010 374.6822 2.5657 374.4797 2.5303 374.5861 2.4950 375.0552 2.4596 375.9469 2.4243 377.3159 2.3889 379.1981 2.3536 381.5951 2.3182 384.4620 2.2828 387.7014 2.2475 391.1693 2.2121 394.6896 2.1768 398.0726 2.1414 401.1327 2.1061 403.7022 2.0707 405.6421 2.0354 406.8486 2.0000 407.2580 1.9750 407.0526 1.9500 406.4390 1.9250 405.4246 1.9000 404.0219 1.8750 402.2487 1.8500 400.1279 1.8250 397.6876 1.8000 394.9612 1.7750 391.9875 1.7500 388.8099 1.7250 385.4766 1.7000 382.0396 1.6750 378.5542 1.6500 375.0775 1.6250 371.6678 1.6000 368.3843 1.5750 365.2887 1.5500 362.4584 1.5250 360.0593 1.5000 358.8410 1.4750 360.0593 1.4500 362.4584 1.4250 365.2887 1.4000 368.3843 1.3750 371.6678 1.3500 375.0775 1.3250 378.5542 1.3000 382.0396 1.2750 385.4766 1.2500 388.8099 1.2250 391.9875 1.2000 394.9612 1.1750 397.6876 1.1500 400.1279 1.1250 402.2487 1.1000 404.0219 1.0750 405.4246 1.0500 406.4390 1.0250 407.0526 1.0000 407.2580 0.9750 407.2815 0.9500 407.3516 0.9250 407.4670 0.9000 407.6254 0.8750 407.8240 0.8500 408.0592 0.8250 408.3272 0.8000 408.6239 0.7750 408.9446 0.7500 409.2850 0.7250 409.6402 0.7000 410.0053 0.6750 410.3751 0.6500 410.7445 0.6250 411.1078 0.6000 411.4591 0.5750 411.7925 0.5500 412.1018 0.5250 412.3810 0.5000 412.6242 0.4750 412.8261 0.4500 412.9820 0.4250 413.0882 0.4000 413.1422 0.3750 413.1430 0.3500 413.0913 0.3250 412.9894 0.3000 412.8414 0.2750 412.6533 0.2500 412.4324 0.2250 412.1878 0.2000 411.9291 0.1750 411.6670 0.1500 411.4122 0.1250 411.1754 0.1000 410.9663 0.0750 410.7938 0.0500 410.6651 0.0250 410.5856 0.0000 410.5587 PHonon/examples/GRID_recover_example/reference/alas.ph.out.5.40000644000175000017500000004537012341332531022472 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/5.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.50s CPU 0.58s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.539E-06 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.55s CPU 0.65s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 3 calls) solve_linter : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) ch_psi : 0.03s CPU 0.05s WALL ( 131 calls) ch_psi : 0.03s CPU 0.05s WALL ( 131 calls) h_psiq : 0.03s CPU 0.04s WALL ( 131 calls) last : 0.00s CPU 0.00s WALL ( 131 calls) h_psiq : 0.03s CPU 0.04s WALL ( 131 calls) firstfft : 0.01s CPU 0.02s WALL ( 464 calls) secondfft : 0.01s CPU 0.02s WALL ( 464 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 651 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 862 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.13s CPU 0.18s WALL ( 5316 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.55s CPU 0.65s WALL This run was terminated on: 10:45:59 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.6.60000644000175000017500000002211512341332531023235 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' To be done Compute atoms: 2, PHONON : 0.49s CPU 0.55s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.177E-07 iter # 3 total cpu time : 0.7 secs av.it.: 8.2 thresh= 7.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-10 iter # 4 total cpu time : 0.8 secs av.it.: 7.9 thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-11 iter # 5 total cpu time : 0.9 secs av.it.: 7.9 thresh= 3.424E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.908E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.78s CPU 0.90s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.28s CPU 0.35s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.28s CPU 0.35s WALL ( 1 calls) solve_linter : 0.28s CPU 0.34s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.28s CPU 0.35s WALL ( 1 calls) solve_linter : 0.28s CPU 0.34s WALL ( 1 calls) solve_linter : 0.28s CPU 0.34s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.22s CPU 0.27s WALL ( 80 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 80 calls) vpsifft : 0.02s CPU 0.03s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 4 calls) cgsolve : 0.22s CPU 0.27s WALL ( 80 calls) ch_psi : 0.21s CPU 0.26s WALL ( 785 calls) ch_psi : 0.21s CPU 0.26s WALL ( 785 calls) h_psiq : 0.19s CPU 0.24s WALL ( 785 calls) last : 0.02s CPU 0.02s WALL ( 785 calls) h_psiq : 0.19s CPU 0.24s WALL ( 785 calls) firstfft : 0.08s CPU 0.10s WALL ( 2728 calls) secondfft : 0.08s CPU 0.10s WALL ( 2728 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 785 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 80 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1730 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.19s CPU 0.22s WALL ( 6736 calls) davcio : 0.00s CPU 0.00s WALL ( 484 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.78s CPU 0.90s WALL This run was terminated on: 10:47:37 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.5.20000644000175000017500000004537012341332531022470 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/5.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.52s CPU 0.59s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.249E-05 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.57s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.04s CPU 0.07s WALL ( 1 calls) phqscf : 0.04s CPU 0.07s WALL ( 2 calls) solve_linter : 0.04s CPU 0.07s WALL ( 1 calls) phqscf : 0.04s CPU 0.07s WALL ( 3 calls) solve_linter : 0.04s CPU 0.07s WALL ( 2 calls) solve_linter : 0.04s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) ch_psi : 0.03s CPU 0.05s WALL ( 136 calls) ch_psi : 0.03s CPU 0.05s WALL ( 136 calls) h_psiq : 0.02s CPU 0.04s WALL ( 136 calls) last : 0.01s CPU 0.00s WALL ( 136 calls) h_psiq : 0.02s CPU 0.04s WALL ( 136 calls) firstfft : 0.01s CPU 0.02s WALL ( 480 calls) secondfft : 0.01s CPU 0.02s WALL ( 480 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 656 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 872 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.14s CPU 0.18s WALL ( 5348 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.57s CPU 0.66s WALL This run was terminated on: 10:45:55 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.2.10000644000175000017500000004023312341332531022455 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/2.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.40s CPU 0.46s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03 iter # 2 total cpu time : 0.5 secs av.it.: 7.6 thresh= 5.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-02 iter # 3 total cpu time : 0.6 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.298E-06 iter # 4 total cpu time : 0.6 secs av.it.: 7.2 thresh= 2.510E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.376E-07 iter # 5 total cpu time : 0.7 secs av.it.: 7.6 thresh= 3.709E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.410E-09 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.52 PHONON : 0.55s CPU 0.68s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.22s WALL ( 1 calls) phqscf : 0.15s CPU 0.22s WALL ( 2 calls) solve_linter : 0.15s CPU 0.22s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.22s WALL ( 3 calls) solve_linter : 0.15s CPU 0.22s WALL ( 2 calls) solve_linter : 0.15s CPU 0.22s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 50 calls) cgsolve : 0.11s CPU 0.15s WALL ( 50 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 50 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.02s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.11s CPU 0.15s WALL ( 50 calls) ch_psi : 0.10s CPU 0.15s WALL ( 430 calls) ch_psi : 0.10s CPU 0.15s WALL ( 430 calls) h_psiq : 0.09s CPU 0.13s WALL ( 430 calls) last : 0.01s CPU 0.01s WALL ( 430 calls) h_psiq : 0.09s CPU 0.13s WALL ( 430 calls) firstfft : 0.04s CPU 0.05s WALL ( 1504 calls) secondfft : 0.04s CPU 0.05s WALL ( 1504 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 690 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 50 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 1220 calls) fft : 0.00s CPU 0.00s WALL ( 22 calls) ffts : 0.00s CPU 0.00s WALL ( 10 calls) fftw : 0.15s CPU 0.20s WALL ( 5856 calls) davcio : 0.00s CPU 0.00s WALL ( 328 calls) write_rec : 0.00s CPU 0.01s WALL ( 5 calls) PHONON : 0.55s CPU 0.68s WALL This run was terminated on: 10:45:22 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.8.40000644000175000017500000001512312341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Done Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 1, PHONON : 0.33s CPU 0.37s WALL Not diagonalizing because representation 0 is not done PHONON : 0.33s CPU 0.37s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.33s CPU 0.38s WALL This run was terminated on: 10:47:52 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.7.30000644000175000017500000001473112341332531023240 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, PHONON : 0.29s CPU 0.33s WALL Not diagonalizing because representation 0 is not done PHONON : 0.29s CPU 0.33s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.29s CPU 0.33s WALL This run was terminated on: 10:47:42 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.3.60000644000175000017500000000456212341332531023240 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:47: 1 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.1.30000644000175000017500000000456212341332531022463 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:45:17 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.6.50000644000175000017500000004537012341332531022474 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/6.5/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.52s CPU 0.59s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.756E-07 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.57s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 0.05s CPU 0.06s WALL ( 2 calls) solve_linter : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 0.05s CPU 0.06s WALL ( 3 calls) solve_linter : 0.05s CPU 0.06s WALL ( 2 calls) solve_linter : 0.05s CPU 0.06s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.04s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.04s WALL ( 20 calls) ch_psi : 0.03s CPU 0.04s WALL ( 122 calls) ch_psi : 0.03s CPU 0.04s WALL ( 122 calls) h_psiq : 0.03s CPU 0.04s WALL ( 122 calls) last : 0.00s CPU 0.00s WALL ( 122 calls) h_psiq : 0.03s CPU 0.04s WALL ( 122 calls) firstfft : 0.01s CPU 0.02s WALL ( 413 calls) secondfft : 0.01s CPU 0.01s WALL ( 413 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 670 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 872 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.14s CPU 0.17s WALL ( 5354 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.57s CPU 0.66s WALL This run was terminated on: 10:46:12 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.5.50000644000175000017500000002211512341332531023233 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.47s CPU 0.52s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-07 iter # 3 total cpu time : 0.7 secs av.it.: 8.2 thresh= 4.457E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.731E-10 iter # 4 total cpu time : 0.8 secs av.it.: 7.8 thresh= 2.594E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-11 iter # 5 total cpu time : 0.9 secs av.it.: 7.5 thresh= 4.245E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.381E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.72s CPU 0.87s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.25s CPU 0.35s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.35s WALL ( 1 calls) solve_linter : 0.24s CPU 0.34s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.35s WALL ( 1 calls) solve_linter : 0.24s CPU 0.34s WALL ( 1 calls) solve_linter : 0.24s CPU 0.34s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.19s CPU 0.27s WALL ( 80 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 80 calls) vpsifft : 0.02s CPU 0.03s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 4 calls) cgsolve : 0.19s CPU 0.27s WALL ( 80 calls) ch_psi : 0.18s CPU 0.26s WALL ( 779 calls) ch_psi : 0.18s CPU 0.26s WALL ( 779 calls) h_psiq : 0.17s CPU 0.23s WALL ( 779 calls) last : 0.01s CPU 0.02s WALL ( 779 calls) h_psiq : 0.17s CPU 0.23s WALL ( 779 calls) firstfft : 0.08s CPU 0.10s WALL ( 2662 calls) secondfft : 0.07s CPU 0.10s WALL ( 2662 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 779 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 80 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1718 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.17s CPU 0.22s WALL ( 6604 calls) davcio : 0.00s CPU 0.00s WALL ( 484 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.72s CPU 0.87s WALL This run was terminated on: 10:47:22 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.8.60000644000175000017500000001512312341332531023240 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Done Compute atoms: 1, PHONON : 0.33s CPU 0.38s WALL Not diagonalizing because representation 0 is not done PHONON : 0.33s CPU 0.38s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.33s CPU 0.38s WALL This run was terminated on: 10:47:55 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dyn20000644000175000017500000002422412341332531021617 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.23196703 0.00000000 -0.02546732 0.00000000 0.02546732 0.00000000 -0.02546732 0.00000000 0.23196703 0.00000000 -0.02546732 0.00000000 0.02546732 0.00000000 -0.02546732 0.00000000 0.23196703 0.00000000 1 2 -0.16509351 -0.05848620 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 2 1 -0.16509351 0.05848620 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 2 2 0.23138194 0.00000000 -0.02106070 0.00000000 0.02106070 0.00000000 -0.02106070 0.00000000 0.23138194 0.00000000 -0.02106070 0.00000000 0.02106070 0.00000000 -0.02106070 0.00000000 0.23138194 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.23196703 -0.00000000 -0.02546732 -0.00000000 0.02546732 -0.00000000 -0.02546732 -0.00000000 0.23196703 -0.00000000 -0.02546732 -0.00000000 0.02546732 -0.00000000 -0.02546732 -0.00000000 0.23196703 -0.00000000 1 2 -0.16509351 0.05848620 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 2 1 -0.16509351 -0.05848620 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 2 2 0.23138194 -0.00000000 -0.02106070 -0.00000000 0.02106070 -0.00000000 -0.02106070 -0.00000000 0.23138194 -0.00000000 -0.02106070 -0.00000000 0.02106070 -0.00000000 -0.02106070 -0.00000000 0.23138194 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.23196703 0.00000000 0.02546732 0.00000000 0.02546732 0.00000000 0.02546732 0.00000000 0.23196703 0.00000000 0.02546732 0.00000000 0.02546732 0.00000000 0.02546732 0.00000000 0.23196703 0.00000000 1 2 -0.05848620 0.16509351 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.05848620 0.16509351 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.05848620 0.16509351 2 1 -0.05848620 -0.16509351 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.05848620 -0.16509351 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.05848620 -0.16509351 2 2 0.23138194 0.00000000 0.02106070 0.00000000 0.02106070 0.00000000 0.02106070 0.00000000 0.23138194 0.00000000 0.02106070 0.00000000 0.02106070 0.00000000 0.02106070 0.00000000 0.23138194 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23196703 -0.00000000 0.02546732 -0.00000000 0.02546732 -0.00000000 0.02546732 -0.00000000 0.23196703 -0.00000000 0.02546732 -0.00000000 0.02546732 -0.00000000 0.02546732 -0.00000000 0.23196703 -0.00000000 1 2 -0.05848620 -0.16509351 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.05848620 -0.16509351 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.04600209 0.02947040 -0.05848620 -0.16509351 2 1 -0.05848620 0.16509351 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.05848620 0.16509351 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.05848620 0.16509351 2 2 0.23138194 -0.00000000 0.02106070 -0.00000000 0.02106070 -0.00000000 0.02106070 -0.00000000 0.23138194 -0.00000000 0.02106070 -0.00000000 0.02106070 -0.00000000 0.02106070 -0.00000000 0.23138194 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.23196703 0.00000000 -0.02546732 0.00000000 -0.02546732 0.00000000 -0.02546732 0.00000000 0.23196703 0.00000000 0.02546732 0.00000000 -0.02546732 0.00000000 0.02546732 0.00000000 0.23196703 0.00000000 1 2 -0.16509351 -0.05848620 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 0.02947040 -0.04600209 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.16509351 -0.05848620 2 1 -0.16509351 0.05848620 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 0.02947040 0.04600209 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.16509351 0.05848620 2 2 0.23138194 0.00000000 -0.02106070 0.00000000 -0.02106070 0.00000000 -0.02106070 0.00000000 0.23138194 0.00000000 0.02106070 0.00000000 -0.02106070 0.00000000 0.02106070 0.00000000 0.23138194 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.23196703 -0.00000000 -0.02546732 -0.00000000 -0.02546732 -0.00000000 -0.02546732 -0.00000000 0.23196703 -0.00000000 0.02546732 -0.00000000 -0.02546732 -0.00000000 0.02546732 -0.00000000 0.23196703 -0.00000000 1 2 -0.16509351 0.05848620 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 0.02947040 0.04600209 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.16509351 0.05848620 2 1 -0.16509351 -0.05848620 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 0.02947040 -0.04600209 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.16509351 -0.05848620 2 2 0.23138194 -0.00000000 -0.02106070 -0.00000000 -0.02106070 -0.00000000 -0.02106070 -0.00000000 0.23138194 -0.00000000 0.02106070 -0.00000000 -0.02106070 -0.00000000 0.02106070 -0.00000000 0.23138194 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.23196703 0.00000000 0.02546732 0.00000000 -0.02546732 0.00000000 0.02546732 0.00000000 0.23196703 0.00000000 -0.02546732 0.00000000 -0.02546732 0.00000000 -0.02546732 0.00000000 0.23196703 0.00000000 1 2 -0.16509351 -0.05848620 0.02947040 -0.04600209 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.16509351 -0.05848620 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 2 1 -0.16509351 0.05848620 0.02947040 0.04600209 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.16509351 0.05848620 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 2 2 0.23138194 0.00000000 0.02106070 0.00000000 -0.02106070 0.00000000 0.02106070 0.00000000 0.23138194 0.00000000 -0.02106070 0.00000000 -0.02106070 0.00000000 -0.02106070 0.00000000 0.23138194 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.23196703 -0.00000000 0.02546732 -0.00000000 -0.02546732 -0.00000000 0.02546732 -0.00000000 0.23196703 -0.00000000 -0.02546732 -0.00000000 -0.02546732 -0.00000000 -0.02546732 -0.00000000 0.23196703 -0.00000000 1 2 -0.16509351 0.05848620 0.02947040 0.04600209 -0.02947040 -0.04600209 0.02947040 0.04600209 -0.16509351 0.05848620 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.02947040 -0.04600209 -0.16509351 0.05848620 2 1 -0.16509351 -0.05848620 0.02947040 -0.04600209 -0.02947040 0.04600209 0.02947040 -0.04600209 -0.16509351 -0.05848620 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.02947040 0.04600209 -0.16509351 -0.05848620 2 2 0.23138194 -0.00000000 0.02106070 -0.00000000 -0.02106070 -0.00000000 0.02106070 -0.00000000 0.23138194 -0.00000000 -0.02106070 -0.00000000 -0.02106070 -0.00000000 -0.02106070 -0.00000000 0.23138194 -0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.767020 [THz] = 58.941456 [cm-1] ( -0.173631 0.004184 0.382565 0.039872 0.556196 0.035688 ) ( -0.176948 0.015642 0.393089 0.015642 0.570037 0.000000 ) omega( 2) = 1.767020 [THz] = 58.941456 [cm-1] ( -0.533799 -0.103534 -0.410771 -0.095640 0.123028 0.007894 ) ( -0.551620 -0.070716 -0.425531 -0.070716 0.126089 0.000000 ) omega( 3) = 4.537017 [THz] = 151.338608 [cm-1] ( 0.204662 0.290145 -0.204662 -0.290145 0.204662 0.290145 ) ( 0.455261 0.000000 -0.455261 -0.000000 0.455261 0.000000 ) omega( 4) = 11.004504 [THz] = 367.070745 [cm-1] ( -0.384286 -0.024658 0.384286 0.024658 0.768572 0.049315 ) ( 0.135584 -0.000000 -0.135584 0.000000 -0.271168 0.000000 ) omega( 5) = 11.004504 [THz] = 367.070745 [cm-1] ( -0.660892 -0.089850 -0.660892 -0.089850 -0.000000 -0.000000 ) ( 0.234246 0.016671 0.234246 0.016671 0.000000 0.000000 ) omega( 6) = 12.135803 [THz] = 404.806812 [cm-1] ( 0.320393 0.454214 -0.320393 -0.454214 0.320393 0.454214 ) ( -0.156114 0.000000 0.156114 -0.000000 -0.156114 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.2.40000644000175000017500000002133312341332531023230 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 To be done Compute atoms: 1, PHONON : 0.39s CPU 0.43s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 4 total cpu time : 0.5 secs av.it.: 9.1 thresh= 1.151E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.941E-12 iter # 5 total cpu time : 0.6 secs av.it.: 8.8 thresh= 2.635E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.54s CPU 0.63s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.19s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.11s CPU 0.15s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 2 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 2 calls) cgsolve : 0.11s CPU 0.15s WALL ( 40 calls) ch_psi : 0.11s CPU 0.14s WALL ( 418 calls) ch_psi : 0.11s CPU 0.14s WALL ( 418 calls) h_psiq : 0.10s CPU 0.13s WALL ( 418 calls) last : 0.01s CPU 0.01s WALL ( 418 calls) h_psiq : 0.10s CPU 0.13s WALL ( 418 calls) firstfft : 0.05s CPU 0.05s WALL ( 1491 calls) secondfft : 0.04s CPU 0.05s WALL ( 1491 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 418 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 956 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.10s CPU 0.12s WALL ( 3622 calls) davcio : 0.00s CPU 0.00s WALL ( 210 calls) write_rec : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.54s CPU 0.63s WALL This run was terminated on: 10:46:49 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.6.50000644000175000017500000002211512341332531023234 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.48s CPU 0.52s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 8.219E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.961E-08 iter # 3 total cpu time : 0.7 secs av.it.: 8.2 thresh= 2.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.830E-10 iter # 4 total cpu time : 0.8 secs av.it.: 7.8 thresh= 2.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-11 iter # 5 total cpu time : 0.9 secs av.it.: 7.5 thresh= 5.024E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.297E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.71s CPU 0.87s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.24s CPU 0.35s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.24s CPU 0.35s WALL ( 1 calls) solve_linter : 0.23s CPU 0.34s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.24s CPU 0.35s WALL ( 1 calls) solve_linter : 0.23s CPU 0.34s WALL ( 1 calls) solve_linter : 0.23s CPU 0.34s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.18s CPU 0.27s WALL ( 80 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 80 calls) vpsifft : 0.02s CPU 0.03s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 4 calls) cgsolve : 0.18s CPU 0.27s WALL ( 80 calls) ch_psi : 0.17s CPU 0.26s WALL ( 784 calls) ch_psi : 0.17s CPU 0.26s WALL ( 784 calls) h_psiq : 0.16s CPU 0.23s WALL ( 784 calls) last : 0.01s CPU 0.02s WALL ( 784 calls) h_psiq : 0.16s CPU 0.23s WALL ( 784 calls) firstfft : 0.06s CPU 0.10s WALL ( 2668 calls) secondfft : 0.08s CPU 0.10s WALL ( 2668 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 784 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 80 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1728 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.17s CPU 0.22s WALL ( 6616 calls) davcio : 0.00s CPU 0.00s WALL ( 484 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.71s CPU 0.87s WALL This run was terminated on: 10:47:35 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.6.40000644000175000017500000004537012341332531022473 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/6.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.50s CPU 0.60s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.902E-05 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.52 PHONON : 0.54s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.04s CPU 0.07s WALL ( 1 calls) phqscf : 0.04s CPU 0.07s WALL ( 2 calls) solve_linter : 0.04s CPU 0.07s WALL ( 1 calls) phqscf : 0.04s CPU 0.07s WALL ( 3 calls) solve_linter : 0.04s CPU 0.07s WALL ( 2 calls) solve_linter : 0.04s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) ch_psi : 0.03s CPU 0.05s WALL ( 140 calls) ch_psi : 0.03s CPU 0.05s WALL ( 140 calls) h_psiq : 0.03s CPU 0.04s WALL ( 140 calls) last : 0.00s CPU 0.00s WALL ( 140 calls) h_psiq : 0.03s CPU 0.04s WALL ( 140 calls) firstfft : 0.01s CPU 0.02s WALL ( 474 calls) secondfft : 0.01s CPU 0.02s WALL ( 474 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 688 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 908 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.14s CPU 0.18s WALL ( 5476 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.54s CPU 0.66s WALL This run was terminated on: 10:46:10 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.7.10000644000175000017500000003667412341332531022500 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 80, 4) NL pseudopotentials 0.01 Mb ( 80, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 80, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/7.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.30s CPU 0.34s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04 iter # 2 total cpu time : 0.4 secs av.it.: 8.7 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04 iter # 3 total cpu time : 0.4 secs av.it.: 8.0 thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.932E-09 iter # 4 total cpu time : 0.4 secs av.it.: 8.7 thresh= 5.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-10 iter # 5 total cpu time : 0.4 secs av.it.: 8.3 thresh= 1.108E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.512E-12 iter # 6 total cpu time : 0.4 secs av.it.: 8.3 thresh= 2.552E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.426E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.04s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 33 calls) cegterg : 0.03s CPU 0.03s WALL ( 6 calls) Called by *egterg: h_psi : 0.02s CPU 0.03s WALL ( 82 calls) g_psi : 0.00s CPU 0.00s WALL ( 70 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 76 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 248 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 456 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) fftw : 0.05s CPU 0.07s WALL ( 2136 calls) davcio : 0.00s CPU 0.00s WALL ( 143 calls) Parallel routines fft_scatter : 0.01s CPU 0.02s WALL ( 2170 calls) PHONON : 0.39s CPU 0.45s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.11s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.11s WALL ( 1 calls) solve_linter : 0.08s CPU 0.11s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.09s CPU 0.11s WALL ( 1 calls) solve_linter : 0.08s CPU 0.11s WALL ( 1 calls) solve_linter : 0.08s CPU 0.11s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) ortho : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 0.04s CPU 0.06s WALL ( 18 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 18 calls) vpsifft : 0.00s CPU 0.00s WALL ( 15 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 6 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 3 calls) cgsolve : 0.04s CPU 0.06s WALL ( 18 calls) ch_psi : 0.04s CPU 0.06s WALL ( 166 calls) ch_psi : 0.04s CPU 0.06s WALL ( 166 calls) h_psiq : 0.04s CPU 0.05s WALL ( 166 calls) last : 0.00s CPU 0.00s WALL ( 166 calls) h_psiq : 0.04s CPU 0.05s WALL ( 166 calls) firstfft : 0.02s CPU 0.02s WALL ( 608 calls) secondfft : 0.01s CPU 0.02s WALL ( 608 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 248 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 18 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 456 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) fftw : 0.05s CPU 0.07s WALL ( 2136 calls) davcio : 0.00s CPU 0.00s WALL ( 143 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.39s CPU 0.45s WALL This run was terminated on: 10:46:15 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.1.40000644000175000017500000000456212341332531022464 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:45:18 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.1.10000644000175000017500000002126412341332531023227 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 2, PHONON : 0.21s CPU 0.22s WALL Dielectric constant in cartesian axis ( 13.742266399 -0.000000000 0.000000000 ) ( -0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( 0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( -0.00000 -0.00000 -3.23358 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 4 total cpu time : 0.3 secs av.it.: 9.5 thresh= 6.168E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.135E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.26s CPU 0.28s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.05s CPU 0.06s WALL ( 1 calls) solve_linter : 0.05s CPU 0.05s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.05s CPU 0.06s WALL ( 1 calls) solve_linter : 0.05s CPU 0.05s WALL ( 1 calls) solve_linter : 0.05s CPU 0.05s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.02s CPU 0.02s WALL ( 6 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 6 calls) vpsifft : 0.00s CPU 0.00s WALL ( 6 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 3 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 1 calls) cgsolve : 0.02s CPU 0.02s WALL ( 6 calls) ch_psi : 0.02s CPU 0.02s WALL ( 66 calls) ch_psi : 0.02s CPU 0.02s WALL ( 66 calls) h_psiq : 0.02s CPU 0.02s WALL ( 66 calls) last : 0.00s CPU 0.00s WALL ( 66 calls) h_psiq : 0.02s CPU 0.02s WALL ( 66 calls) firstfft : 0.01s CPU 0.01s WALL ( 241 calls) secondfft : 0.01s CPU 0.01s WALL ( 241 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 66 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 6 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 164 calls) fft : 0.00s CPU 0.00s WALL ( 12 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.02s CPU 0.02s WALL ( 578 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 0.26s CPU 0.28s WALL This run was terminated on: 10:46:35 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.7.40000644000175000017500000001473112341332531023241 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Done Compute atoms: 1, PHONON : 0.30s CPU 0.34s WALL Not diagonalizing because representation 0 is not done PHONON : 0.30s CPU 0.34s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.30s CPU 0.34s WALL This run was terminated on: 10:47:43 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.6.20000644000175000017500000002252512341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.47s CPU 0.52s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.7 thresh= 5.023E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.122E-05 iter # 3 total cpu time : 0.7 secs av.it.: 7.7 thresh= 9.551E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-07 iter # 4 total cpu time : 0.8 secs av.it.: 8.6 thresh= 3.950E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.6 thresh= 4.735E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.6 thresh= 1.250E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.190E-11 iter # 7 total cpu time : 1.0 secs av.it.: 8.6 thresh= 4.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.636E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.86s CPU 1.05s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.39s CPU 0.53s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.39s CPU 0.53s WALL ( 1 calls) solve_linter : 0.39s CPU 0.53s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.39s CPU 0.53s WALL ( 1 calls) solve_linter : 0.39s CPU 0.53s WALL ( 1 calls) solve_linter : 0.39s CPU 0.53s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 120 calls) cgsolve : 0.31s CPU 0.42s WALL ( 120 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) vpsifft : 0.03s CPU 0.04s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.00s CPU 0.01s WALL ( 6 calls) cgsolve : 0.31s CPU 0.42s WALL ( 120 calls) ch_psi : 0.30s CPU 0.40s WALL ( 1165 calls) ch_psi : 0.30s CPU 0.40s WALL ( 1165 calls) h_psiq : 0.27s CPU 0.36s WALL ( 1165 calls) last : 0.02s CPU 0.03s WALL ( 1165 calls) h_psiq : 0.27s CPU 0.36s WALL ( 1165 calls) firstfft : 0.12s CPU 0.15s WALL ( 4214 calls) secondfft : 0.12s CPU 0.15s WALL ( 4214 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1165 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 2490 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.28s CPU 0.34s WALL ( 10348 calls) davcio : 0.00s CPU 0.00s WALL ( 708 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.86s CPU 1.05s WALL This run was terminated on: 10:47:29 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/q2r.out0000644000175000017500000001060112341332531021330 0ustar mbamba Program Q2R v.5.0.2 starts on 25Jan2013 at 10:47:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74227 -0.00000 0.00000 -0.00000 13.74227 -0.00000 0.00000 -0.00000 13.74227 na= 1 1.88294 0.00000 0.00000 0.00000 1.88294 -0.00000 0.00000 -0.00000 1.88294 na= 2 -3.23358 0.00000 0.00000 0.00000 -3.23358 0.00000 -0.00000 -0.00000 -3.23358 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 -0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.02s CPU 0.02s WALL This run was terminated on: 10:47:58 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.freq0000644000175000017500000004010312341332531021672 0ustar mbamba &plot nbnd= 6, nks= 161 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 0.0000 375.5151 375.5151 410.5587 0.025000 0.000000 0.000000 4.8370 4.8370 8.8124 375.4625 375.4625 410.5856 0.050000 0.000000 0.000000 9.6618 9.6618 17.6035 375.3039 375.3039 410.6651 0.075000 0.000000 0.000000 14.4621 14.4621 26.3487 375.0382 375.0382 410.7938 0.100000 0.000000 0.000000 19.2257 19.2257 35.0269 374.6631 374.6631 410.9663 0.125000 0.000000 0.000000 23.9403 23.9403 43.6179 374.1762 374.1762 411.1754 0.150000 0.000000 0.000000 28.5939 28.5939 52.1030 373.5752 373.5752 411.4122 0.175000 0.000000 0.000000 33.1742 33.1742 60.4653 372.8581 372.8581 411.6670 0.200000 0.000000 0.000000 37.6691 37.6691 68.6901 372.0243 372.0243 411.9291 0.225000 0.000000 0.000000 42.0665 42.0665 76.7643 371.0746 371.0746 412.1878 0.250000 0.000000 0.000000 46.3542 46.3542 84.6771 370.0119 370.0119 412.4324 0.275000 0.000000 0.000000 50.5198 50.5198 92.4193 368.8418 368.8418 412.6533 0.300000 0.000000 0.000000 54.5517 54.5517 99.9837 367.5726 367.5726 412.8414 0.325000 0.000000 0.000000 58.4377 58.4377 107.3640 366.2156 366.2156 412.9894 0.350000 0.000000 0.000000 62.1657 62.1657 114.5557 364.7852 364.7852 413.0913 0.375000 0.000000 0.000000 65.7241 65.7241 121.5549 363.2984 363.2984 413.1430 0.400000 0.000000 0.000000 69.1015 69.1015 128.3584 361.7751 361.7751 413.1422 0.425000 0.000000 0.000000 72.2871 72.2871 134.9633 360.2369 360.2369 413.0882 0.450000 0.000000 0.000000 75.2708 75.2708 141.3670 358.7070 358.7070 412.9820 0.475000 0.000000 0.000000 78.0436 78.0436 147.5667 357.2094 357.2094 412.8261 0.500000 0.000000 0.000000 80.5976 80.5976 153.5594 355.7675 355.7675 412.6242 0.525000 0.000000 0.000000 82.9267 82.9267 159.3414 354.4038 354.4038 412.3810 0.550000 0.000000 0.000000 85.0271 85.0271 164.9085 353.1387 353.1387 412.1018 0.575000 0.000000 0.000000 86.8970 86.8970 170.2556 351.9898 351.9898 411.7925 0.600000 0.000000 0.000000 88.5380 88.5380 175.3769 350.9709 350.9709 411.4591 0.625000 0.000000 0.000000 89.9543 89.9543 180.2656 350.0914 350.0914 411.1078 0.650000 0.000000 0.000000 91.1539 91.1539 184.9140 349.3563 349.3563 410.7445 0.675000 0.000000 0.000000 92.1477 92.1477 189.3134 348.7654 348.7654 410.3751 0.700000 0.000000 0.000000 92.9500 92.9500 193.4543 348.3141 348.3141 410.0053 0.725000 0.000000 0.000000 93.5778 93.5778 197.3264 347.9931 347.9931 409.6402 0.750000 0.000000 0.000000 94.0507 94.0507 200.9185 347.7895 347.7895 409.2850 0.775000 0.000000 0.000000 94.3895 94.3895 204.2191 347.6871 347.6871 408.9446 0.800000 0.000000 0.000000 94.6164 94.6164 207.2162 347.6677 347.6677 408.6239 0.825000 0.000000 0.000000 94.7533 94.7533 209.8974 347.7117 347.7117 408.3272 0.850000 0.000000 0.000000 94.8218 94.8218 212.2509 347.7993 347.7993 408.0592 0.875000 0.000000 0.000000 94.8420 94.8420 214.2652 347.9112 347.9112 407.8240 0.900000 0.000000 0.000000 94.8321 94.8321 215.9295 348.0297 348.0297 407.6254 0.925000 0.000000 0.000000 94.8074 94.8074 217.2346 348.1392 348.1392 407.4670 0.950000 0.000000 0.000000 94.7806 94.7806 218.1727 348.2269 348.2269 407.3516 0.975000 0.000000 0.000000 94.7608 94.7608 218.7379 348.2834 348.2834 407.2815 1.000000 0.000000 0.000000 94.7535 94.7535 218.9268 348.3029 348.3029 407.2580 1.000000 0.025000 0.000000 94.9081 94.9950 218.8302 348.2778 348.3254 407.0526 1.000000 0.050000 0.000000 95.3694 95.7124 218.5417 348.2042 348.3924 406.4390 1.000000 0.075000 0.000000 96.1306 96.8861 218.0649 348.0868 348.5012 405.4246 1.000000 0.100000 0.000000 97.1804 98.4841 217.4059 347.9333 348.6482 404.0219 1.000000 0.125000 0.000000 98.5025 100.4643 216.5733 347.7546 348.8283 402.2487 1.000000 0.150000 0.000000 100.0760 102.7762 215.5782 347.5647 349.0355 400.1279 1.000000 0.175000 0.000000 101.8749 105.3626 214.4342 347.3805 349.2631 397.6876 1.000000 0.200000 0.000000 103.8683 108.1615 213.1580 347.2217 349.5044 394.9612 1.000000 0.225000 0.000000 106.0200 111.1073 211.7692 347.1108 349.7524 391.9875 1.000000 0.250000 0.000000 108.2884 114.1321 210.2914 347.0723 350.0004 388.8099 1.000000 0.275000 0.000000 110.6264 117.1660 208.7519 347.1330 350.2423 385.4766 1.000000 0.300000 0.000000 112.9817 120.1384 207.1830 347.3211 350.4724 382.0396 1.000000 0.325000 0.000000 115.2962 122.9788 205.6223 347.6651 350.6858 378.5542 1.000000 0.350000 0.000000 117.5068 125.6174 204.1127 348.1933 350.8783 375.0775 1.000000 0.375000 0.000000 119.5465 127.9871 202.7025 348.9315 351.0466 371.6678 1.000000 0.400000 0.000000 121.3456 130.0253 201.4441 349.9010 351.1877 368.3843 1.000000 0.425000 0.000000 122.8356 131.6756 200.3911 351.1123 351.2996 365.2887 1.000000 0.450000 0.000000 123.9533 132.8908 199.5946 351.3806 352.5495 362.4584 1.000000 0.475000 0.000000 124.6469 133.6349 199.0974 351.4296 354.0932 360.0593 1.000000 0.500000 0.000000 124.8821 133.8855 198.9283 351.4460 355.0230 358.8410 1.000000 0.525000 0.000000 124.6469 133.6349 199.0974 351.4296 354.0932 360.0593 1.000000 0.550000 0.000000 123.9533 132.8908 199.5946 351.3806 352.5495 362.4584 1.000000 0.575000 0.000000 122.8356 131.6756 200.3911 351.1123 351.2996 365.2887 1.000000 0.600000 0.000000 121.3456 130.0253 201.4441 349.9010 351.1877 368.3843 1.000000 0.625000 0.000000 119.5465 127.9871 202.7025 348.9315 351.0466 371.6678 1.000000 0.650000 0.000000 117.5068 125.6174 204.1127 348.1933 350.8783 375.0775 1.000000 0.675000 0.000000 115.2962 122.9788 205.6223 347.6651 350.6858 378.5542 1.000000 0.700000 0.000000 112.9817 120.1384 207.1830 347.3211 350.4724 382.0396 1.000000 0.725000 0.000000 110.6264 117.1660 208.7519 347.1330 350.2423 385.4766 1.000000 0.750000 0.000000 108.2884 114.1321 210.2914 347.0723 350.0004 388.8099 1.000000 0.775000 0.000000 106.0200 111.1073 211.7692 347.1108 349.7524 391.9875 1.000000 0.800000 0.000000 103.8683 108.1615 213.1580 347.2217 349.5044 394.9612 1.000000 0.825000 0.000000 101.8749 105.3626 214.4342 347.3805 349.2631 397.6876 1.000000 0.850000 0.000000 100.0760 102.7762 215.5782 347.5647 349.0355 400.1279 1.000000 0.875000 0.000000 98.5025 100.4643 216.5733 347.7546 348.8283 402.2487 1.000000 0.900000 0.000000 97.1804 98.4841 217.4059 347.9333 348.6482 404.0219 1.000000 0.925000 0.000000 96.1306 96.8861 218.0649 348.0868 348.5012 405.4246 1.000000 0.950000 0.000000 95.3694 95.7124 218.5417 348.2042 348.3924 406.4390 1.000000 0.975000 0.000000 94.9081 94.9950 218.8302 348.2778 348.3254 407.0526 1.000000 1.000000 0.000000 94.7535 94.7535 218.9268 348.3029 348.3029 407.2580 0.975000 0.975000 0.000000 94.7695 95.5244 218.7340 348.2833 348.3171 406.8486 0.950000 0.950000 0.000000 94.8152 97.7627 218.1634 348.2209 348.3606 405.6421 0.925000 0.925000 0.000000 94.8851 101.2621 217.2371 348.1051 348.4358 403.7022 0.900000 0.900000 0.000000 94.9698 105.7266 215.9915 347.9205 348.5464 401.1327 0.875000 0.875000 0.000000 95.0569 110.8172 214.4758 347.6496 348.6970 398.0726 0.850000 0.850000 0.000000 95.1313 116.1897 212.7507 347.2770 348.8930 394.6896 0.825000 0.825000 0.000000 95.1759 121.5174 210.8860 346.7954 349.1398 391.1693 0.800000 0.800000 0.000000 95.1720 126.5056 208.9564 346.2131 349.4429 387.7014 0.775000 0.775000 0.000000 95.0995 130.9010 207.0341 345.5617 349.8068 384.4620 0.750000 0.750000 0.000000 94.9374 134.5043 205.1767 344.9042 350.2353 381.5951 0.725000 0.725000 0.000000 94.6641 137.1841 203.4120 344.3362 350.7314 379.1981 0.700000 0.700000 0.000000 94.2573 138.8895 201.7235 343.9782 351.2963 377.3159 0.675000 0.675000 0.000000 93.6950 139.6513 200.0468 343.9587 351.9306 375.9469 0.650000 0.650000 0.000000 92.9551 139.5655 198.2817 344.3922 352.6336 375.0552 0.625000 0.625000 0.000000 92.0166 138.7628 196.3147 345.3596 353.4035 374.5861 0.600000 0.600000 0.000000 90.8597 137.3745 194.0448 346.8956 354.2375 374.4797 0.575000 0.575000 0.000000 89.4665 135.5075 191.3984 348.9832 355.1322 374.6822 0.550000 0.550000 0.000000 87.8220 133.2316 188.3337 351.5503 356.0831 375.1586 0.525000 0.525000 0.000000 85.9143 130.5795 184.8355 354.4662 357.0855 375.9068 0.500000 0.500000 0.000000 83.7352 127.5536 180.9059 357.5357 358.1338 376.9747 0.475000 0.475000 0.000000 81.2810 124.1374 176.5550 359.2219 360.5006 378.4688 0.450000 0.450000 0.000000 78.5521 120.3057 171.7922 360.3433 363.0795 380.5226 0.425000 0.425000 0.000000 75.5536 116.0350 166.6205 361.4907 365.0749 383.1977 0.400000 0.400000 0.000000 72.2947 111.3099 161.0330 362.6564 366.4690 386.3928 0.375000 0.375000 0.000000 68.7887 106.1274 155.0119 363.8320 367.3895 389.8817 0.350000 0.350000 0.000000 65.0521 100.4992 148.5290 365.0085 368.0031 393.4215 0.325000 0.325000 0.000000 61.1045 94.4514 141.5489 366.1763 368.4535 396.8143 0.300000 0.300000 0.000000 56.9672 88.0233 134.0324 367.3250 368.8482 399.9186 0.275000 0.275000 0.000000 52.6632 81.2650 125.9414 368.4437 369.2624 402.6428 0.250000 0.250000 0.000000 48.2155 74.2342 117.2436 369.5209 369.7434 404.9368 0.225000 0.225000 0.000000 43.6471 66.9924 107.9171 370.3143 370.5447 406.7853 0.200000 0.200000 0.000000 38.9798 59.6013 97.9539 370.9764 371.5030 408.2018 0.175000 0.175000 0.000000 34.2338 52.1190 87.3627 371.7124 372.3837 409.2236 0.150000 0.150000 0.000000 29.4271 44.5955 76.1700 372.4899 373.1753 409.9051 0.125000 0.125000 0.000000 24.5750 37.0718 64.4205 373.2661 373.8665 410.3126 0.100000 0.100000 0.000000 19.6905 29.5760 52.1764 373.9925 374.4472 410.5171 0.075000 0.075000 0.000000 14.7836 22.1236 39.5157 374.6201 374.9087 410.5887 0.050000 0.050000 0.000000 9.8623 14.7171 26.5300 375.1046 375.2438 410.5897 0.025000 0.025000 0.000000 4.9317 7.3481 13.3211 375.4105 375.4470 410.5692 0.000000 0.000000 0.000000 -0.0000 0.0000 0.0000 375.5151 375.5151 410.5587 0.012500 0.012500 0.012500 3.4544 3.4544 8.5473 375.4850 375.4850 410.5576 0.025000 0.025000 0.025000 6.9011 6.9011 17.0768 375.3946 375.3946 410.5537 0.037500 0.037500 0.037500 10.3365 10.3365 25.5724 375.2449 375.2449 410.5453 0.050000 0.050000 0.050000 13.7517 13.7517 34.0164 375.0370 375.0370 410.5295 0.062500 0.062500 0.062500 17.1398 17.1398 42.3924 374.7728 374.7728 410.5025 0.075000 0.075000 0.075000 20.4932 20.4932 50.6844 374.4545 374.4545 410.4595 0.087500 0.087500 0.087500 23.8039 23.8039 58.8773 374.0852 374.0852 410.3950 0.100000 0.100000 0.100000 27.0634 27.0634 66.9565 373.6682 373.6682 410.3028 0.112500 0.112500 0.112500 30.2625 30.2625 74.9085 373.2080 373.2080 410.1765 0.125000 0.125000 0.125000 33.3917 33.3917 82.7208 372.7092 372.7092 410.0093 0.137500 0.137500 0.137500 36.4407 36.4407 90.3818 372.1774 372.1774 409.7942 0.150000 0.150000 0.150000 39.3992 39.3992 97.8813 371.6186 371.6186 409.5246 0.162500 0.162500 0.162500 42.2562 42.2562 105.2097 371.0395 371.0395 409.1941 0.175000 0.175000 0.175000 45.0008 45.0008 112.3591 370.4472 370.4472 408.7969 0.187500 0.187500 0.187500 47.6221 47.6221 119.3222 369.8494 369.8494 408.3277 0.200000 0.200000 0.200000 50.1094 50.1094 126.0931 369.2537 369.2537 407.7824 0.212500 0.212500 0.212500 52.4524 52.4524 132.6663 368.6681 368.6681 407.1577 0.225000 0.225000 0.225000 54.6416 54.6416 139.0376 368.1003 368.1003 406.4514 0.237500 0.237500 0.237500 56.6685 56.6685 145.2029 367.5579 367.5579 405.6628 0.250000 0.250000 0.250000 58.5259 58.5259 151.1588 367.0478 367.0478 404.7925 0.262500 0.262500 0.262500 60.2079 60.2079 156.9021 366.5763 366.5763 403.8427 0.275000 0.275000 0.275000 61.7108 61.7108 162.4294 366.1489 366.1489 402.8172 0.287500 0.287500 0.287500 63.0327 63.0327 167.7371 365.7697 365.7697 401.7215 0.300000 0.300000 0.300000 64.1742 64.1742 172.8211 365.4418 365.4418 400.5629 0.312500 0.312500 0.312500 65.1385 65.1385 177.6765 365.1667 365.1667 399.3505 0.325000 0.325000 0.325000 65.9311 65.9311 182.2977 364.9446 364.9446 398.0952 0.337500 0.337500 0.337500 66.5604 66.5604 186.6775 364.7742 364.7742 396.8099 0.350000 0.350000 0.350000 67.0374 67.0374 190.8080 364.6529 364.6529 395.5089 0.362500 0.362500 0.362500 67.3757 67.3757 194.6794 364.5764 364.5764 394.2084 0.375000 0.375000 0.375000 67.5910 67.5910 198.2812 364.5398 364.5398 392.9260 0.387500 0.387500 0.387500 67.7008 67.7008 201.6010 364.5368 364.5368 391.6806 0.400000 0.400000 0.400000 67.7245 67.7245 204.6258 364.5607 364.5607 390.4919 0.412500 0.412500 0.412500 67.6818 67.6818 207.3414 364.6043 364.6043 389.3801 0.425000 0.425000 0.425000 67.5932 67.5932 209.7335 364.6604 364.6604 388.3653 0.437500 0.437500 0.437500 67.4782 67.4782 211.7878 364.7218 364.7218 387.4671 0.450000 0.450000 0.450000 67.3553 67.3553 213.4905 364.7821 364.7821 386.7038 0.462500 0.462500 0.462500 67.2411 67.2411 214.8292 364.8355 364.8355 386.0917 0.475000 0.475000 0.475000 67.1491 67.1491 215.7936 364.8772 364.8772 385.6441 0.487500 0.487500 0.487500 67.0897 67.0897 216.3755 364.9037 364.9037 385.3713 0.500000 0.500000 0.500000 67.0691 67.0691 216.5700 364.9127 364.9127 385.2797 PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.2.20000644000175000017500000002153312341332531023230 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 0.44s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 6 total cpu time : 0.5 secs av.it.: 6.9 thresh= 5.115E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.296E-10 iter # 7 total cpu time : 0.5 secs av.it.: 7.6 thresh= 1.515E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.880E-11 iter # 8 total cpu time : 0.6 secs av.it.: 7.5 thresh= 4.336E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.379E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.50s CPU 0.57s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.10s CPU 0.13s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.10s CPU 0.13s WALL ( 1 calls) solve_linter : 0.10s CPU 0.13s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.10s CPU 0.13s WALL ( 1 calls) solve_linter : 0.10s CPU 0.13s WALL ( 1 calls) solve_linter : 0.10s CPU 0.13s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.07s CPU 0.09s WALL ( 30 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 3 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 3 calls) cgsolve : 0.07s CPU 0.09s WALL ( 30 calls) ch_psi : 0.07s CPU 0.09s WALL ( 263 calls) ch_psi : 0.07s CPU 0.09s WALL ( 263 calls) h_psiq : 0.06s CPU 0.08s WALL ( 263 calls) last : 0.01s CPU 0.01s WALL ( 263 calls) h_psiq : 0.06s CPU 0.08s WALL ( 263 calls) firstfft : 0.03s CPU 0.03s WALL ( 923 calls) secondfft : 0.03s CPU 0.03s WALL ( 923 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 263 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 606 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.06s CPU 0.08s WALL ( 2326 calls) davcio : 0.00s CPU 0.00s WALL ( 204 calls) write_rec : 0.00s CPU 0.01s WALL ( 4 calls) PHONON : 0.50s CPU 0.57s WALL This run was terminated on: 10:46:45 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dyn40000644000175000017500000002007212341332531021616 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.19409341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29828038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409341 0.00000000 1 2 -0.10075582 0.10075582 -0.00000000 0.00000000 -0.07751832 -0.07751832 -0.00000000 0.00000000 -0.13097206 0.13097206 0.00000000 -0.00000000 -0.07751832 -0.07751832 -0.00000000 -0.00000000 -0.10075582 0.10075582 2 1 -0.10075582 -0.10075582 -0.00000000 -0.00000000 -0.07751832 0.07751832 -0.00000000 -0.00000000 -0.13097206 -0.13097206 0.00000000 0.00000000 -0.07751832 0.07751832 -0.00000000 0.00000000 -0.10075582 -0.10075582 2 2 0.21594975 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27124782 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.21594975 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.29828038 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.19409341 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.19409341 0.00000000 1 2 -0.13097206 -0.13097206 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.10075582 -0.10075582 -0.07751832 0.07751832 -0.00000000 -0.00000000 -0.07751832 0.07751832 -0.10075582 -0.10075582 2 1 -0.13097206 0.13097206 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.10075582 0.10075582 -0.07751832 -0.07751832 -0.00000000 0.00000000 -0.07751832 -0.07751832 -0.10075582 0.10075582 2 2 0.27124782 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.21594975 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.21594975 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.19409341 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.19409341 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.29828038 0.00000000 1 2 -0.10075582 -0.10075582 -0.07751832 0.07751832 -0.00000000 -0.00000000 -0.07751832 0.07751832 -0.10075582 -0.10075582 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.13097206 -0.13097206 2 1 -0.10075582 0.10075582 -0.07751832 -0.07751832 -0.00000000 0.00000000 -0.07751832 -0.07751832 -0.10075582 0.10075582 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.13097206 0.13097206 2 2 0.21594975 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21594975 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.27124782 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.29828038 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.19409341 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.19409341 0.00000000 1 2 -0.13097206 0.13097206 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.10075582 0.10075582 -0.07751832 -0.07751832 0.00000000 -0.00000000 -0.07751832 -0.07751832 -0.10075582 0.10075582 2 1 -0.13097206 -0.13097206 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.10075582 -0.10075582 -0.07751832 0.07751832 0.00000000 0.00000000 -0.07751832 0.07751832 -0.10075582 -0.10075582 2 2 0.27124782 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.21594975 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.21594975 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.19409341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29828038 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19409341 0.00000000 1 2 -0.10075582 -0.10075582 -0.00000000 0.00000000 -0.07751832 0.07751832 0.00000000 -0.00000000 -0.13097206 -0.13097206 -0.00000000 0.00000000 -0.07751832 0.07751832 -0.00000000 0.00000000 -0.10075582 -0.10075582 2 1 -0.10075582 0.10075582 -0.00000000 -0.00000000 -0.07751832 -0.07751832 0.00000000 0.00000000 -0.13097206 0.13097206 -0.00000000 0.00000000 -0.07751832 -0.07751832 -0.00000000 -0.00000000 -0.10075582 0.10075582 2 2 0.21594975 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.27124782 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.21594975 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.19409341 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.19409341 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.29828038 0.00000000 1 2 -0.10075582 0.10075582 -0.07751832 -0.07751832 0.00000000 -0.00000000 -0.07751832 -0.07751832 -0.10075582 0.10075582 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.13097206 0.13097206 2 1 -0.10075582 -0.10075582 -0.07751832 0.07751832 0.00000000 0.00000000 -0.07751832 0.07751832 -0.10075582 -0.10075582 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.13097206 -0.13097206 2 2 0.21594975 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.21594975 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.27124782 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.425245 [THz] = 80.897459 [cm-1] ( -0.085126 -0.359148 0.000000 0.000000 0.517064 -0.306241 ) ( 0.245761 -0.607160 0.000000 0.000000 0.271267 0.000000 ) omega( 2) = 2.425245 [THz] = 80.897459 [cm-1] ( 0.364387 0.477871 0.000000 -0.000000 0.213660 -0.300970 ) ( -0.101780 0.251449 0.000000 0.000000 0.655013 0.000000 ) omega( 3) = 4.608999 [THz] = 153.739673 [cm-1] ( 0.000000 -0.000000 0.452099 -0.387256 -0.000000 0.000000 ) ( 0.000000 -0.000000 0.801130 0.061890 -0.000000 0.000000 ) omega( 4) = 10.666369 [THz] = 355.791757 [cm-1] ( 0.444736 0.529342 -0.000000 -0.000000 -0.483187 0.418094 ) ( 0.027040 -0.334773 -0.000000 0.000000 0.030487 0.000000 ) omega( 5) = 10.666369 [THz] = 355.791757 [cm-1] ( 0.447958 0.455638 -0.000000 0.000000 0.485910 -0.491818 ) ( 0.002455 -0.030388 -0.000000 -0.000000 -0.335863 0.000000 ) omega( 6) = 12.370548 [THz] = 412.637058 [cm-1] ( -0.000000 0.000000 -0.299353 0.918662 -0.000000 0.000000 ) ( 0.000000 0.000000 0.229778 -0.116833 0.000000 -0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.dyn70000644000175000017500000001166312341332531021627 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.18683048 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33868760 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.18683048 0.00000000 1 2 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.16880219 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.16880219 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 2 1 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.16880219 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.16880219 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 2 2 0.22039194 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27216088 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.22039194 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.18683048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18683048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.33868760 0.00000000 1 2 0.00000000 0.00000000 -0.16880219 0.00000000 0.00000000 0.00000000 -0.16880219 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 2 1 0.00000000 0.00000000 -0.16880219 -0.00000000 0.00000000 0.00000000 -0.16880219 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 2 2 0.22039194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22039194 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.27216088 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.33868760 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.18683048 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18683048 0.00000000 1 2 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.16880219 0.00000000 -0.00000000 -0.00000000 -0.16880219 0.00000000 -0.00000000 -0.00000000 2 1 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.16880219 -0.00000000 -0.00000000 -0.00000000 -0.16880219 -0.00000000 -0.00000000 -0.00000000 2 2 0.27216088 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.22039194 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.22039194 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.848268 [THz] = 95.007982 [cm-1] ( 0.705291 0.000000 0.000000 0.000000 -0.061348 0.000000 ) ( -0.061201 0.000000 -0.000000 0.000000 0.703602 0.000000 ) omega( 2) = 2.848268 [THz] = 95.007982 [cm-1] ( 0.061348 -0.000000 0.000000 -0.000000 0.705291 -0.000000 ) ( 0.703602 -0.000000 0.000000 -0.000000 0.061201 -0.000000 ) omega( 3) = 6.567861 [THz] = 219.080259 [cm-1] ( -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 -1.000000 0.000000 -0.000000 0.000000 ) omega( 4) = 10.442608 [THz] = 348.327917 [cm-1] ( 0.713473 0.000000 0.000000 0.000000 0.612921 0.000000 ) ( -0.221253 0.000000 0.000000 0.000000 -0.257551 0.000000 ) omega( 5) = 10.442608 [THz] = 348.327917 [cm-1] ( 0.612921 0.000000 0.000000 0.000000 -0.713473 0.000000 ) ( 0.257551 0.000000 0.000000 0.000000 -0.221253 0.000000 ) omega( 6) = 12.209241 [THz] = 407.256436 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.8.20000644000175000017500000001512312341332531023234 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Done Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.33s CPU 0.37s WALL Not diagonalizing because representation 0 is not done PHONON : 0.33s CPU 0.37s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.33s CPU 0.37s WALL This run was terminated on: 10:47:49 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.5.30000644000175000017500000002252512341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.48s CPU 0.52s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.7 thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-04 iter # 3 total cpu time : 0.7 secs av.it.: 7.8 thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06 iter # 4 total cpu time : 0.8 secs av.it.: 8.4 thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.384E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.8 thresh= 7.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.589E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.5 thresh= 2.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-11 iter # 7 total cpu time : 1.1 secs av.it.: 8.4 thresh= 3.554E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.897E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.92s CPU 1.08s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.44s CPU 0.55s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.44s CPU 0.55s WALL ( 1 calls) solve_linter : 0.44s CPU 0.55s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.44s CPU 0.55s WALL ( 1 calls) solve_linter : 0.44s CPU 0.55s WALL ( 1 calls) solve_linter : 0.44s CPU 0.55s WALL ( 1 calls) ortho : 0.01s CPU 0.00s WALL ( 120 calls) cgsolve : 0.35s CPU 0.44s WALL ( 120 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) vpsifft : 0.03s CPU 0.04s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 6 calls) cgsolve : 0.35s CPU 0.44s WALL ( 120 calls) ch_psi : 0.34s CPU 0.42s WALL ( 1164 calls) ch_psi : 0.34s CPU 0.42s WALL ( 1164 calls) h_psiq : 0.31s CPU 0.38s WALL ( 1164 calls) last : 0.03s CPU 0.03s WALL ( 1164 calls) h_psiq : 0.31s CPU 0.38s WALL ( 1164 calls) firstfft : 0.13s CPU 0.16s WALL ( 4230 calls) secondfft : 0.13s CPU 0.16s WALL ( 4230 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1164 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 2488 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.30s CPU 0.36s WALL ( 10380 calls) davcio : 0.00s CPU 0.00s WALL ( 708 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.92s CPU 1.08s WALL This run was terminated on: 10:47:18 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.7.50000644000175000017500000000456212341332531022473 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:46:22 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.3.40000644000175000017500000003715312341332531022470 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/3.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 To be done Compute atoms: 1, PHONON : 0.33s CPU 0.36s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 4.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.481E-07 iter # 2 total cpu time : 0.5 secs av.it.: 8.9 thresh= 3.849E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.861E-09 iter # 3 total cpu time : 0.5 secs av.it.: 8.9 thresh= 9.413E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.467E-10 iter # 4 total cpu time : 0.6 secs av.it.: 9.0 thresh= 1.211E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.519E-12 iter # 5 total cpu time : 0.6 secs av.it.: 8.3 thresh= 2.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.655E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.04s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.04s CPU 0.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 45 calls) cegterg : 0.04s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 0.03s CPU 0.04s WALL ( 136 calls) g_psi : 0.00s CPU 0.00s WALL ( 116 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 126 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 607 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1138 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.15s CPU 0.17s WALL ( 5194 calls) davcio : 0.00s CPU 0.00s WALL ( 246 calls) Parallel routines fft_scatter : 0.03s CPU 0.05s WALL ( 5246 calls) PHONON : 0.52s CPU 0.61s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.19s CPU 0.25s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.19s CPU 0.25s WALL ( 1 calls) solve_linter : 0.19s CPU 0.24s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.19s CPU 0.25s WALL ( 1 calls) solve_linter : 0.19s CPU 0.24s WALL ( 1 calls) solve_linter : 0.19s CPU 0.24s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 50 calls) cgsolve : 0.13s CPU 0.17s WALL ( 50 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 50 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.13s CPU 0.17s WALL ( 50 calls) ch_psi : 0.12s CPU 0.16s WALL ( 471 calls) ch_psi : 0.12s CPU 0.16s WALL ( 471 calls) h_psiq : 0.11s CPU 0.15s WALL ( 471 calls) last : 0.01s CPU 0.01s WALL ( 471 calls) h_psiq : 0.11s CPU 0.15s WALL ( 471 calls) firstfft : 0.04s CPU 0.06s WALL ( 1669 calls) secondfft : 0.06s CPU 0.06s WALL ( 1669 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 607 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 50 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1138 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.15s CPU 0.17s WALL ( 5194 calls) davcio : 0.00s CPU 0.00s WALL ( 246 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.52s CPU 0.61s WALL This run was terminated on: 10:45:38 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.8.50000644000175000017500000001512312341332531023237 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Done Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.36s CPU 0.38s WALL Not diagonalizing because representation 0 is not done PHONON : 0.36s CPU 0.38s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.36s CPU 0.38s WALL This run was terminated on: 10:47:54 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.444.fc0000644000175000017500000022711412341332531021650 0ustar mbamba 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 T 13.7422664 -0.0000000 0.0000000 -0.0000000 13.7422664 -0.0000000 0.0000000 -0.0000000 13.7422664 1 2.5582568 0.0000000 0.0000000 0.0000000 2.5582568 -0.0000000 0.0000000 -0.0000000 2.5582568 2 -2.5582568 0.0000000 0.0000000 0.0000000 -2.5582568 0.0000000 -0.0000000 -0.0000000 -2.5582568 4 4 4 1 1 1 1 1 1 1 2.24379482549E-01 2 1 1 -6.26603603337E-03 3 1 1 6.56971240450E-05 4 1 1 -6.26603603337E-03 1 2 1 1.16712501454E-02 2 2 1 -6.20587050165E-04 3 2 1 -2.58188837776E-04 4 2 1 -6.26603603337E-03 1 3 1 4.18882527315E-03 2 3 1 -6.20587050165E-04 3 3 1 6.56971240450E-05 4 3 1 -6.20587050165E-04 1 4 1 1.16712501454E-02 2 4 1 -6.26603603337E-03 3 4 1 -2.58188837776E-04 4 4 1 -6.20587050165E-04 1 1 2 -6.26603603337E-03 2 1 2 -2.58188837776E-04 3 1 2 -6.20587050165E-04 4 1 2 1.16712501454E-02 1 2 2 -6.20587050165E-04 2 2 2 -3.22957937980E-04 3 2 2 -6.20587050165E-04 4 2 2 -1.58232025098E-04 1 3 2 -6.20587050165E-04 2 3 2 -2.58188837776E-04 3 3 2 -2.62673753072E-04 4 3 2 -2.64898800297E-04 1 4 2 -6.26603603337E-03 2 4 2 -4.92936393932E-04 3 4 2 -2.62673753072E-04 4 4 2 -1.58232025098E-04 1 1 3 6.56971240450E-05 2 1 3 -6.20587050165E-04 3 1 3 4.18882527315E-03 4 1 3 -6.20587050165E-04 1 2 3 -2.58188837776E-04 2 2 3 -6.20587050165E-04 3 2 3 -2.64898800297E-04 4 2 3 -2.62673753072E-04 1 3 3 6.56971240450E-05 2 3 3 -2.62673753072E-04 3 3 3 -4.46769408403E-04 4 3 3 -2.62673753072E-04 1 4 3 -2.58188837776E-04 2 4 3 -2.62673753072E-04 3 4 3 -2.64898800297E-04 4 4 3 -6.20587050165E-04 1 1 4 -6.26603603337E-03 2 1 4 1.16712501454E-02 3 1 4 -6.20587050165E-04 4 1 4 -2.58188837776E-04 1 2 4 -6.26603603337E-03 2 2 4 -1.58232025098E-04 3 2 4 -2.62673753072E-04 4 2 4 -4.92936393932E-04 1 3 4 -6.20587050165E-04 2 3 4 -2.64898800297E-04 3 3 4 -2.62673753072E-04 4 3 4 -2.58188837776E-04 1 4 4 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-1.85595060309E-03 2 4 4 -6.93055119458E-04 3 4 4 9.56817153125E-04 4 4 4 5.17642477872E-04 3 3 2 2 1 1 1 2.33360483955E-01 2 1 1 -3.78980556462E-03 3 1 1 -1.52060584471E-03 4 1 1 -3.78980556462E-03 1 2 1 -3.78980556462E-03 2 2 1 -1.40127431526E-04 3 2 1 1.08674668585E-04 4 2 1 3.03851592662E-03 1 3 1 -1.52060584471E-03 2 3 1 1.08674668585E-04 3 3 1 1.16912667940E-03 4 3 1 1.08674668585E-04 1 4 1 -3.78980556462E-03 2 4 1 3.03851592662E-03 3 4 1 1.08674668585E-04 4 4 1 -1.40127431526E-04 1 1 2 3.03851592662E-03 2 1 2 1.08674668585E-04 3 1 2 -1.40127431526E-04 4 1 2 -3.78980556462E-03 1 2 2 1.08674668585E-04 2 2 2 9.84940932698E-05 3 2 2 1.08674668585E-04 4 2 2 -1.12558118848E-04 1 3 2 -1.40127431526E-04 2 3 2 1.08674668585E-04 3 3 2 -1.97853019047E-04 4 3 2 -1.59707843222E-05 1 4 2 -3.78980556462E-03 2 4 2 -1.12558118848E-04 3 4 2 -1.59707843222E-05 4 4 2 2.75345637318E-04 1 1 3 1.16912667940E-03 2 1 3 1.08674668585E-04 3 1 3 -1.52060584471E-03 4 1 3 1.08674668585E-04 1 2 3 1.08674668585E-04 2 2 3 -1.40127431526E-04 3 2 3 -1.59707843222E-05 4 2 3 -1.97853019047E-04 1 3 3 -1.52060584471E-03 2 3 3 -1.59707843222E-05 3 3 3 6.37871997847E-04 4 3 3 -1.59707843222E-05 1 4 3 1.08674668585E-04 2 4 3 -1.97853019047E-04 3 4 3 -1.59707843222E-05 4 4 3 -1.40127431526E-04 1 1 4 3.03851592662E-03 2 1 4 -3.78980556462E-03 3 1 4 -1.40127431526E-04 4 1 4 1.08674668585E-04 1 2 4 -3.78980556462E-03 2 2 4 2.75345637318E-04 3 2 4 -1.59707843222E-05 4 2 4 -1.12558118848E-04 1 3 4 -1.40127431526E-04 2 3 4 -1.59707843222E-05 3 3 4 -1.97853019047E-04 4 3 4 1.08674668585E-04 1 4 4 1.08674668585E-04 2 4 4 -1.12558118848E-04 3 4 4 1.08674668585E-04 4 4 4 9.84940932698E-05 PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.4.10000644000175000017500000002221512341332531023227 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU 0.46s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 5 total cpu time : 0.5 secs av.it.: 8.6 thresh= 1.609E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.580E-11 iter # 6 total cpu time : 0.6 secs av.it.: 8.3 thresh= 8.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.532E-10 iter # 7 total cpu time : 0.6 secs av.it.: 6.9 thresh= 1.238E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.765E-11 iter # 8 total cpu time : 0.7 secs av.it.: 7.3 thresh= 5.258E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.099E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.56s CPU 0.67s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.21s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.21s WALL ( 1 calls) solve_linter : 0.15s CPU 0.21s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.21s WALL ( 1 calls) solve_linter : 0.15s CPU 0.21s WALL ( 1 calls) solve_linter : 0.15s CPU 0.21s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.10s CPU 0.16s WALL ( 48 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.01s WALL ( 48 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) cgsolve : 0.10s CPU 0.16s WALL ( 48 calls) ch_psi : 0.10s CPU 0.15s WALL ( 440 calls) ch_psi : 0.10s CPU 0.15s WALL ( 440 calls) h_psiq : 0.09s CPU 0.13s WALL ( 440 calls) last : 0.01s CPU 0.01s WALL ( 440 calls) h_psiq : 0.09s CPU 0.13s WALL ( 440 calls) firstfft : 0.04s CPU 0.06s WALL ( 1562 calls) secondfft : 0.03s CPU 0.06s WALL ( 1562 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 440 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 976 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.09s CPU 0.13s WALL ( 3892 calls) davcio : 0.00s CPU 0.00s WALL ( 312 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.56s CPU 0.67s WALL This run was terminated on: 10:47: 2 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.3.60000644000175000017500000000456212341332531022470 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.14s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.14s CPU 0.17s WALL This run was terminated on: 10:45:40 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dyn50000644000175000017500000006554412341332531021634 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.20166272 0.00000000 -0.01029483 -0.01350067 0.00835856 0.00000000 -0.01029483 0.01350067 0.27605133 0.00000000 -0.01029483 0.01350067 0.00835856 0.00000000 -0.01029483 -0.01350067 0.20166272 0.00000000 1 2 -0.05022693 0.04954157 -0.03454063 0.04728307 -0.03788818 -0.12274255 -0.03886597 0.03772691 -0.06096521 0.06128624 -0.03886597 0.03772691 -0.03788818 -0.12274255 -0.03454063 0.04728307 -0.05022693 0.04954157 2 1 -0.05022693 -0.04954157 -0.03886597 -0.03772691 -0.03788818 0.12274255 -0.03454063 -0.04728307 -0.06096521 -0.06128624 -0.03454063 -0.04728307 -0.03788818 0.12274255 -0.03886597 -0.03772691 -0.05022693 -0.04954157 2 2 0.22695864 0.00000000 -0.00966632 -0.01148885 0.01555134 0.00000000 -0.00966632 0.01148885 0.25763002 0.00000000 -0.00966632 0.01148885 0.01555134 0.00000000 -0.00966632 -0.01148885 0.22695864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.20166272 -0.00000000 -0.01029483 0.01350067 0.00835856 -0.00000000 -0.01029483 -0.01350067 0.27605133 -0.00000000 -0.01029483 -0.01350067 0.00835856 -0.00000000 -0.01029483 0.01350067 0.20166272 -0.00000000 1 2 -0.05022693 -0.04954157 -0.03454063 -0.04728307 -0.03788818 0.12274255 -0.03886597 -0.03772691 -0.06096521 -0.06128624 -0.03886597 -0.03772691 -0.03788818 0.12274255 -0.03454063 -0.04728307 -0.05022693 -0.04954157 2 1 -0.05022693 0.04954157 -0.03886597 0.03772691 -0.03788818 -0.12274255 -0.03454063 0.04728307 -0.06096521 0.06128624 -0.03454063 0.04728307 -0.03788818 -0.12274255 -0.03886597 0.03772691 -0.05022693 0.04954157 2 2 0.22695864 -0.00000000 -0.00966632 0.01148885 0.01555134 -0.00000000 -0.00966632 -0.01148885 0.25763002 -0.00000000 -0.00966632 -0.01148885 0.01555134 -0.00000000 -0.00966632 0.01148885 0.22695864 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.20166272 0.00000000 0.01029483 0.01350067 0.00835856 0.00000000 0.01029483 -0.01350067 0.27605133 0.00000000 0.01029483 -0.01350067 0.00835856 0.00000000 0.01029483 0.01350067 0.20166272 0.00000000 1 2 0.04954157 0.05022693 -0.04728307 -0.03454063 -0.12274255 0.03788818 -0.03772691 -0.03886597 0.06128624 0.06096521 -0.03772691 -0.03886597 -0.12274255 0.03788818 -0.04728307 -0.03454063 0.04954157 0.05022693 2 1 0.04954157 -0.05022693 -0.03772691 0.03886597 -0.12274255 -0.03788818 -0.04728307 0.03454063 0.06128624 -0.06096521 -0.04728307 0.03454063 -0.12274255 -0.03788818 -0.03772691 0.03886597 0.04954157 -0.05022693 2 2 0.22695864 0.00000000 0.00966632 0.01148885 0.01555134 0.00000000 0.00966632 -0.01148885 0.25763002 0.00000000 0.00966632 -0.01148885 0.01555134 0.00000000 0.00966632 0.01148885 0.22695864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.20166272 -0.00000000 0.01029483 -0.01350067 0.00835856 -0.00000000 0.01029483 0.01350067 0.27605133 -0.00000000 0.01029483 0.01350067 0.00835856 -0.00000000 0.01029483 -0.01350067 0.20166272 -0.00000000 1 2 0.04954157 -0.05022693 -0.04728307 0.03454063 -0.12274255 -0.03788818 -0.03772691 0.03886597 0.06128624 -0.06096521 -0.03772691 0.03886597 -0.12274255 -0.03788818 -0.04728307 0.03454063 0.04954157 -0.05022693 2 1 0.04954157 0.05022693 -0.03772691 -0.03886597 -0.12274255 0.03788818 -0.04728307 -0.03454063 0.06128624 0.06096521 -0.04728307 -0.03454063 -0.12274255 0.03788818 -0.03772691 -0.03886597 0.04954157 0.05022693 2 2 0.22695864 -0.00000000 0.00966632 -0.01148885 0.01555134 -0.00000000 0.00966632 0.01148885 0.25763002 -0.00000000 0.00966632 0.01148885 0.01555134 -0.00000000 0.00966632 -0.01148885 0.22695864 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.27605133 0.00000000 -0.01029483 0.01350067 0.01029483 -0.01350067 -0.01029483 -0.01350067 0.20166272 0.00000000 -0.00835856 0.00000000 0.01029483 0.01350067 -0.00835856 0.00000000 0.20166272 0.00000000 1 2 -0.06128624 -0.06096521 -0.03772691 -0.03886597 0.03772691 0.03886597 -0.04728307 -0.03454063 -0.04954157 -0.05022693 -0.12274255 0.03788818 0.04728307 0.03454063 -0.12274255 0.03788818 -0.04954157 -0.05022693 2 1 -0.06128624 0.06096521 -0.04728307 0.03454063 0.04728307 -0.03454063 -0.03772691 0.03886597 -0.04954157 0.05022693 -0.12274255 -0.03788818 0.03772691 -0.03886597 -0.12274255 -0.03788818 -0.04954157 0.05022693 2 2 0.25763002 0.00000000 -0.00966632 0.01148885 0.00966632 -0.01148885 -0.00966632 -0.01148885 0.22695864 0.00000000 -0.01555134 0.00000000 0.00966632 0.01148885 -0.01555134 0.00000000 0.22695864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.27605133 -0.00000000 -0.01029483 -0.01350067 0.01029483 0.01350067 -0.01029483 0.01350067 0.20166272 -0.00000000 -0.00835856 -0.00000000 0.01029483 -0.01350067 -0.00835856 -0.00000000 0.20166272 -0.00000000 1 2 -0.06128624 0.06096521 -0.03772691 0.03886597 0.03772691 -0.03886597 -0.04728307 0.03454063 -0.04954157 0.05022693 -0.12274255 -0.03788818 0.04728307 -0.03454063 -0.12274255 -0.03788818 -0.04954157 0.05022693 2 1 -0.06128624 -0.06096521 -0.04728307 -0.03454063 0.04728307 0.03454063 -0.03772691 -0.03886597 -0.04954157 -0.05022693 -0.12274255 0.03788818 0.03772691 0.03886597 -0.12274255 0.03788818 -0.04954157 -0.05022693 2 2 0.25763002 -0.00000000 -0.00966632 -0.01148885 0.00966632 0.01148885 -0.00966632 0.01148885 0.22695864 -0.00000000 -0.01555134 -0.00000000 0.00966632 -0.01148885 -0.01555134 -0.00000000 0.22695864 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.20166272 0.00000000 -0.00835856 0.00000000 0.01029483 0.01350067 -0.00835856 0.00000000 0.20166272 0.00000000 -0.01029483 -0.01350067 0.01029483 -0.01350067 -0.01029483 0.01350067 0.27605133 0.00000000 1 2 -0.04954157 -0.05022693 -0.12274255 0.03788818 0.04728307 0.03454063 -0.12274255 0.03788818 -0.04954157 -0.05022693 -0.04728307 -0.03454063 0.03772691 0.03886597 -0.03772691 -0.03886597 -0.06128624 -0.06096521 2 1 -0.04954157 0.05022693 -0.12274255 -0.03788818 0.03772691 -0.03886597 -0.12274255 -0.03788818 -0.04954157 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-0.03772691 -0.05022693 -0.04954157 -0.03788818 0.12274255 -0.03886597 -0.03772691 -0.03788818 0.12274255 -0.05022693 -0.04954157 2 2 0.25763002 0.00000000 -0.00966632 0.01148885 -0.00966632 0.01148885 -0.00966632 -0.01148885 0.22695864 0.00000000 0.01555134 0.00000000 -0.00966632 -0.01148885 0.01555134 0.00000000 0.22695864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.27605133 -0.00000000 -0.01029483 -0.01350067 -0.01029483 -0.01350067 -0.01029483 0.01350067 0.20166272 -0.00000000 0.00835856 -0.00000000 -0.01029483 0.01350067 0.00835856 -0.00000000 0.20166272 -0.00000000 1 2 -0.06096521 -0.06128624 -0.03886597 -0.03772691 -0.03886597 -0.03772691 -0.03454063 -0.04728307 -0.05022693 -0.04954157 -0.03788818 0.12274255 -0.03454063 -0.04728307 -0.03788818 0.12274255 -0.05022693 -0.04954157 2 1 -0.06096521 0.06128624 -0.03454063 0.04728307 -0.03454063 0.04728307 -0.03886597 0.03772691 -0.05022693 0.04954157 -0.03788818 -0.12274255 -0.03886597 0.03772691 -0.03788818 -0.12274255 -0.05022693 0.04954157 2 2 0.25763002 -0.00000000 -0.00966632 -0.01148885 -0.00966632 -0.01148885 -0.00966632 0.01148885 0.22695864 -0.00000000 0.01555134 -0.00000000 -0.00966632 0.01148885 0.01555134 -0.00000000 0.22695864 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.27605133 0.00000000 0.01029483 -0.01350067 -0.01029483 0.01350067 0.01029483 0.01350067 0.20166272 0.00000000 -0.00835856 0.00000000 -0.01029483 -0.01350067 -0.00835856 0.00000000 0.20166272 0.00000000 1 2 -0.06128624 -0.06096521 0.03772691 0.03886597 -0.03772691 -0.03886597 0.04728307 0.03454063 -0.04954157 -0.05022693 -0.12274255 0.03788818 -0.04728307 -0.03454063 -0.12274255 0.03788818 -0.04954157 -0.05022693 2 1 -0.06128624 0.06096521 0.04728307 -0.03454063 -0.04728307 0.03454063 0.03772691 -0.03886597 -0.04954157 0.05022693 -0.12274255 -0.03788818 -0.03772691 0.03886597 -0.12274255 -0.03788818 -0.04954157 0.05022693 2 2 0.25763002 0.00000000 0.00966632 -0.01148885 -0.00966632 0.01148885 0.00966632 0.01148885 0.22695864 0.00000000 -0.01555134 0.00000000 -0.00966632 -0.01148885 -0.01555134 0.00000000 0.22695864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.27605133 -0.00000000 0.01029483 0.01350067 -0.01029483 -0.01350067 0.01029483 -0.01350067 0.20166272 -0.00000000 -0.00835856 -0.00000000 -0.01029483 0.01350067 -0.00835856 -0.00000000 0.20166272 -0.00000000 1 2 -0.06128624 0.06096521 0.03772691 -0.03886597 -0.03772691 0.03886597 0.04728307 -0.03454063 -0.04954157 0.05022693 -0.12274255 -0.03788818 -0.04728307 0.03454063 -0.12274255 -0.03788818 -0.04954157 0.05022693 2 1 -0.06128624 -0.06096521 0.04728307 0.03454063 -0.04728307 -0.03454063 0.03772691 0.03886597 -0.04954157 -0.05022693 -0.12274255 0.03788818 -0.03772691 -0.03886597 -0.12274255 0.03788818 -0.04954157 -0.05022693 2 2 0.25763002 -0.00000000 0.00966632 0.01148885 -0.00966632 -0.01148885 0.00966632 -0.01148885 0.22695864 -0.00000000 -0.01555134 -0.00000000 -0.00966632 0.01148885 -0.01555134 -0.00000000 0.22695864 -0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.624855 [THz] = 87.555739 [cm-1] ( 0.035212 -0.491665 -0.000000 0.000000 -0.035212 0.491665 ) ( 0.506977 0.000000 -0.000000 -0.000000 -0.506977 0.000000 ) omega( 2) = 3.807462 [THz] = 127.003259 [cm-1] ( -0.375481 -0.170490 -0.331393 0.158413 -0.375481 -0.170490 ) ( -0.422881 -0.000000 -0.288286 -0.290196 -0.422881 0.000000 ) omega( 3) = 5.905604 [THz] = 196.989747 [cm-1] ( 0.083563 -0.194419 0.164779 0.150833 0.083563 -0.194419 ) ( -0.376543 0.000000 0.470375 0.596416 -0.376543 0.000000 ) omega( 4) = 10.568634 [THz] = 352.531687 [cm-1] ( -0.047675 0.665676 -0.000000 -0.000000 0.047675 -0.665676 ) ( 0.233673 -0.000000 0.000000 -0.000000 -0.233673 0.000000 ) omega( 5) = 10.588206 [THz] = 353.184550 [cm-1] ( -0.485983 -0.463281 0.012357 0.086979 -0.485983 -0.463281 ) ( 0.175704 -0.000000 -0.020142 0.168865 0.175704 0.000000 ) omega( 6) = 11.477000 [THz] = 382.831528 [cm-1] ( 0.056355 0.056747 -0.733030 0.646433 0.056355 0.056747 ) ( 0.071860 0.000000 0.147167 -0.003634 0.071860 -0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.out.5.10000644000175000017500000004616512341332531022472 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/5.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.58s CPU 0.59s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.52 PHONON : 0.65s CPU 0.67s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.06s WALL ( 1 calls) phq_init : 0.05s CPU 0.06s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.07s CPU 0.08s WALL ( 1 calls) phqscf : 0.07s CPU 0.08s WALL ( 2 calls) solve_linter : 0.07s CPU 0.08s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.07s CPU 0.08s WALL ( 3 calls) solve_linter : 0.07s CPU 0.08s WALL ( 2 calls) solve_linter : 0.07s CPU 0.08s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.05s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.05s CPU 0.05s WALL ( 20 calls) ch_psi : 0.05s CPU 0.05s WALL ( 151 calls) ch_psi : 0.05s CPU 0.05s WALL ( 151 calls) h_psiq : 0.05s CPU 0.05s WALL ( 151 calls) last : 0.00s CPU 0.00s WALL ( 151 calls) h_psiq : 0.05s CPU 0.05s WALL ( 151 calls) firstfft : 0.02s CPU 0.02s WALL ( 531 calls) secondfft : 0.02s CPU 0.02s WALL ( 531 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 671 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1022 calls) fft : 0.00s CPU 0.00s WALL ( 10 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.19s CPU 0.18s WALL ( 5450 calls) davcio : 0.00s CPU 0.00s WALL ( 182 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.65s CPU 0.67s WALL This run was terminated on: 10:45:53 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.8.30000644000175000017500000004142512341332531022471 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/8.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 1, PHONON : 0.36s CPU 0.41s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.892E-06 iter # 2 total cpu time : 0.5 secs av.it.: 9.0 thresh= 2.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-06 iter # 3 total cpu time : 0.5 secs av.it.: 8.3 thresh= 1.910E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.520E-10 iter # 4 total cpu time : 0.6 secs av.it.: 7.9 thresh= 2.919E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.630E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.0 thresh= 7.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.07s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.07s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 72 calls) cegterg : 0.06s CPU 0.08s WALL ( 16 calls) Called by *egterg: h_psi : 0.05s CPU 0.07s WALL ( 220 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.00s WALL ( 575 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 994 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.13s CPU 0.16s WALL ( 4906 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) Parallel routines fft_scatter : 0.03s CPU 0.04s WALL ( 4941 calls) PHONON : 0.50s CPU 0.60s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.18s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.18s WALL ( 1 calls) solve_linter : 0.14s CPU 0.18s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.18s WALL ( 1 calls) solve_linter : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.14s CPU 0.18s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.10s CPU 0.13s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.10s CPU 0.13s WALL ( 40 calls) ch_psi : 0.10s CPU 0.13s WALL ( 355 calls) ch_psi : 0.10s CPU 0.13s WALL ( 355 calls) h_psiq : 0.08s CPU 0.11s WALL ( 355 calls) last : 0.01s CPU 0.01s WALL ( 355 calls) h_psiq : 0.08s CPU 0.11s WALL ( 355 calls) firstfft : 0.03s CPU 0.05s WALL ( 1293 calls) secondfft : 0.04s CPU 0.05s WALL ( 1293 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 575 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 994 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.13s CPU 0.16s WALL ( 4906 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.50s CPU 0.60s WALL This run was terminated on: 10:46:28 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.8.50000644000175000017500000004142512341332531022473 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/8.5/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.36s CPU 0.41s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05 iter # 2 total cpu time : 0.5 secs av.it.: 9.3 thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-05 iter # 3 total cpu time : 0.5 secs av.it.: 8.3 thresh= 3.676E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.548E-09 iter # 4 total cpu time : 0.6 secs av.it.: 8.8 thresh= 3.934E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.670E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.8 thresh= 7.530E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.08s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 72 calls) cegterg : 0.07s CPU 0.08s WALL ( 16 calls) Called by *egterg: h_psi : 0.05s CPU 0.07s WALL ( 220 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 594 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1032 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.14s CPU 0.17s WALL ( 5060 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) Parallel routines fft_scatter : 0.03s CPU 0.04s WALL ( 5095 calls) PHONON : 0.51s CPU 0.60s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.14s CPU 0.19s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.19s WALL ( 1 calls) solve_linter : 0.14s CPU 0.19s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.19s WALL ( 1 calls) solve_linter : 0.14s CPU 0.19s WALL ( 1 calls) solve_linter : 0.14s CPU 0.19s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.10s CPU 0.14s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.10s CPU 0.14s WALL ( 40 calls) ch_psi : 0.10s CPU 0.13s WALL ( 374 calls) ch_psi : 0.10s CPU 0.13s WALL ( 374 calls) h_psiq : 0.09s CPU 0.12s WALL ( 374 calls) last : 0.01s CPU 0.01s WALL ( 374 calls) h_psiq : 0.09s CPU 0.12s WALL ( 374 calls) firstfft : 0.04s CPU 0.05s WALL ( 1370 calls) secondfft : 0.04s CPU 0.05s WALL ( 1370 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 594 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1032 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.14s CPU 0.17s WALL ( 5060 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.51s CPU 0.60s WALL This run was terminated on: 10:46:32 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/matdyn.freq0000644000175000017500000000317512341332531022256 0ustar mbamba &plot nbnd= 6, nks= 16 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 0.0000 375.5151 375.5151 410.5587 -0.166667 0.166667 -0.166667 43.1841 43.1841 107.6131 370.8431 370.8431 409.0694 -0.333333 0.333333 -0.333333 66.3681 66.3681 185.2449 364.8254 364.8254 397.2408 0.500000 -0.500000 0.500000 67.0691 67.0691 216.5700 364.9127 364.9127 385.2797 0.000000 0.333333 0.000000 59.6985 59.6985 109.7825 365.7462 365.7462 413.0287 -0.166667 0.500000 -0.166667 77.0858 94.6853 164.0743 357.3647 362.5606 399.8384 0.666667 -0.333333 0.666667 78.1966 109.4735 203.2625 357.8053 361.4544 377.2051 0.500000 -0.166667 0.500000 79.6655 109.6846 193.5994 359.9653 360.4684 378.3013 0.333333 0.000000 0.333333 62.4425 96.5118 143.9333 365.7887 368.3141 395.7096 0.000000 0.666667 0.000000 91.8384 91.8384 187.8751 348.9465 348.9465 410.4986 0.833333 -0.166667 0.833333 93.1624 119.4987 204.2861 348.6037 349.2677 393.2609 0.666667 0.000000 0.666667 93.4691 139.7108 199.4739 344.0481 352.1574 375.5991 0.000000 -1.000000 0.000000 94.7535 94.7535 218.9268 348.3029 348.3029 407.2580 0.666667 -0.333333 1.000000 101.4102 118.1331 185.7044 349.3068 360.6445 381.3178 0.500000 -0.166667 0.833333 107.0949 131.7741 198.6368 348.0873 360.9952 363.5273 -0.333333 -1.000000 0.000000 116.0478 123.8841 205.1111 347.8194 350.7525 377.3914 PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.8.10000644000175000017500000001512312341332531023233 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Done Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.34s CPU 0.38s WALL Not diagonalizing because representation 2 is not done PHONON : 0.34s CPU 0.38s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.34s CPU 0.38s WALL This run was terminated on: 10:47:48 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dyn60000644000175000017500000003451012341332531021622 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.21969004 0.00000000 0.00000000 -0.01743610 0.01849044 0.00000000 0.00000000 0.01743610 0.23136387 0.00000000 0.00000000 0.01743610 0.01849044 0.00000000 0.00000000 -0.01743610 0.21969004 0.00000000 1 2 0.00000000 0.10679639 -0.07533742 -0.00000000 0.00000000 -0.07070289 -0.09223375 0.00000000 0.00000000 0.10834510 -0.09223375 0.00000000 0.00000000 -0.07070289 -0.07533742 -0.00000000 -0.00000000 0.10679639 2 1 0.00000000 -0.10679639 -0.09223375 0.00000000 0.00000000 0.07070289 -0.07533742 0.00000000 0.00000000 -0.10834510 -0.07533742 -0.00000000 0.00000000 0.07070289 -0.09223375 0.00000000 -0.00000000 -0.10679639 2 2 0.23510142 0.00000000 0.00000000 -0.01312783 0.02638178 0.00000000 0.00000000 0.01312783 0.24393210 0.00000000 0.00000000 0.01312783 0.02638178 0.00000000 0.00000000 -0.01312783 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.21969004 0.00000000 0.00000000 0.01743610 0.01849044 0.00000000 -0.00000000 -0.01743610 0.23136387 0.00000000 0.00000000 -0.01743610 0.01849044 0.00000000 0.00000000 0.01743610 0.21969004 0.00000000 1 2 -0.00000000 -0.10679639 -0.07533742 0.00000000 -0.00000000 0.07070289 -0.09223375 0.00000000 -0.00000000 -0.10834510 -0.09223375 -0.00000000 -0.00000000 0.07070289 -0.07533742 0.00000000 -0.00000000 -0.10679639 2 1 -0.00000000 0.10679639 -0.09223375 -0.00000000 -0.00000000 -0.07070289 -0.07533742 0.00000000 -0.00000000 0.10834510 -0.07533742 0.00000000 -0.00000000 -0.07070289 -0.09223375 -0.00000000 -0.00000000 0.10679639 2 2 0.23510142 0.00000000 0.00000000 0.01312783 0.02638178 0.00000000 0.00000000 -0.01312783 0.24393210 0.00000000 0.00000000 -0.01312783 0.02638178 0.00000000 0.00000000 0.01312783 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.23136387 0.00000000 0.00000000 0.01743610 0.00000000 -0.01743610 0.00000000 -0.01743610 0.21969004 0.00000000 -0.01849044 0.00000000 -0.00000000 0.01743610 -0.01849044 0.00000000 0.21969004 0.00000000 1 2 -0.10834510 0.00000000 0.00000000 -0.09223375 0.00000000 0.09223375 0.00000000 -0.07533742 -0.10679639 0.00000000 -0.07070289 0.00000000 -0.00000000 0.07533742 -0.07070289 0.00000000 -0.10679639 0.00000000 2 1 -0.10834510 0.00000000 0.00000000 0.07533742 0.00000000 -0.07533742 0.00000000 0.09223375 -0.10679639 0.00000000 -0.07070289 0.00000000 -0.00000000 -0.09223375 -0.07070289 0.00000000 -0.10679639 0.00000000 2 2 0.24393210 0.00000000 0.00000000 0.01312783 0.00000000 -0.01312783 0.00000000 -0.01312783 0.23510142 0.00000000 -0.02638178 0.00000000 0.00000000 0.01312783 -0.02638178 0.00000000 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.21969004 0.00000000 -0.01849044 0.00000000 0.00000000 0.01743610 -0.01849044 0.00000000 0.21969004 0.00000000 0.00000000 -0.01743610 0.00000000 -0.01743610 0.00000000 0.01743610 0.23136387 0.00000000 1 2 -0.10679639 0.00000000 -0.07070289 0.00000000 -0.00000000 0.07533742 -0.07070289 0.00000000 -0.10679639 0.00000000 0.00000000 -0.07533742 0.00000000 0.09223375 0.00000000 -0.09223375 -0.10834510 0.00000000 2 1 -0.10679639 0.00000000 -0.07070289 0.00000000 -0.00000000 -0.09223375 -0.07070289 0.00000000 -0.10679639 0.00000000 0.00000000 0.09223375 0.00000000 -0.07533742 0.00000000 0.07533742 -0.10834510 0.00000000 2 2 0.23510142 0.00000000 -0.02638178 0.00000000 0.00000000 0.01312783 -0.02638178 0.00000000 0.23510142 0.00000000 0.00000000 -0.01312783 0.00000000 -0.01312783 0.00000000 0.01312783 0.24393210 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.23136387 0.00000000 0.00000000 -0.01743610 0.00000000 -0.01743610 -0.00000000 0.01743610 0.21969004 0.00000000 0.01849044 0.00000000 0.00000000 0.01743610 0.01849044 0.00000000 0.21969004 0.00000000 1 2 -0.00000000 -0.10834510 -0.09223375 0.00000000 -0.09223375 0.00000000 -0.07533742 0.00000000 -0.00000000 -0.10679639 -0.00000000 0.07070289 -0.07533742 0.00000000 -0.00000000 0.07070289 -0.00000000 -0.10679639 2 1 -0.00000000 0.10834510 -0.07533742 -0.00000000 -0.07533742 0.00000000 -0.09223375 -0.00000000 -0.00000000 0.10679639 -0.00000000 -0.07070289 -0.09223375 -0.00000000 -0.00000000 -0.07070289 -0.00000000 0.10679639 2 2 0.24393210 0.00000000 0.00000000 -0.01312783 0.00000000 -0.01312783 0.00000000 0.01312783 0.23510142 0.00000000 0.02638178 0.00000000 0.00000000 0.01312783 0.02638178 0.00000000 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.21969004 0.00000000 0.00000000 -0.01743610 -0.01849044 0.00000000 0.00000000 0.01743610 0.23136387 0.00000000 -0.00000000 -0.01743610 -0.01849044 0.00000000 -0.00000000 0.01743610 0.21969004 0.00000000 1 2 -0.10679639 0.00000000 0.00000000 -0.07533742 -0.07070289 0.00000000 0.00000000 -0.09223375 -0.10834510 0.00000000 -0.00000000 0.09223375 -0.07070289 0.00000000 -0.00000000 0.07533742 -0.10679639 0.00000000 2 1 -0.10679639 0.00000000 0.00000000 0.09223375 -0.07070289 0.00000000 0.00000000 0.07533742 -0.10834510 0.00000000 -0.00000000 -0.07533742 -0.07070289 0.00000000 -0.00000000 -0.09223375 -0.10679639 0.00000000 2 2 0.23510142 0.00000000 0.00000000 -0.01312783 -0.02638178 0.00000000 0.00000000 0.01312783 0.24393210 0.00000000 0.00000000 -0.01312783 -0.02638178 0.00000000 0.00000000 0.01312783 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.21969004 0.00000000 0.01849044 0.00000000 0.00000000 -0.01743610 0.01849044 0.00000000 0.21969004 0.00000000 0.00000000 -0.01743610 0.00000000 0.01743610 0.00000000 0.01743610 0.23136387 0.00000000 1 2 -0.00000000 0.10679639 0.00000000 -0.07070289 -0.07533742 -0.00000000 0.00000000 -0.07070289 -0.00000000 0.10679639 -0.07533742 -0.00000000 -0.09223375 -0.00000000 -0.09223375 -0.00000000 0.00000000 0.10834510 2 1 -0.00000000 -0.10679639 0.00000000 0.07070289 -0.09223375 0.00000000 0.00000000 0.07070289 -0.00000000 -0.10679639 -0.09223375 0.00000000 -0.07533742 0.00000000 -0.07533742 0.00000000 0.00000000 -0.10834510 2 2 0.23510142 0.00000000 0.02638178 0.00000000 0.00000000 -0.01312783 0.02638178 0.00000000 0.23510142 0.00000000 0.00000000 -0.01312783 -0.00000000 0.01312783 0.00000000 0.01312783 0.24393210 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.21969004 0.00000000 0.01849044 0.00000000 -0.00000000 0.01743610 0.01849044 0.00000000 0.21969004 0.00000000 -0.00000000 0.01743610 0.00000000 -0.01743610 -0.00000000 -0.01743610 0.23136387 0.00000000 1 2 -0.00000000 -0.10679639 -0.00000000 0.07070289 -0.07533742 0.00000000 -0.00000000 0.07070289 -0.00000000 -0.10679639 -0.07533742 0.00000000 -0.09223375 0.00000000 -0.09223375 0.00000000 -0.00000000 -0.10834510 2 1 -0.00000000 0.10679639 -0.00000000 -0.07070289 -0.09223375 -0.00000000 -0.00000000 -0.07070289 -0.00000000 0.10679639 -0.09223375 -0.00000000 -0.07533742 -0.00000000 -0.07533742 -0.00000000 -0.00000000 0.10834510 2 2 0.23510142 0.00000000 0.02638178 0.00000000 0.00000000 0.01312783 0.02638178 0.00000000 0.23510142 0.00000000 0.00000000 0.01312783 -0.00000000 -0.01312783 0.00000000 -0.01312783 0.24393210 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.21969004 0.00000000 -0.01849044 0.00000000 0.00000000 -0.01743610 -0.01849044 0.00000000 0.21969004 0.00000000 -0.00000000 0.01743610 0.00000000 0.01743610 -0.00000000 -0.01743610 0.23136387 0.00000000 1 2 -0.10679639 0.00000000 -0.07070289 0.00000000 0.00000000 -0.07533742 -0.07070289 0.00000000 -0.10679639 0.00000000 0.00000000 0.07533742 0.00000000 -0.09223375 -0.00000000 0.09223375 -0.10834510 0.00000000 2 1 -0.10679639 0.00000000 -0.07070289 0.00000000 0.00000000 0.09223375 -0.07070289 0.00000000 -0.10679639 0.00000000 0.00000000 -0.09223375 0.00000000 0.07533742 -0.00000000 -0.07533742 -0.10834510 0.00000000 2 2 0.23510142 0.00000000 -0.02638178 0.00000000 0.00000000 -0.01312783 -0.02638178 0.00000000 0.23510142 0.00000000 0.00000000 0.01312783 0.00000000 0.01312783 0.00000000 -0.01312783 0.24393210 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.21969004 0.00000000 -0.00000000 0.01743610 -0.01849044 0.00000000 0.00000000 -0.01743610 0.23136387 0.00000000 0.00000000 0.01743610 -0.01849044 0.00000000 -0.00000000 -0.01743610 0.21969004 0.00000000 1 2 -0.10679639 0.00000000 -0.00000000 0.07533742 -0.07070289 0.00000000 -0.00000000 0.09223375 -0.10834510 0.00000000 0.00000000 -0.09223375 -0.07070289 0.00000000 0.00000000 -0.07533742 -0.10679639 0.00000000 2 1 -0.10679639 0.00000000 -0.00000000 -0.09223375 -0.07070289 0.00000000 -0.00000000 -0.07533742 -0.10834510 0.00000000 0.00000000 0.07533742 -0.07070289 0.00000000 0.00000000 0.09223375 -0.10679639 0.00000000 2 2 0.23510142 0.00000000 0.00000000 0.01312783 -0.02638178 0.00000000 0.00000000 -0.01312783 0.24393210 0.00000000 0.00000000 0.01312783 -0.02638178 0.00000000 0.00000000 -0.01312783 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.23136387 0.00000000 0.00000000 0.01743610 0.00000000 0.01743610 0.00000000 -0.01743610 0.21969004 0.00000000 0.01849044 0.00000000 -0.00000000 -0.01743610 0.01849044 0.00000000 0.21969004 0.00000000 1 2 0.00000000 0.10834510 -0.09223375 -0.00000000 -0.09223375 0.00000000 -0.07533742 -0.00000000 0.00000000 0.10679639 0.00000000 -0.07070289 -0.07533742 -0.00000000 0.00000000 -0.07070289 0.00000000 0.10679639 2 1 0.00000000 -0.10834510 -0.07533742 0.00000000 -0.07533742 0.00000000 -0.09223375 0.00000000 0.00000000 -0.10679639 0.00000000 0.07070289 -0.09223375 0.00000000 0.00000000 0.07070289 0.00000000 -0.10679639 2 2 0.24393210 0.00000000 0.00000000 0.01312783 0.00000000 0.01312783 0.00000000 -0.01312783 0.23510142 0.00000000 0.02638178 0.00000000 0.00000000 -0.01312783 0.02638178 0.00000000 0.23510142 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.23136387 0.00000000 -0.00000000 -0.01743610 0.00000000 0.01743610 0.00000000 0.01743610 0.21969004 0.00000000 -0.01849044 0.00000000 0.00000000 -0.01743610 -0.01849044 0.00000000 0.21969004 0.00000000 1 2 -0.10834510 0.00000000 -0.00000000 0.09223375 0.00000000 -0.09223375 -0.00000000 0.07533742 -0.10679639 0.00000000 -0.07070289 0.00000000 0.00000000 -0.07533742 -0.07070289 0.00000000 -0.10679639 0.00000000 2 1 -0.10834510 0.00000000 -0.00000000 -0.07533742 0.00000000 0.07533742 -0.00000000 -0.09223375 -0.10679639 0.00000000 -0.07070289 0.00000000 0.00000000 0.09223375 -0.07070289 0.00000000 -0.10679639 0.00000000 2 2 0.24393210 0.00000000 0.00000000 -0.01312783 0.00000000 0.01312783 0.00000000 0.01312783 0.23510142 0.00000000 -0.02638178 0.00000000 0.00000000 -0.01312783 -0.02638178 0.00000000 0.23510142 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.519183 [THz] = 84.030898 [cm-1] ( -0.000000 0.487103 -0.000000 0.000000 -0.000000 -0.487103 ) ( -0.512573 0.000000 -0.000000 -0.000000 0.512573 0.000000 ) omega( 2) = 3.829730 [THz] = 127.746040 [cm-1] ( 0.000000 -0.246200 -0.605446 -0.000000 0.000000 -0.246200 ) ( -0.228305 0.000000 0.000000 -0.638718 -0.228305 0.000000 ) omega( 3) = 5.428422 [THz] = 181.072653 [cm-1] ( 0.000000 -0.269099 0.285083 -0.000000 0.000000 -0.269099 ) ( 0.548572 0.000000 0.000000 -0.414774 0.548572 0.000000 ) omega( 4) = 10.719119 [THz] = 357.551331 [cm-1] ( 0.000000 0.653731 0.271940 -0.000000 0.000000 0.653731 ) ( -0.010760 0.000000 -0.000000 -0.266626 -0.010760 0.000000 ) omega( 5) = 10.737254 [THz] = 358.156233 [cm-1] ( 0.000000 -0.669015 -0.000000 -0.000000 0.000000 0.669015 ) ( -0.228952 0.000000 -0.000000 0.000000 0.228952 0.000000 ) omega( 6) = 11.301861 [THz] = 376.989504 [cm-1] ( 0.000000 0.256606 -0.892991 -0.000000 0.000000 0.256606 ) ( 0.170988 0.000000 -0.000000 0.111354 0.170988 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.out.8.40000644000175000017500000004142512341332531022472 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/8.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 0.41s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.731E-06 iter # 2 total cpu time : 0.5 secs av.it.: 9.1 thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.395E-06 iter # 3 total cpu time : 0.5 secs av.it.: 8.3 thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.864E-10 iter # 4 total cpu time : 0.6 secs av.it.: 8.3 thresh= 3.141E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.3 thresh= 4.068E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.488E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.10s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.10s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 72 calls) cegterg : 0.08s CPU 0.09s WALL ( 16 calls) Called by *egterg: h_psi : 0.07s CPU 0.07s WALL ( 220 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 582 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1008 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.16s CPU 0.16s WALL ( 4974 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 5009 calls) PHONON : 0.58s CPU 0.61s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.18s CPU 0.19s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.18s CPU 0.19s WALL ( 1 calls) solve_linter : 0.18s CPU 0.19s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.18s CPU 0.19s WALL ( 1 calls) solve_linter : 0.18s CPU 0.19s WALL ( 1 calls) solve_linter : 0.18s CPU 0.19s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.13s CPU 0.14s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.13s CPU 0.14s WALL ( 40 calls) ch_psi : 0.13s CPU 0.13s WALL ( 362 calls) ch_psi : 0.13s CPU 0.13s WALL ( 362 calls) h_psiq : 0.10s CPU 0.12s WALL ( 362 calls) last : 0.02s CPU 0.01s WALL ( 362 calls) h_psiq : 0.10s CPU 0.12s WALL ( 362 calls) firstfft : 0.03s CPU 0.05s WALL ( 1327 calls) secondfft : 0.05s CPU 0.05s WALL ( 1327 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 582 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1008 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.16s CPU 0.16s WALL ( 4974 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.58s CPU 0.61s WALL This run was terminated on: 10:46:30 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.2.50000644000175000017500000000456212341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.14s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.14s CPU 0.17s WALL This run was terminated on: 10:46:50 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.1.60000644000175000017500000000456212341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:46:42 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.7.40000644000175000017500000003567712341332531022505 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 80, 4) NL pseudopotentials 0.01 Mb ( 80, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 80, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/7.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 To be done Compute atoms: 1, PHONON : 0.32s CPU 0.35s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.814E-07 iter # 2 total cpu time : 0.4 secs av.it.: 9.5 thresh= 7.625E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07 iter # 3 total cpu time : 0.5 secs av.it.: 9.3 thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.820E-10 iter # 4 total cpu time : 0.5 secs av.it.: 9.2 thresh= 1.349E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.767E-12 iter # 5 total cpu time : 0.5 secs av.it.: 9.3 thresh= 1.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.595E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.04s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls) cegterg : 0.02s CPU 0.03s WALL ( 6 calls) Called by *egterg: h_psi : 0.02s CPU 0.03s WALL ( 82 calls) g_psi : 0.00s CPU 0.00s WALL ( 70 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 76 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 369 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 692 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.08s CPU 0.11s WALL ( 3224 calls) davcio : 0.00s CPU 0.00s WALL ( 158 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 3272 calls) PHONON : 0.45s CPU 0.53s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.13s CPU 0.18s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.13s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.17s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.13s CPU 0.18s WALL ( 1 calls) solve_linter : 0.13s CPU 0.17s WALL ( 1 calls) solve_linter : 0.13s CPU 0.17s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.07s CPU 0.11s WALL ( 30 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 24 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.07s CPU 0.11s WALL ( 30 calls) ch_psi : 0.07s CPU 0.11s WALL ( 287 calls) ch_psi : 0.07s CPU 0.11s WALL ( 287 calls) h_psiq : 0.06s CPU 0.10s WALL ( 287 calls) last : 0.01s CPU 0.01s WALL ( 287 calls) h_psiq : 0.06s CPU 0.10s WALL ( 287 calls) firstfft : 0.01s CPU 0.04s WALL ( 1056 calls) secondfft : 0.03s CPU 0.04s WALL ( 1056 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 369 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 692 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.08s CPU 0.11s WALL ( 3224 calls) davcio : 0.00s CPU 0.00s WALL ( 158 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.45s CPU 0.53s WALL This run was terminated on: 10:46:20 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/matdyn.freq.gp0000644000175000017500000000224012341332531022653 0ustar mbamba 0.000000 -0.0000 -0.0000 0.0000 375.5151 375.5151 410.5587 0.288675 43.1841 43.1841 107.6131 370.8431 370.8431 409.0694 0.577350 66.3681 66.3681 185.2449 364.8254 364.8254 397.2408 2.020726 67.0691 67.0691 216.5700 364.9127 364.9127 385.2797 3.113632 59.6985 59.6985 109.7825 365.7462 365.7462 413.0287 3.402307 77.0858 94.6853 164.0743 357.3647 362.5606 399.8384 4.845683 78.1966 109.4735 203.2625 357.8053 361.4544 377.2051 5.134358 79.6655 109.6846 193.5994 359.9653 360.4684 378.3013 5.423033 62.4425 96.5118 143.9333 365.7887 368.3141 395.7096 6.239530 91.8384 91.8384 187.8751 348.9465 348.9465 410.4986 7.682906 93.1624 119.4987 204.2861 348.6037 349.2677 393.2609 7.971581 93.4691 139.7108 199.4739 344.0481 352.1574 375.5991 9.345949 94.7535 94.7535 218.9268 348.3029 348.3029 407.2580 10.720318 101.4102 118.1331 185.7044 349.3068 360.6445 381.3178 11.008993 107.0949 131.7741 198.6368 348.0873 360.9952 363.5273 12.452369 116.0478 123.8841 205.1111 347.8194 350.7525 377.3914 PHonon/examples/GRID_recover_example/reference/alas.ph.out.3.50000644000175000017500000000456212341332531022467 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.16s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.16s CPU 0.17s WALL This run was terminated on: 10:45:39 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.3.30000644000175000017500000003674712341332531022477 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/3.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.32s CPU 0.37s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06 iter # 2 total cpu time : 0.5 secs av.it.: 9.2 thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.304E-07 iter # 3 total cpu time : 0.5 secs av.it.: 9.1 thresh= 3.611E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.948E-11 iter # 4 total cpu time : 0.6 secs av.it.: 9.2 thresh= 9.460E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.993E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.05s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.05s CPU 0.06s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 40 calls) cegterg : 0.04s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 0.03s CPU 0.04s WALL ( 136 calls) g_psi : 0.00s CPU 0.00s WALL ( 116 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 126 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 533 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 990 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.10s CPU 0.15s WALL ( 4488 calls) davcio : 0.00s CPU 0.00s WALL ( 196 calls) Parallel routines fft_scatter : 0.02s CPU 0.04s WALL ( 4534 calls) PHONON : 0.46s CPU 0.57s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.14s CPU 0.20s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.20s WALL ( 1 calls) solve_linter : 0.14s CPU 0.20s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.20s WALL ( 1 calls) solve_linter : 0.14s CPU 0.20s WALL ( 1 calls) solve_linter : 0.14s CPU 0.20s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.10s CPU 0.14s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.00s CPU 0.01s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.10s CPU 0.14s WALL ( 40 calls) ch_psi : 0.09s CPU 0.14s WALL ( 397 calls) ch_psi : 0.09s CPU 0.14s WALL ( 397 calls) h_psiq : 0.09s CPU 0.12s WALL ( 397 calls) last : 0.01s CPU 0.01s WALL ( 397 calls) h_psiq : 0.09s CPU 0.12s WALL ( 397 calls) firstfft : 0.03s CPU 0.05s WALL ( 1396 calls) secondfft : 0.03s CPU 0.05s WALL ( 1396 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 533 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 990 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.10s CPU 0.15s WALL ( 4488 calls) davcio : 0.00s CPU 0.00s WALL ( 196 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.46s CPU 0.57s WALL This run was terminated on: 10:45:36 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.8.30000644000175000017500000001512312341332531023235 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Done Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 1, PHONON : 0.33s CPU 0.38s WALL Not diagonalizing because representation 0 is not done PHONON : 0.33s CPU 0.38s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.33s CPU 0.38s WALL This run was terminated on: 10:47:51 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.2.40000644000175000017500000003703212341332531022463 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/2.4/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 To be done Compute atoms: 1, PHONON : 0.39s CPU 0.44s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-07 iter # 2 total cpu time : 0.6 secs av.it.: 9.4 thresh= 3.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.508E-09 iter # 3 total cpu time : 0.7 secs av.it.: 9.2 thresh= 6.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.325E-10 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.56 PHONON : 0.59s CPU 0.71s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.20s CPU 0.27s WALL ( 1 calls) phqscf : 0.20s CPU 0.27s WALL ( 2 calls) solve_linter : 0.20s CPU 0.27s WALL ( 1 calls) phqscf : 0.20s CPU 0.27s WALL ( 3 calls) solve_linter : 0.20s CPU 0.27s WALL ( 2 calls) solve_linter : 0.20s CPU 0.27s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 0.14s CPU 0.21s WALL ( 60 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 60 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.14s CPU 0.21s WALL ( 60 calls) ch_psi : 0.13s CPU 0.20s WALL ( 560 calls) ch_psi : 0.13s CPU 0.20s WALL ( 560 calls) h_psiq : 0.12s CPU 0.18s WALL ( 560 calls) last : 0.01s CPU 0.02s WALL ( 560 calls) h_psiq : 0.12s CPU 0.18s WALL ( 560 calls) firstfft : 0.05s CPU 0.07s WALL ( 1994 calls) secondfft : 0.05s CPU 0.07s WALL ( 1994 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 820 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 60 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1420 calls) fft : 0.01s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.18s CPU 0.23s WALL ( 6996 calls) davcio : 0.00s CPU 0.00s WALL ( 276 calls) write_rec : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.59s CPU 0.71s WALL This run was terminated on: 10:45:28 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.2.60000644000175000017500000000456212341332531022467 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.14s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.14s CPU 0.17s WALL This run was terminated on: 10:45:31 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.6.30000644000175000017500000002252512341332531023237 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.46s CPU 0.52s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.8 thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.002E-03 iter # 3 total cpu time : 0.7 secs av.it.: 7.7 thresh= 3.165E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-06 iter # 4 total cpu time : 0.8 secs av.it.: 8.7 thresh= 1.041E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.556E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.2 thresh= 8.097E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.266E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.5 thresh= 2.065E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.097E-12 iter # 7 total cpu time : 1.0 secs av.it.: 8.6 thresh= 3.016E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.610E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.87s CPU 1.05s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.40s CPU 0.53s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.53s WALL ( 1 calls) solve_linter : 0.40s CPU 0.52s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.53s WALL ( 1 calls) solve_linter : 0.40s CPU 0.52s WALL ( 1 calls) solve_linter : 0.40s CPU 0.52s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 120 calls) cgsolve : 0.32s CPU 0.41s WALL ( 120 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) vpsifft : 0.03s CPU 0.04s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 6 calls) cgsolve : 0.32s CPU 0.41s WALL ( 120 calls) ch_psi : 0.30s CPU 0.40s WALL ( 1144 calls) ch_psi : 0.30s CPU 0.40s WALL ( 1144 calls) h_psiq : 0.28s CPU 0.36s WALL ( 1144 calls) last : 0.02s CPU 0.03s WALL ( 1144 calls) h_psiq : 0.28s CPU 0.36s WALL ( 1144 calls) firstfft : 0.12s CPU 0.15s WALL ( 4178 calls) secondfft : 0.12s CPU 0.15s WALL ( 4178 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1144 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 2448 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.28s CPU 0.34s WALL ( 10276 calls) davcio : 0.00s CPU 0.00s WALL ( 708 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.87s CPU 1.05s WALL This run was terminated on: 10:47:31 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.6.10000644000175000017500000004616512341332531022473 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/6.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.52s CPU 0.60s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-04 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.52 PHONON : 0.57s CPU 0.67s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.06s WALL ( 1 calls) phq_init : 0.05s CPU 0.06s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 3 calls) solve_linter : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.04s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.04s CPU 0.05s WALL ( 20 calls) ch_psi : 0.04s CPU 0.05s WALL ( 149 calls) ch_psi : 0.04s CPU 0.05s WALL ( 149 calls) h_psiq : 0.04s CPU 0.05s WALL ( 149 calls) last : 0.00s CPU 0.00s WALL ( 149 calls) h_psiq : 0.04s CPU 0.05s WALL ( 149 calls) firstfft : 0.02s CPU 0.02s WALL ( 533 calls) secondfft : 0.02s CPU 0.02s WALL ( 533 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 697 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1046 calls) fft : 0.00s CPU 0.00s WALL ( 10 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.15s CPU 0.18s WALL ( 5594 calls) davcio : 0.00s CPU 0.00s WALL ( 182 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.57s CPU 0.67s WALL This run was terminated on: 10:46: 4 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.1.10000644000175000017500000002422712341332531022461 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.20s CPU 0.22s WALL Electric Fields Calculation iter # 1 total cpu time : 0.3 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06 iter # 2 total cpu time : 0.4 secs av.it.: 9.3 thresh= 1.152E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08 iter # 3 total cpu time : 0.4 secs av.it.: 9.3 thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.400E-10 iter # 4 total cpu time : 0.4 secs av.it.: 9.8 thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12 iter # 5 total cpu time : 0.5 secs av.it.: 8.8 thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742266399 -0.000000000 0.000000000 ) ( -0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( 0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( -0.00000 -0.00000 -3.23358 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.661E-07 iter # 2 total cpu time : 0.6 secs av.it.: 9.7 thresh= 6.827E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.268E-08 iter # 3 total cpu time : 0.7 secs av.it.: 9.7 thresh= 1.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.805E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.55s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.21s CPU 0.27s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.16s WALL ( 1 calls) phqscf : 0.14s CPU 0.16s WALL ( 2 calls) solve_linter : 0.14s CPU 0.16s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.16s WALL ( 3 calls) solve_linter : 0.14s CPU 0.16s WALL ( 2 calls) solve_linter : 0.14s CPU 0.16s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 18 calls) ortho : 0.00s CPU 0.00s WALL ( 54 calls) cgsolve : 0.16s CPU 0.22s WALL ( 54 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 24 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.07s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 18 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 0.16s CPU 0.22s WALL ( 54 calls) ch_psi : 0.15s CPU 0.21s WALL ( 620 calls) ch_psi : 0.15s CPU 0.21s WALL ( 620 calls) h_psiq : 0.13s CPU 0.19s WALL ( 620 calls) last : 0.01s CPU 0.02s WALL ( 620 calls) h_psiq : 0.13s CPU 0.19s WALL ( 620 calls) firstfft : 0.05s CPU 0.08s WALL ( 2179 calls) secondfft : 0.06s CPU 0.08s WALL ( 2179 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 620 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1266 calls) fft : 0.00s CPU 0.00s WALL ( 76 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.13s CPU 0.17s WALL ( 5174 calls) davcio : 0.00s CPU 0.01s WALL ( 256 calls) write_rec : 0.01s CPU 0.01s WALL ( 8 calls) PHONON : 0.55s CPU 0.66s WALL This run was terminated on: 10:45:13 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.5.30000644000175000017500000004537012341332531022471 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/5.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.52s CPU 0.58s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-04 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.57s CPU 0.66s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.08s WALL ( 1 calls) phqscf : 0.05s CPU 0.08s WALL ( 2 calls) solve_linter : 0.05s CPU 0.08s WALL ( 1 calls) phqscf : 0.05s CPU 0.08s WALL ( 3 calls) solve_linter : 0.05s CPU 0.08s WALL ( 2 calls) solve_linter : 0.05s CPU 0.08s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.06s WALL ( 20 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.06s WALL ( 20 calls) ch_psi : 0.03s CPU 0.05s WALL ( 151 calls) ch_psi : 0.03s CPU 0.05s WALL ( 151 calls) h_psiq : 0.03s CPU 0.05s WALL ( 151 calls) last : 0.00s CPU 0.00s WALL ( 151 calls) h_psiq : 0.03s CPU 0.05s WALL ( 151 calls) firstfft : 0.01s CPU 0.02s WALL ( 538 calls) secondfft : 0.01s CPU 0.02s WALL ( 538 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 671 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 902 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.14s CPU 0.18s WALL ( 5464 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.57s CPU 0.66s WALL This run was terminated on: 10:45:57 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.4.30000644000175000017500000002140112341332531023225 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 2, PHONON : 0.44s CPU 0.48s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 5 total cpu time : 0.5 secs av.it.: 8.2 thresh= 3.905E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.616E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.49s CPU 0.54s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.05s CPU 0.06s WALL ( 1 calls) solve_linter : 0.05s CPU 0.05s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.05s CPU 0.06s WALL ( 1 calls) solve_linter : 0.05s CPU 0.05s WALL ( 1 calls) solve_linter : 0.05s CPU 0.05s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.04s CPU 0.04s WALL ( 12 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) vpsifft : 0.00s CPU 0.00s WALL ( 12 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.04s CPU 0.04s WALL ( 12 calls) ch_psi : 0.03s CPU 0.04s WALL ( 114 calls) ch_psi : 0.03s CPU 0.04s WALL ( 114 calls) h_psiq : 0.03s CPU 0.04s WALL ( 114 calls) last : 0.00s CPU 0.00s WALL ( 114 calls) h_psiq : 0.03s CPU 0.04s WALL ( 114 calls) firstfft : 0.01s CPU 0.01s WALL ( 411 calls) secondfft : 0.02s CPU 0.02s WALL ( 411 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 114 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 12 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 324 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.03s CPU 0.03s WALL ( 1014 calls) davcio : 0.00s CPU 0.00s WALL ( 96 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 0.49s CPU 0.54s WALL This run was terminated on: 10:47: 6 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.2.30000644000175000017500000002133312341332531023227 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.39s CPU 0.43s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 4 total cpu time : 0.5 secs av.it.: 9.2 thresh= 9.429E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-12 iter # 5 total cpu time : 0.6 secs av.it.: 9.1 thresh= 1.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.868E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.55s CPU 0.63s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.20s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.12s CPU 0.15s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 2 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 2 calls) cgsolve : 0.12s CPU 0.15s WALL ( 40 calls) ch_psi : 0.11s CPU 0.14s WALL ( 428 calls) ch_psi : 0.11s CPU 0.14s WALL ( 428 calls) h_psiq : 0.10s CPU 0.13s WALL ( 428 calls) last : 0.01s CPU 0.01s WALL ( 428 calls) h_psiq : 0.10s CPU 0.13s WALL ( 428 calls) firstfft : 0.03s CPU 0.05s WALL ( 1515 calls) secondfft : 0.04s CPU 0.05s WALL ( 1515 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 428 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 976 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.09s CPU 0.12s WALL ( 3670 calls) davcio : 0.00s CPU 0.00s WALL ( 210 calls) write_rec : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.55s CPU 0.63s WALL This run was terminated on: 10:46:47 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.7.60000644000175000017500000000456212341332531022474 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.16s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.16s CPU 0.17s WALL This run was terminated on: 10:46:23 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.2.50000644000175000017500000000456212341332531022466 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:45:29 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.5.50000644000175000017500000004537012341332531022473 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/5.5/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.57s CPU 0.59s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.375E-06 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.63s CPU 0.65s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.06s CPU 0.06s WALL ( 1 calls) phqscf : 0.06s CPU 0.06s WALL ( 2 calls) solve_linter : 0.06s CPU 0.06s WALL ( 1 calls) phqscf : 0.06s CPU 0.06s WALL ( 3 calls) solve_linter : 0.06s CPU 0.06s WALL ( 2 calls) solve_linter : 0.06s CPU 0.06s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.04s CPU 0.04s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.04s CPU 0.04s WALL ( 20 calls) ch_psi : 0.04s CPU 0.04s WALL ( 122 calls) ch_psi : 0.04s CPU 0.04s WALL ( 122 calls) h_psiq : 0.04s CPU 0.04s WALL ( 122 calls) last : 0.00s CPU 0.00s WALL ( 122 calls) h_psiq : 0.04s CPU 0.04s WALL ( 122 calls) firstfft : 0.02s CPU 0.02s WALL ( 417 calls) secondfft : 0.01s CPU 0.02s WALL ( 417 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 642 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 844 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.17s CPU 0.18s WALL ( 5222 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.63s CPU 0.65s WALL This run was terminated on: 10:46: 1 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.1.50000644000175000017500000000456212341332531023235 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.39s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.39s WALL This run was terminated on: 10:46:41 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.3.10000644000175000017500000002153512341332531023232 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.35s CPU 0.39s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 5 total cpu time : 0.4 secs av.it.: 7.4 thresh= 9.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.322E-11 iter # 6 total cpu time : 0.4 secs av.it.: 8.4 thresh= 6.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.540E-12 iter # 7 total cpu time : 0.5 secs av.it.: 8.0 thresh= 2.131E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.125E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.40s CPU 0.47s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.06s CPU 0.08s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.06s CPU 0.08s WALL ( 1 calls) solve_linter : 0.05s CPU 0.08s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.06s CPU 0.08s WALL ( 1 calls) solve_linter : 0.05s CPU 0.08s WALL ( 1 calls) solve_linter : 0.05s CPU 0.08s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 15 calls) cgsolve : 0.03s CPU 0.05s WALL ( 15 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 15 calls) vpsifft : 0.00s CPU 0.00s WALL ( 15 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 3 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 3 calls) cgsolve : 0.03s CPU 0.05s WALL ( 15 calls) ch_psi : 0.03s CPU 0.05s WALL ( 137 calls) ch_psi : 0.03s CPU 0.05s WALL ( 137 calls) h_psiq : 0.03s CPU 0.04s WALL ( 137 calls) last : 0.00s CPU 0.00s WALL ( 137 calls) h_psiq : 0.03s CPU 0.04s WALL ( 137 calls) firstfft : 0.01s CPU 0.02s WALL ( 499 calls) secondfft : 0.02s CPU 0.02s WALL ( 499 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 137 calls) incdrhoscf : 0.00s CPU 0.00s WALL ( 15 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 314 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.03s CPU 0.04s WALL ( 1238 calls) davcio : 0.00s CPU 0.00s WALL ( 114 calls) write_rec : 0.00s CPU 0.01s WALL ( 4 calls) PHONON : 0.41s CPU 0.47s WALL This run was terminated on: 10:46:53 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.collect.out0000644000175000017500000023141112341332531023602 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.17s CPU 0.19s WALL Dielectric constant in cartesian axis ( 13.742266399 -0.000000000 0.000000000 ) ( -0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( 0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( -0.00000 -0.00000 -3.23358 ) Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742266399 -0.000000000 0.000000000 ) ( -0.000000000 13.742266399 -0.000000000 ) ( 0.000000000 -0.000000000 13.742266399 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88294 0.00000 0.00000 ) Ey ( 0.00000 1.88294 -0.00000 ) Ez ( 0.00000 -0.00000 1.88294 ) atom 2 As Ex ( -3.23358 0.00000 0.00000 ) Ey ( 0.00000 -3.23358 0.00000 ) Ez ( -0.00000 -0.00000 -3.23358 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.208030 [THz] = 6.939128 [cm-1] omega( 2) = 0.208030 [THz] = 6.939128 [cm-1] omega( 3) = 0.208030 [THz] = 6.939128 [cm-1] omega( 4) = 11.258361 [THz] = 375.538498 [cm-1] omega( 5) = 11.258361 [THz] = 375.538498 [cm-1] omega( 6) = 11.258361 [THz] = 375.538498 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.9 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Done PHONON : 0.20s CPU 0.23s WALL Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.767020 [THz] = 58.941456 [cm-1] omega( 2) = 1.767020 [THz] = 58.941456 [cm-1] omega( 3) = 4.537017 [THz] = 151.338608 [cm-1] omega( 4) = 11.004504 [THz] = 367.070745 [cm-1] omega( 5) = 11.004504 [THz] = 367.070745 [cm-1] omega( 6) = 12.135803 [THz] = 404.806812 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 81, 4) NL pseudopotentials 0.01 Mb ( 81, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 81, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Done PHONON : 0.23s CPU 0.27s WALL Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.021653 [THz] = 67.435083 [cm-1] omega( 2) = 2.021653 [THz] = 67.435083 [cm-1] omega( 3) = 6.497150 [THz] = 216.721581 [cm-1] omega( 4) = 10.940484 [THz] = 364.935271 [cm-1] omega( 5) = 10.940484 [THz] = 364.935271 [cm-1] omega( 6) = 11.550408 [THz] = 385.280129 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_2 D_4 S_4 Done PHONON : 0.27s CPU 0.31s WALL Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 0.000000000 5 0.000000000 -0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.425245 [THz] = 80.897459 [cm-1] omega( 2) = 2.425245 [THz] = 80.897459 [cm-1] omega( 3) = 4.608999 [THz] = 153.739673 [cm-1] omega( 4) = 10.666369 [THz] = 355.791757 [cm-1] omega( 5) = 10.666369 [THz] = 355.791757 [cm-1] omega( 6) = 12.370548 [THz] = 412.637058 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 2 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.31s CPU 0.35s WALL Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 0.750000000 -0.750000000 0.250000000 5 -0.250000000 -0.750000000 -0.750000000 6 -0.750000000 0.250000000 0.750000000 7 0.750000000 0.750000000 -0.250000000 8 -0.750000000 -0.750000000 -0.250000000 9 -0.750000000 0.750000000 0.250000000 10 0.750000000 0.250000000 -0.750000000 11 -0.250000000 0.750000000 0.750000000 12 0.250000000 0.750000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 -0.750000000 0.750000000 -0.250000000 5 0.250000000 0.750000000 0.750000000 6 0.750000000 -0.250000000 -0.750000000 7 -0.750000000 -0.750000000 0.250000000 8 0.750000000 0.750000000 0.250000000 9 0.750000000 -0.750000000 -0.250000000 10 -0.750000000 -0.250000000 0.750000000 11 0.250000000 -0.750000000 -0.750000000 12 -0.250000000 -0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.624855 [THz] = 87.555739 [cm-1] omega( 2) = 3.807462 [THz] = 127.003259 [cm-1] omega( 3) = 5.905604 [THz] = 196.989747 [cm-1] omega( 4) = 10.568634 [THz] = 352.531687 [cm-1] omega( 5) = 10.588206 [THz] = 353.184550 [cm-1] omega( 6) = 11.477000 [THz] = 382.831528 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.6 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.34s CPU 0.39s WALL Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 0.500000000 7 0.500000000 0.500000000 0.000000000 8 -0.500000000 -0.500000000 0.000000000 9 -0.500000000 0.500000000 0.000000000 10 0.500000000 0.000000000 -0.500000000 11 0.000000000 0.500000000 0.500000000 12 0.000000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.519183 [THz] = 84.030898 [cm-1] omega( 2) = 3.829730 [THz] = 127.746040 [cm-1] omega( 3) = 5.428422 [THz] = 181.072653 [cm-1] omega( 4) = 10.719119 [THz] = 357.551331 [cm-1] omega( 5) = 10.737254 [THz] = 358.156233 [cm-1] omega( 6) = 11.301861 [THz] = 376.989504 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 181.1 [cm-1] --> A' omega( 4 - 4) = 357.6 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Done Representation 2 1 modes -B_2 X_3 W_2 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 0.38s CPU 0.42s WALL Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.848268 [THz] = 95.007982 [cm-1] omega( 2) = 2.848268 [THz] = 95.007982 [cm-1] omega( 3) = 6.567861 [THz] = 219.080259 [cm-1] omega( 4) = 10.442608 [THz] = 348.327917 [cm-1] omega( 5) = 10.442608 [THz] = 348.327917 [cm-1] omega( 6) = 12.209241 [THz] = 407.256436 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 90, 4) NL pseudopotentials 0.01 Mb ( 90, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 90, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Done Representation 2 1 modes -B W_3 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -E W_4 Done Representation 5 1 modes -E W_4 Done Representation 6 1 modes -E* W_2 Done PHONON : 0.42s CPU 0.46s WALL Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.749386 [THz] = 125.066066 [cm-1] omega( 2) = 4.019685 [THz] = 134.082262 [cm-1] omega( 3) = 5.968767 [THz] = 199.096633 [cm-1] omega( 4) = 10.536940 [THz] = 351.474490 [cm-1] omega( 5) = 10.643269 [THz] = 355.021227 [cm-1] omega( 6) = 10.758326 [THz] = 358.859129 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.1 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 init_run : 0.18s CPU 0.18s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.01s CPU 0.01s WALL ( 7 calls) Called by electrons: v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: Called by *egterg: Called by h_psi: General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.42s CPU 0.46s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.04s WALL ( 8 calls) init_vloc : 0.03s CPU 0.04s WALL ( 8 calls) init_us_1 : 0.07s CPU 0.07s WALL ( 8 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 8 calls) dynmatrix : 0.02s CPU 0.02s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.42s CPU 0.46s WALL This run was terminated on: 10:47:57 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.8.20000644000175000017500000004142512341332531022470 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/8.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.37s CPU 0.41s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05 iter # 2 total cpu time : 0.5 secs av.it.: 9.0 thresh= 7.076E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-05 iter # 3 total cpu time : 0.5 secs av.it.: 8.3 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.216E-10 iter # 4 total cpu time : 0.6 secs av.it.: 8.5 thresh= 2.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.867E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.3 thresh= 6.977E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.468E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.08s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 72 calls) cegterg : 0.07s CPU 0.08s WALL ( 16 calls) Called by *egterg: h_psi : 0.06s CPU 0.07s WALL ( 220 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 588 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1020 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.15s CPU 0.17s WALL ( 5044 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 5079 calls) PHONON : 0.52s CPU 0.60s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.19s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.11s CPU 0.14s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.11s CPU 0.14s WALL ( 40 calls) ch_psi : 0.10s CPU 0.13s WALL ( 368 calls) ch_psi : 0.10s CPU 0.13s WALL ( 368 calls) h_psiq : 0.10s CPU 0.12s WALL ( 368 calls) last : 0.01s CPU 0.01s WALL ( 368 calls) h_psiq : 0.10s CPU 0.12s WALL ( 368 calls) firstfft : 0.04s CPU 0.05s WALL ( 1362 calls) secondfft : 0.04s CPU 0.05s WALL ( 1362 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 588 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1020 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.15s CPU 0.17s WALL ( 5044 calls) davcio : 0.00s CPU 0.00s WALL ( 258 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.52s CPU 0.60s WALL This run was terminated on: 10:46:26 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.5.60000644000175000017500000002211512341332531023234 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' To be done Compute atoms: 2, PHONON : 0.48s CPU 0.52s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.4 thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06 iter # 3 total cpu time : 0.7 secs av.it.: 8.2 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.973E-10 iter # 4 total cpu time : 0.8 secs av.it.: 8.1 thresh= 1.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.427E-11 iter # 5 total cpu time : 0.9 secs av.it.: 8.2 thresh= 3.777E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.645E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.73s CPU 0.88s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.25s CPU 0.35s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.35s WALL ( 1 calls) solve_linter : 0.25s CPU 0.35s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.35s WALL ( 1 calls) solve_linter : 0.25s CPU 0.35s WALL ( 1 calls) solve_linter : 0.25s CPU 0.35s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.20s CPU 0.28s WALL ( 80 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 80 calls) vpsifft : 0.02s CPU 0.03s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.00s WALL ( 4 calls) cgsolve : 0.20s CPU 0.28s WALL ( 80 calls) ch_psi : 0.18s CPU 0.27s WALL ( 794 calls) ch_psi : 0.18s CPU 0.27s WALL ( 794 calls) h_psiq : 0.16s CPU 0.24s WALL ( 794 calls) last : 0.02s CPU 0.02s WALL ( 794 calls) h_psiq : 0.16s CPU 0.24s WALL ( 794 calls) firstfft : 0.07s CPU 0.10s WALL ( 2745 calls) secondfft : 0.06s CPU 0.10s WALL ( 2745 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 794 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 80 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1748 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.17s CPU 0.23s WALL ( 6770 calls) davcio : 0.00s CPU 0.00s WALL ( 484 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.73s CPU 0.88s WALL This run was terminated on: 10:47:24 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.4.10000644000175000017500000004160512341332531022463 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/4.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.42s CPU 0.48s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.919E-03 iter # 2 total cpu time : 0.6 secs av.it.: 8.0 thresh= 4.381E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-02 iter # 3 total cpu time : 0.6 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-06 iter # 4 total cpu time : 0.7 secs av.it.: 8.3 thresh= 1.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.589E-08 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.53 PHONON : 0.57s CPU 0.68s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.15s CPU 0.20s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 3 calls) solve_linter : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.15s CPU 0.20s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.11s CPU 0.15s WALL ( 48 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.01s WALL ( 36 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.11s CPU 0.15s WALL ( 48 calls) ch_psi : 0.11s CPU 0.14s WALL ( 424 calls) ch_psi : 0.11s CPU 0.14s WALL ( 424 calls) h_psiq : 0.10s CPU 0.13s WALL ( 424 calls) last : 0.01s CPU 0.01s WALL ( 424 calls) h_psiq : 0.10s CPU 0.13s WALL ( 424 calls) firstfft : 0.04s CPU 0.05s WALL ( 1489 calls) secondfft : 0.04s CPU 0.05s WALL ( 1489 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 752 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 1296 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.15s CPU 0.20s WALL ( 6274 calls) davcio : 0.00s CPU 0.00s WALL ( 314 calls) write_rec : 0.00s CPU 0.00s WALL ( 4 calls) PHONON : 0.57s CPU 0.68s WALL This run was terminated on: 10:45:42 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.1.60000644000175000017500000000456212341332531022466 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:45:21 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.5.40000644000175000017500000002252512341332531023237 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.48s CPU 0.53s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.9 thresh= 3.089E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-05 iter # 3 total cpu time : 0.7 secs av.it.: 8.2 thresh= 3.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.919E-07 iter # 4 total cpu time : 0.8 secs av.it.: 8.2 thresh= 6.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.975E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.6 thresh= 5.454E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.115E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.7 thresh= 1.454E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-11 iter # 7 total cpu time : 1.1 secs av.it.: 8.7 thresh= 3.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.784E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.88s CPU 1.07s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.40s CPU 0.54s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.54s WALL ( 1 calls) solve_linter : 0.40s CPU 0.54s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.54s WALL ( 1 calls) solve_linter : 0.40s CPU 0.54s WALL ( 1 calls) solve_linter : 0.40s CPU 0.54s WALL ( 1 calls) ortho : 0.01s CPU 0.00s WALL ( 120 calls) cgsolve : 0.32s CPU 0.43s WALL ( 120 calls) incdrhoscf : 0.02s CPU 0.04s WALL ( 120 calls) vpsifft : 0.03s CPU 0.04s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 6 calls) cgsolve : 0.32s CPU 0.43s WALL ( 120 calls) ch_psi : 0.30s CPU 0.41s WALL ( 1176 calls) ch_psi : 0.30s CPU 0.41s WALL ( 1176 calls) h_psiq : 0.28s CPU 0.37s WALL ( 1176 calls) last : 0.02s CPU 0.03s WALL ( 1176 calls) h_psiq : 0.28s CPU 0.37s WALL ( 1176 calls) firstfft : 0.11s CPU 0.16s WALL ( 4247 calls) secondfft : 0.12s CPU 0.16s WALL ( 4247 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1176 calls) incdrhoscf : 0.02s CPU 0.04s WALL ( 120 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 2512 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.26s CPU 0.35s WALL ( 10414 calls) davcio : 0.00s CPU 0.00s WALL ( 708 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.88s CPU 1.07s WALL This run was terminated on: 10:47:20 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.5.20000644000175000017500000002252512341332531023235 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.47s CPU 0.52s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.8 thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.418E-05 iter # 3 total cpu time : 0.7 secs av.it.: 7.9 thresh= 8.011E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-07 iter # 4 total cpu time : 0.8 secs av.it.: 8.3 thresh= 5.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.878E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.4 thresh= 6.227E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.755E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.7 thresh= 1.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11 iter # 7 total cpu time : 1.0 secs av.it.: 8.7 thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.422E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.87s CPU 1.06s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.40s CPU 0.53s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.53s WALL ( 1 calls) solve_linter : 0.40s CPU 0.53s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.53s WALL ( 1 calls) solve_linter : 0.40s CPU 0.53s WALL ( 1 calls) solve_linter : 0.40s CPU 0.53s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 120 calls) cgsolve : 0.31s CPU 0.42s WALL ( 120 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) vpsifft : 0.03s CPU 0.04s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 6 calls) cgsolve : 0.31s CPU 0.42s WALL ( 120 calls) ch_psi : 0.29s CPU 0.40s WALL ( 1171 calls) ch_psi : 0.29s CPU 0.40s WALL ( 1171 calls) h_psiq : 0.27s CPU 0.37s WALL ( 1171 calls) last : 0.02s CPU 0.03s WALL ( 1171 calls) h_psiq : 0.27s CPU 0.37s WALL ( 1171 calls) firstfft : 0.12s CPU 0.15s WALL ( 4231 calls) secondfft : 0.11s CPU 0.15s WALL ( 4231 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1171 calls) incdrhoscf : 0.03s CPU 0.04s WALL ( 120 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 2502 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.27s CPU 0.34s WALL ( 10382 calls) davcio : 0.00s CPU 0.00s WALL ( 708 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.87s CPU 1.06s WALL This run was terminated on: 10:47:15 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.6.10000644000175000017500000002313512341332531023233 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.47s CPU 0.52s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.7 thresh= 1.440E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.318E-04 iter # 3 total cpu time : 0.7 secs av.it.: 7.7 thresh= 2.705E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06 iter # 4 total cpu time : 0.8 secs av.it.: 8.3 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.245E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.5 thresh= 7.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.946E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.6 thresh= 1.986E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.233E-11 iter # 7 total cpu time : 1.0 secs av.it.: 8.3 thresh= 3.512E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-12 iter # 8 total cpu time : 1.1 secs av.it.: 8.3 thresh= 1.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.071E-12 iter # 9 total cpu time : 1.2 secs av.it.: 7.7 thresh= 2.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.812E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.99s CPU 1.22s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.51s CPU 0.69s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.51s CPU 0.69s WALL ( 1 calls) solve_linter : 0.51s CPU 0.69s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.51s CPU 0.69s WALL ( 1 calls) solve_linter : 0.51s CPU 0.69s WALL ( 1 calls) solve_linter : 0.51s CPU 0.69s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 160 calls) cgsolve : 0.40s CPU 0.55s WALL ( 160 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 160 calls) vpsifft : 0.04s CPU 0.05s WALL ( 160 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) cgsolve : 0.40s CPU 0.55s WALL ( 160 calls) ch_psi : 0.38s CPU 0.52s WALL ( 1524 calls) ch_psi : 0.38s CPU 0.52s WALL ( 1524 calls) h_psiq : 0.33s CPU 0.48s WALL ( 1524 calls) last : 0.04s CPU 0.04s WALL ( 1524 calls) h_psiq : 0.33s CPU 0.48s WALL ( 1524 calls) firstfft : 0.15s CPU 0.20s WALL ( 5508 calls) secondfft : 0.15s CPU 0.20s WALL ( 5508 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1524 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 160 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 3208 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.34s CPU 0.44s WALL ( 13576 calls) davcio : 0.00s CPU 0.01s WALL ( 932 calls) write_rec : 0.01s CPU 0.01s WALL ( 9 calls) PHONON : 0.99s CPU 1.22s WALL This run was terminated on: 10:47:26 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.8.10000644000175000017500000004222212341332531022463 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 22 610 610 152 Max 61 61 23 613 613 153 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/8.1/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.38s CPU 0.41s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.987E-05 iter # 2 total cpu time : 0.5 secs av.it.: 9.1 thresh= 8.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.443E-05 iter # 3 total cpu time : 0.5 secs av.it.: 8.3 thresh= 8.627E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.804E-10 iter # 4 total cpu time : 0.6 secs av.it.: 9.0 thresh= 2.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.940E-11 iter # 5 total cpu time : 0.6 secs av.it.: 8.3 thresh= 8.911E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.714E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.08s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.10s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 80 calls) cegterg : 0.07s CPU 0.08s WALL ( 16 calls) Called by *egterg: h_psi : 0.05s CPU 0.07s WALL ( 220 calls) g_psi : 0.00s CPU 0.00s WALL ( 188 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 204 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 590 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1072 calls) fft : 0.00s CPU 0.00s WALL ( 22 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.14s CPU 0.16s WALL ( 5034 calls) davcio : 0.00s CPU 0.00s WALL ( 266 calls) Parallel routines fft_scatter : 0.04s CPU 0.04s WALL ( 5070 calls) PHONON : 0.54s CPU 0.61s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.16s CPU 0.19s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.16s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.16s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) solve_linter : 0.15s CPU 0.19s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.12s CPU 0.14s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) vpsifft : 0.01s CPU 0.01s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.12s CPU 0.14s WALL ( 40 calls) ch_psi : 0.11s CPU 0.13s WALL ( 370 calls) ch_psi : 0.11s CPU 0.13s WALL ( 370 calls) h_psiq : 0.10s CPU 0.12s WALL ( 370 calls) last : 0.01s CPU 0.01s WALL ( 370 calls) h_psiq : 0.10s CPU 0.12s WALL ( 370 calls) firstfft : 0.04s CPU 0.05s WALL ( 1357 calls) secondfft : 0.04s CPU 0.05s WALL ( 1357 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 590 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1072 calls) fft : 0.00s CPU 0.00s WALL ( 22 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.14s CPU 0.16s WALL ( 5034 calls) davcio : 0.00s CPU 0.00s WALL ( 266 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.54s CPU 0.61s WALL This run was terminated on: 10:46:25 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.2.20000644000175000017500000003743612341332531022471 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/2.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 1, PHONON : 0.38s CPU 0.43s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.517E-04 iter # 2 total cpu time : 0.5 secs av.it.: 7.6 thresh= 2.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.932E-03 iter # 3 total cpu time : 0.6 secs av.it.: 6.2 thresh= 7.702E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.181E-07 iter # 4 total cpu time : 0.6 secs av.it.: 8.2 thresh= 4.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.473E-09 iter # 5 total cpu time : 0.6 secs av.it.: 8.0 thresh= 9.205E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.616E-09 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.50 PHONON : 0.55s CPU 0.65s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.16s CPU 0.21s WALL ( 1 calls) phqscf : 0.16s CPU 0.21s WALL ( 2 calls) solve_linter : 0.16s CPU 0.21s WALL ( 1 calls) phqscf : 0.16s CPU 0.21s WALL ( 3 calls) solve_linter : 0.16s CPU 0.21s WALL ( 2 calls) solve_linter : 0.16s CPU 0.21s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 50 calls) cgsolve : 0.11s CPU 0.15s WALL ( 50 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 50 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.11s CPU 0.15s WALL ( 50 calls) ch_psi : 0.10s CPU 0.15s WALL ( 432 calls) ch_psi : 0.10s CPU 0.15s WALL ( 432 calls) h_psiq : 0.09s CPU 0.13s WALL ( 432 calls) last : 0.01s CPU 0.01s WALL ( 432 calls) h_psiq : 0.09s CPU 0.13s WALL ( 432 calls) firstfft : 0.04s CPU 0.05s WALL ( 1490 calls) secondfft : 0.04s CPU 0.05s WALL ( 1490 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 692 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 50 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1164 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 10 calls) fftw : 0.15s CPU 0.19s WALL ( 5828 calls) davcio : 0.00s CPU 0.00s WALL ( 318 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.55s CPU 0.65s WALL This run was terminated on: 10:45:24 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.scf.out0000644000175000017500000002571212341332531022327 0ustar mbamba Program PWSCF v.5.0.2 starts on 25Jan2013 at 10:45:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 76, 4) NL pseudopotentials 0.01 Mb ( 76, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 76, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.24 Mb ( 2000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -16.97771600 Ry Harris-Foulkes estimate = -17.00970598 Ry estimated scf accuracy < 0.07334587 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98780066 Ry Harris-Foulkes estimate = -16.99044457 Ry estimated scf accuracy < 0.00595452 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98874328 Ry Harris-Foulkes estimate = -16.98879329 Ry estimated scf accuracy < 0.00032916 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -16.98877216 Ry Harris-Foulkes estimate = -16.98877730 Ry estimated scf accuracy < 0.00000889 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98877634 Ry Harris-Foulkes estimate = -16.98877742 Ry estimated scf accuracy < 0.00000178 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6969 4.6969 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1820 -0.0414 2.3125 3.5086 ! total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42283866 Ry hartree contribution = 1.56220003 Ry xc contribution = -4.83634954 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 2 type 2 force = -0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.04 -0.00003425 -0.00000000 -0.00000000 -5.04 -0.00 -0.00 -0.00000000 -0.00003425 0.00000000 -0.00 -5.04 0.00 -0.00000000 0.00000000 -0.00003425 -0.00 0.00 -5.04 Writing output data file alas.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.04s CPU 0.04s WALL ( 1 calls) forces : 0.00s CPU 0.01s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.02s WALL ( 8 calls) sum_band : 0.00s CPU 0.01s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls) cegterg : 0.02s CPU 0.02s WALL ( 16 calls) Called by *egterg: h_psi : 0.01s CPU 0.02s WALL ( 49 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 45 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 53 calls) fft : 0.00s CPU 0.00s WALL ( 38 calls) fftw : 0.01s CPU 0.01s WALL ( 452 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines fft_scatter : 0.01s CPU 0.00s WALL ( 490 calls) PWSCF : 0.14s CPU 0.15s WALL This run was terminated on: 10:45:10 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/matdyn.modes0000644000175000017500000006012012341332531022421 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = -0.000000 [THz] = -0.000005 [cm-1] ( 0.530628 -0.000000 0.358535 -0.000000 -0.299811 -0.000000 ) ( 0.530628 0.000000 0.358535 0.000000 -0.299811 0.000000 ) omega( 2) = -0.000000 [THz] = -0.000003 [cm-1] ( 0.467368 0.000000 -0.405940 -0.000000 0.341731 -0.000000 ) ( 0.467368 0.000000 -0.405940 0.000000 0.341731 -0.000000 ) omega( 3) = 0.000000 [THz] = 0.000001 [cm-1] ( -0.001156 -0.000000 0.454605 -0.000000 0.541603 0.000000 ) ( -0.001156 0.000000 0.454605 -0.000000 0.541603 0.000000 ) omega( 4) = 11.257661 [THz] = 375.515148 [cm-1] ( 0.765858 -0.000000 0.434890 -0.000000 -0.330968 -0.000000 ) ( -0.275792 0.000000 -0.156607 -0.000000 0.119184 0.000000 ) omega( 5) = 11.257661 [THz] = 375.515148 [cm-1] ( -0.059999 -0.000000 0.633253 -0.000000 0.693252 0.000000 ) ( 0.021606 -0.000000 -0.228039 0.000000 -0.249646 0.000000 ) omega( 6) = 12.308241 [THz] = 410.558728 [cm-1] ( -0.543203 -0.000000 0.543203 0.000000 -0.543203 0.000000 ) ( 0.195612 -0.000000 -0.195612 0.000000 0.195612 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.1667 -0.1667 ************************************************************************** omega( 1) = 1.294625 [THz] = 43.184058 [cm-1] ( 0.563566 0.073773 0.346805 0.060665 -0.216761 -0.013108 ) ( 0.573653 0.040086 0.353945 0.040086 -0.219708 0.000000 ) omega( 2) = 1.294625 [THz] = 43.184058 [cm-1] ( 0.079121 -0.011439 -0.451213 -0.043509 -0.530334 -0.032071 ) ( 0.079206 -0.016384 -0.458339 -0.016384 -0.537545 0.000000 ) omega( 3) = 3.226160 [THz] = 107.613110 [cm-1] ( -0.317347 -0.219743 0.317347 0.219743 -0.317347 -0.219743 ) ( -0.429345 0.000000 0.429345 -0.000000 -0.429345 0.000000 ) omega( 4) = 11.117598 [THz] = 370.843150 [cm-1] ( 0.383911 0.023216 -0.383911 -0.023216 -0.767822 -0.046432 ) ( -0.136894 -0.000000 0.136894 0.000000 0.273787 0.000000 ) omega( 5) = 11.117598 [THz] = 370.843150 [cm-1] ( -0.665723 -0.024349 -0.665723 -0.024349 0.000000 -0.000000 ) ( 0.237039 -0.005652 0.237039 -0.005652 0.000000 0.000000 ) omega( 6) = 12.263591 [THz] = 409.069367 [cm-1] ( -0.451587 -0.312695 0.451587 0.312695 -0.451587 -0.312695 ) ( 0.177831 0.000000 -0.177831 -0.000000 0.177831 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 0.3333 -0.3333 ************************************************************************** omega( 1) = 1.989666 [THz] = 66.368128 [cm-1] ( 0.297865 -0.000034 -0.268969 -0.026106 -0.566834 -0.026071 ) ( 0.307394 -0.014174 -0.278814 -0.014174 -0.586208 0.000000 ) omega( 2) = 1.989666 [THz] = 66.368128 [cm-1] ( 0.353189 -0.330182 0.375662 -0.329149 0.022473 0.001034 ) ( 0.348818 -0.357511 0.372058 -0.357511 0.023241 0.000000 ) omega( 3) = 5.553501 [THz] = 185.244852 [cm-1] ( -0.061128 -0.295256 0.061128 0.295256 -0.061128 -0.295256 ) ( -0.492362 -0.000000 0.492362 -0.000000 -0.492362 0.000000 ) omega( 4) = 10.937191 [THz] = 364.825419 [cm-1] ( 0.718263 0.247690 0.316884 0.229229 -0.401379 -0.018461 ) ( -0.254071 -0.074744 -0.114012 -0.074744 0.140058 0.000000 ) omega( 5) = 10.937191 [THz] = 364.825419 [cm-1] ( 0.012622 -0.130492 -0.644706 -0.160725 -0.657328 -0.030234 ) ( -0.002305 0.045640 0.227065 0.045640 0.229370 -0.000000 ) omega( 6) = 11.908980 [THz] = 397.240827 [cm-1] ( -0.114302 -0.552096 0.114302 0.552096 -0.114302 -0.552096 ) ( 0.124334 -0.000000 -0.124334 -0.000000 0.124334 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.5000 0.5000 ************************************************************************** omega( 1) = 2.010682 [THz] = 67.069142 [cm-1] ( -0.523667 -0.000000 -0.075273 -0.000000 0.448394 -0.000000 ) ( -0.544013 -0.000000 -0.078198 -0.000000 0.465816 0.000000 ) omega( 2) = 2.010682 [THz] = 67.069142 [cm-1] ( -0.215422 -0.000000 -0.561220 -0.000000 -0.345798 0.000000 ) ( -0.223792 -0.000000 -0.583025 -0.000000 -0.359234 0.000000 ) omega( 3) = 6.492606 [THz] = 216.570035 [cm-1] ( 0.141655 0.000000 -0.141655 -0.000000 0.141655 0.000000 ) ( -0.559703 0.000000 0.559703 -0.000000 -0.559703 0.000000 ) omega( 4) = 10.939808 [THz] = 364.912727 [cm-1] ( -0.579586 -0.000000 0.151144 -0.000000 0.730730 -0.000000 ) ( 0.200907 0.000000 -0.052392 0.000000 -0.253300 0.000000 ) omega( 5) = 10.939808 [THz] = 364.912727 [cm-1] ( -0.509150 -0.000000 -0.756511 -0.000000 -0.247361 0.000000 ) ( 0.176491 0.000000 0.262237 0.000000 0.085745 0.000000 ) omega( 6) = 11.550394 [THz] = 385.279689 [cm-1] ( 0.574967 0.000000 -0.574967 -0.000000 0.574967 0.000000 ) ( 0.052402 0.000000 -0.052402 -0.000000 0.052402 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.3333 0.0000 ************************************************************************** omega( 1) = 1.789716 [THz] = 59.698505 [cm-1] ( 0.074286 0.282425 0.000000 -0.000000 0.538608 -0.348528 ) ( -0.084005 0.009840 0.000000 0.000000 0.704268 0.000000 ) omega( 2) = 1.789716 [THz] = 59.698505 [cm-1] ( 0.533266 -0.356648 -0.000000 -0.000000 0.229950 0.180016 ) ( 0.699485 -0.081938 0.000000 -0.000000 0.084580 0.000000 ) omega( 3) = 3.291195 [THz] = 109.782455 [cm-1] ( 0.000000 0.000000 -0.635514 0.177656 0.000000 -0.000000 ) ( -0.000000 0.000000 -0.727826 -0.186627 0.000000 -0.000000 ) omega( 4) = 10.964795 [THz] = 365.746197 [cm-1] ( 0.213271 0.386431 -0.000000 0.000000 0.718435 -0.418950 ) ( 0.003310 -0.029458 -0.000000 0.000000 -0.335619 0.000000 ) omega( 5) = 10.964795 [THz] = 365.746197 [cm-1] ( -0.329514 -0.763602 0.000000 0.000000 0.401009 -0.184405 ) ( -0.037471 0.333520 -0.000000 -0.000000 -0.029643 0.000000 ) omega( 6) = 12.382289 [THz] = 413.028703 [cm-1] ( 0.000000 0.000000 0.918250 -0.256695 0.000000 0.000000 ) ( -0.000000 -0.000000 -0.292088 -0.074896 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.5000 -0.1667 ************************************************************************** omega( 1) = 2.310975 [THz] = 77.085815 [cm-1] ( 0.295630 -0.399212 0.000000 -0.000000 -0.295630 0.399212 ) ( 0.503223 -0.000000 0.000000 -0.000000 -0.503223 0.000000 ) omega( 2) = 2.838594 [THz] = 94.685295 [cm-1] ( 0.409912 0.068131 0.351946 -0.086667 0.409912 0.068131 ) ( 0.426245 -0.000000 0.362074 0.169754 0.426245 0.000000 ) omega( 3) = 4.918823 [THz] = 164.074279 [cm-1] ( -0.134821 -0.208087 0.426713 0.161759 -0.134821 -0.208087 ) ( -0.318215 -0.000000 0.594144 0.336552 -0.318215 0.000000 ) omega( 4) = 10.713524 [THz] = 357.364694 [cm-1] ( -0.396506 0.535433 0.000000 0.000000 0.396506 -0.535433 ) ( 0.236843 -0.000000 -0.000000 -0.000000 -0.236843 0.000000 ) omega( 5) = 10.869295 [THz] = 362.560649 [cm-1] ( -0.602039 -0.208411 -0.259641 0.122686 -0.602039 -0.208411 ) ( 0.212049 -0.000000 0.073413 0.102197 0.212049 0.000000 ) omega( 6) = 11.986854 [THz] = 399.838417 [cm-1] ( -0.066613 -0.201713 0.763149 0.516820 -0.066613 -0.201713 ) ( 0.044477 0.000000 -0.166314 -0.169216 0.044477 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 0.6667 ************************************************************************** omega( 1) = 2.344274 [THz] = 78.196569 [cm-1] ( 0.277311 -0.405902 0.000000 -0.000000 -0.277311 0.405902 ) ( 0.508274 0.000000 0.000000 0.000000 -0.508274 0.000000 ) omega( 2) = 3.281932 [THz] = 109.473474 [cm-1] ( -0.323180 -0.065333 -0.477375 0.151130 -0.323180 -0.065333 ) ( -0.336271 0.000000 -0.506119 -0.222560 -0.336271 0.000000 ) omega( 3) = 6.093655 [THz] = 203.262468 [cm-1] ( 0.087252 -0.224558 -0.007549 0.128678 0.087252 -0.224558 ) ( -0.499029 -0.000000 0.528046 0.300691 -0.499029 0.000000 ) omega( 4) = 10.726734 [THz] = 357.805327 [cm-1] ( -0.376696 0.551371 -0.000000 0.000000 0.376696 -0.551371 ) ( 0.232573 0.000000 0.000000 0.000000 -0.232573 0.000000 ) omega( 5) = 10.836130 [THz] = 361.454388 [cm-1] ( -0.452301 -0.460827 -0.270176 0.060701 -0.452301 -0.460827 ) ( 0.146004 -0.000000 0.064290 0.206585 0.146004 0.000000 ) omega( 6) = 11.308325 [THz] = 377.205132 [cm-1] ( 0.251826 0.036746 -0.689877 0.603935 0.251826 0.036746 ) ( 0.076278 0.000000 0.111778 -0.075281 0.076278 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.5000 ************************************************************************** omega( 1) = 2.388312 [THz] = 79.665520 [cm-1] ( -0.255618 0.415200 0.000000 -0.000000 0.255618 -0.415200 ) ( -0.512121 -0.000000 0.000000 0.000000 0.512121 0.000000 ) omega( 2) = 3.288263 [THz] = 109.684641 [cm-1] ( 0.254399 0.079386 0.552739 -0.180941 0.254399 0.079386 ) ( 0.273855 -0.000000 0.535324 0.288328 0.273855 0.000000 ) omega( 3) = 5.803963 [THz] = 193.599366 [cm-1] ( 0.141386 0.180403 -0.245844 -0.175944 0.141386 0.180403 ) ( -0.533341 -0.000000 0.404456 0.266541 -0.533341 0.000000 ) omega( 4) = 10.791488 [THz] = 359.965278 [cm-1] ( -0.350671 0.569596 -0.000000 0.000000 0.350671 -0.569596 ) ( 0.229327 -0.000000 0.000000 -0.000000 -0.229327 0.000000 ) omega( 5) = 10.806572 [THz] = 360.468450 [cm-1] ( -0.564647 -0.230041 -0.379087 0.168451 -0.564647 -0.230041 ) ( 0.064404 -0.000000 0.242112 0.132338 0.064404 0.000000 ) omega( 6) = 11.341187 [THz] = 378.301264 [cm-1] ( 0.193771 0.301784 -0.816308 -0.163471 0.193771 0.301784 ) ( 0.148612 -0.000000 -0.006780 0.073896 0.148612 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3333 0.0000 0.3333 ************************************************************************** omega( 1) = 1.871979 [THz] = 62.442512 [cm-1] ( 0.246321 -0.426640 0.000000 -0.000000 -0.246321 0.426640 ) ( 0.507252 -0.000000 0.000000 -0.000000 -0.507252 0.000000 ) omega( 2) = 2.893349 [THz] = 96.511751 [cm-1] ( -0.062002 0.107390 0.581782 0.335892 -0.062002 0.107390 ) ( 0.136915 -0.000000 0.000000 0.693153 0.136915 0.000000 ) omega( 3) = 4.315011 [THz] = 143.933285 [cm-1] ( 0.204276 -0.353816 0.188875 0.109047 0.204276 -0.353816 ) ( 0.531121 0.000000 0.000000 -0.233296 0.531121 0.000000 ) omega( 4) = 10.966068 [THz] = 365.788664 [cm-1] ( 0.333732 -0.578040 0.000000 0.000000 -0.333732 0.578040 ) ( -0.233436 -0.000000 0.000000 -0.000000 0.233436 0.000000 ) omega( 5) = 11.041779 [THz] = 368.314105 [cm-1] ( -0.125908 0.218078 0.758511 0.437927 -0.125908 0.218078 ) ( -0.063734 -0.000000 0.000000 -0.312946 -0.063734 0.000000 ) omega( 6) = 11.863075 [THz] = 395.709571 [cm-1] ( 0.319105 -0.552706 0.287049 0.165728 0.319105 -0.552706 ) ( -0.191983 0.000000 0.000000 0.042393 -0.191983 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.6667 0.0000 ************************************************************************** omega( 1) = 2.753247 [THz] = 91.838448 [cm-1] ( -0.457535 -0.353082 0.000000 -0.000000 -0.098900 0.392150 ) ( 0.135283 -0.008565 -0.000000 -0.000000 -0.695742 0.000000 ) omega( 2) = 2.753247 [THz] = 91.838448 [cm-1] ( -0.271781 0.299497 -0.000000 0.000000 -0.547359 -0.185481 ) ( -0.694352 0.043962 -0.000000 -0.000000 -0.135554 0.000000 ) omega( 3) = 5.632355 [THz] = 187.875129 [cm-1] ( -0.000000 0.000000 0.418605 -0.231734 -0.000000 -0.000000 ) ( -0.000000 0.000000 0.752434 0.452673 -0.000000 0.000000 ) omega( 4) = 10.461154 [THz] = 348.946527 [cm-1] ( -0.178988 -0.367430 0.000000 -0.000000 0.675036 -0.513301 ) ( -0.143280 0.299311 -0.000000 -0.000000 -0.060750 0.000000 ) omega( 5) = 10.461154 [THz] = 348.946527 [cm-1] ( 0.712583 0.459758 -0.000000 0.000000 0.150142 -0.380130 ) ( 0.026231 -0.054796 -0.000000 0.000000 -0.331838 0.000000 ) omega( 6) = 12.306438 [THz] = 410.498594 [cm-1] ( -0.000000 -0.000000 -0.978511 0.073773 0.000000 -0.000000 ) ( -0.000000 0.000000 0.108537 0.159040 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8333 -0.1667 0.8333 ************************************************************************** omega( 1) = 2.792938 [THz] = 93.162388 [cm-1] ( -0.228793 -0.439297 -0.000000 0.000000 0.228793 0.439297 ) ( 0.504650 0.000000 -0.000000 -0.000000 -0.504650 0.000000 ) omega( 2) = 3.582481 [THz] = 119.498697 [cm-1] ( 0.431832 0.200797 0.139321 -0.132214 0.431832 0.200797 ) ( 0.484706 0.000000 0.078633 0.182891 0.484706 0.000000 ) omega( 3) = 6.124342 [THz] = 204.286075 [cm-1] ( 0.097099 -0.070133 0.221228 0.109401 0.097099 -0.070133 ) ( -0.211687 0.000000 0.264151 0.866601 -0.211687 0.000000 ) omega( 4) = 10.450877 [THz] = 348.603719 [cm-1] ( -0.580603 -0.328380 0.060845 0.022274 -0.580603 -0.328380 ) ( 0.210339 0.000000 -0.021322 0.130366 0.210339 -0.000000 ) omega( 5) = 10.470783 [THz] = 349.267711 [cm-1] ( -0.307959 -0.591301 -0.000000 -0.000000 0.307959 0.591301 ) ( -0.235635 -0.000000 0.000000 -0.000000 0.235635 -0.000000 ) omega( 6) = 11.789664 [THz] = 393.260872 [cm-1] ( 0.016069 0.028526 -0.586700 0.798314 0.016069 0.028526 ) ( 0.049675 0.000000 0.106308 0.009873 0.049675 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 0.0000 0.6667 ************************************************************************** omega( 1) = 2.802134 [THz] = 93.469131 [cm-1] ( 0.243421 0.421617 -0.000000 0.000000 -0.243421 -0.421617 ) ( -0.512821 0.000000 -0.000000 -0.000000 0.512821 0.000000 ) omega( 2) = 4.188424 [THz] = 139.710782 [cm-1] ( -0.196112 -0.339676 -0.383007 0.221129 -0.196112 -0.339676 ) ( -0.375229 0.000000 -0.000000 -0.463826 -0.375229 0.000000 ) omega( 3) = 5.980076 [THz] = 199.473877 [cm-1] ( -0.057444 -0.099496 0.106121 -0.061269 -0.057444 -0.099496 ) ( 0.465307 0.000000 0.000000 -0.724959 0.465307 0.000000 ) omega( 4) = 10.314301 [THz] = 344.048062 [cm-1] ( 0.338636 0.586534 -0.125337 0.072363 0.338636 0.586534 ) ( -0.095352 0.000000 -0.000000 -0.208511 -0.095352 0.000000 ) omega( 5) = 10.557414 [THz] = 352.157416 [cm-1] ( 0.334544 0.579447 -0.000000 0.000000 -0.334544 -0.579447 ) ( 0.228737 -0.000000 0.000000 -0.000000 -0.228737 0.000000 ) omega( 6) = 11.260177 [THz] = 375.599078 [cm-1] ( 0.000788 0.001365 0.843943 -0.487251 0.000788 0.001365 ) ( -0.136027 0.000000 -0.000000 -0.115479 -0.136027 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 -1.0000 0.0000 ************************************************************************** omega( 1) = 2.840640 [THz] = 94.753547 [cm-1] ( -0.610958 0.000000 0.000000 0.000000 -0.357252 -0.000000 ) ( -0.356610 -0.000000 0.000000 -0.000000 -0.609861 0.000000 ) omega( 2) = 2.840640 [THz] = 94.753547 [cm-1] ( -0.357252 0.000000 -0.000000 -0.000000 0.610958 -0.000000 ) ( 0.609861 0.000000 0.000000 0.000000 -0.356610 0.000000 ) omega( 3) = 6.563259 [THz] = 218.926753 [cm-1] ( 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 ) ( -0.000000 -0.000000 -1.000000 0.000000 -0.000000 0.000000 ) omega( 4) = 10.441857 [THz] = 348.302869 [cm-1] ( 0.749652 -0.000000 0.000000 0.000000 -0.568211 0.000000 ) ( 0.204985 -0.000000 -0.000000 0.000000 -0.270441 0.000000 ) omega( 5) = 10.441857 [THz] = 348.302869 [cm-1] ( 0.568211 0.000000 -0.000000 -0.000000 0.749652 -0.000000 ) ( -0.270441 0.000000 0.000000 -0.000000 -0.204985 0.000000 ) omega( 6) = 12.209287 [THz] = 407.257986 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) ( -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 1.0000 ************************************************************************** omega( 1) = 3.040200 [THz] = 101.410151 [cm-1] ( 0.314530 0.544782 0.137927 0.238896 -0.087222 0.050358 ) ( -0.000000 0.546452 -0.000000 0.352337 0.308695 0.000000 ) omega( 2) = 3.541541 [THz] = 118.133096 [cm-1] ( 0.131547 0.227846 -0.092104 -0.159528 0.533912 -0.308254 ) ( 0.000000 -0.417798 0.000000 0.087453 0.578414 0.000000 ) omega( 3) = 5.567277 [THz] = 185.704386 [cm-1] ( -0.048071 -0.083261 0.176291 0.305345 0.224115 -0.129393 ) ( -0.000000 -0.290222 0.000000 0.761501 -0.367912 0.000000 ) omega( 4) = 10.471956 [THz] = 349.306848 [cm-1] ( 0.471766 0.817122 -0.035646 -0.061741 -0.047263 0.027287 ) ( 0.000000 -0.166631 -0.000000 -0.119932 -0.244004 0.000000 ) omega( 5) = 10.811850 [THz] = 360.644495 [cm-1] ( -0.000364 -0.000631 0.135453 0.234612 -0.785964 0.453776 ) ( -0.000000 -0.253544 -0.000000 0.059751 0.187356 0.000000 ) omega( 6) = 11.431620 [THz] = 381.317784 [cm-1] ( 0.003450 0.005975 0.470191 0.814395 0.237428 -0.137079 ) ( 0.000000 -0.032297 0.000000 -0.198399 0.008155 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.8333 ************************************************************************** omega( 1) = 3.210625 [THz] = 107.094922 [cm-1] ( 0.013184 0.606555 -0.062030 0.232282 -0.072064 -0.229367 ) ( -0.440407 0.267195 -0.163620 0.314180 0.354232 0.000000 ) omega( 2) = 3.950490 [THz] = 131.774150 [cm-1] ( 0.241957 0.236954 0.141685 -0.401952 0.398904 -0.150052 ) ( 0.110698 -0.431096 0.352660 0.193899 0.402450 0.000000 ) omega( 3) = 5.954980 [THz] = 198.636753 [cm-1] ( -0.134374 0.060270 0.111476 -0.088504 -0.140232 0.024393 ) ( 0.292958 0.211618 -0.199635 -0.603107 0.635289 0.000000 ) omega( 4) = 10.435396 [THz] = 348.087326 [cm-1] ( -0.039922 -0.893157 0.168165 0.175951 0.151797 -0.190253 ) ( -0.053209 0.033975 -0.083204 0.179400 0.197756 0.000000 ) omega( 5) = 10.822365 [THz] = 360.995222 [cm-1] ( 0.041603 0.020826 0.264139 0.620443 -0.654985 0.160353 ) ( -0.016431 -0.275870 0.076990 -0.009204 0.077539 0.000000 ) omega( 6) = 10.898275 [THz] = 363.527338 [cm-1] ( -0.123683 -0.170190 -0.671470 -0.072314 -0.138556 0.660987 ) ( -0.009311 0.020921 0.098154 0.108957 0.146649 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 -1.0000 0.0000 ************************************************************************** omega( 1) = 3.479026 [THz] = 116.047821 [cm-1] ( 0.627787 0.362453 -0.000000 -0.000000 0.000000 -0.000000 ) ( 0.000000 -0.000000 -0.000000 0.258477 0.638515 0.000000 ) omega( 2) = 3.713952 [THz] = 123.884090 [cm-1] ( -0.000000 -0.000000 -0.122186 -0.227223 0.541926 -0.291413 ) ( 0.391758 -0.633530 0.000000 -0.000000 -0.000000 0.000000 ) omega( 3) = 6.149076 [THz] = 205.111111 [cm-1] ( 0.119753 0.069139 -0.000000 0.000000 -0.000000 -0.000000 ) ( -0.000000 0.000000 -0.000000 0.897078 -0.419678 0.000000 ) omega( 4) = 10.427362 [THz] = 347.819350 [cm-1] ( -0.000000 -0.000000 -0.069260 0.061560 0.636081 0.715641 ) ( -0.259338 -0.086112 0.000000 0.000000 0.000000 -0.000000 ) omega( 5) = 10.515294 [THz] = 350.752467 [cm-1] ( 0.808076 0.466543 0.000000 0.000000 0.000000 0.000000 ) ( -0.000000 -0.000000 -0.000000 -0.193595 -0.303105 0.000000 ) omega( 6) = 11.313910 [THz] = 377.391425 [cm-1] ( 0.000000 0.000000 -0.712184 -0.691081 -0.001157 0.001193 ) ( -0.030113 0.119545 0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.3.40000644000175000017500000001470512341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Done Compute atoms: 1, PHONON : 0.31s CPU 0.35s WALL Not diagonalizing because representation 0 is not done PHONON : 0.31s CPU 0.35s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.31s CPU 0.35s WALL This run was terminated on: 10:46:58 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.4.20000644000175000017500000004101012341332531022452 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 88, 4) NL pseudopotentials 0.01 Mb ( 88, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 88, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/4.2/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.43s CPU 0.47s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-04 iter # 2 total cpu time : 0.6 secs av.it.: 8.0 thresh= 1.937E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.911E-03 iter # 3 total cpu time : 0.6 secs av.it.: 6.7 thresh= 5.395E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.659E-07 iter # 4 total cpu time : 0.7 secs av.it.: 7.8 thresh= 7.523E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.673E-09 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.52 PHONON : 0.58s CPU 0.67s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.15s CPU 0.20s WALL ( 1 calls) phqscf : 0.15s CPU 0.20s WALL ( 2 calls) solve_linter : 0.16s CPU 0.20s WALL ( 1 calls) phqscf : 0.16s CPU 0.20s WALL ( 3 calls) solve_linter : 0.16s CPU 0.20s WALL ( 2 calls) solve_linter : 0.16s CPU 0.20s WALL ( 3 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.11s CPU 0.15s WALL ( 48 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.00s CPU 0.01s WALL ( 36 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.11s CPU 0.15s WALL ( 48 calls) ch_psi : 0.11s CPU 0.14s WALL ( 412 calls) ch_psi : 0.11s CPU 0.14s WALL ( 412 calls) h_psiq : 0.09s CPU 0.13s WALL ( 412 calls) last : 0.02s CPU 0.01s WALL ( 412 calls) h_psiq : 0.09s CPU 0.13s WALL ( 412 calls) firstfft : 0.04s CPU 0.05s WALL ( 1419 calls) secondfft : 0.05s CPU 0.05s WALL ( 1419 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 740 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 1200 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.16s CPU 0.20s WALL ( 6134 calls) davcio : 0.00s CPU 0.00s WALL ( 302 calls) write_rec : 0.00s CPU 0.00s WALL ( 4 calls) PHONON : 0.59s CPU 0.67s WALL This run was terminated on: 10:45:44 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.6.40000644000175000017500000002313512341332531023236 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.48s CPU 0.52s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.5 thresh= 8.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.235E-04 iter # 3 total cpu time : 0.7 secs av.it.: 7.6 thresh= 1.495E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.084E-07 iter # 4 total cpu time : 0.8 secs av.it.: 8.2 thresh= 7.130E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.252E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.0 thresh= 6.520E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.057E-11 iter # 6 total cpu time : 1.0 secs av.it.: 8.8 thresh= 8.976E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-11 iter # 7 total cpu time : 1.0 secs av.it.: 8.6 thresh= 4.014E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-12 iter # 8 total cpu time : 1.1 secs av.it.: 8.6 thresh= 1.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-12 iter # 9 total cpu time : 1.2 secs av.it.: 7.7 thresh= 1.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.358E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.01s CPU 1.24s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.53s CPU 0.72s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.53s CPU 0.72s WALL ( 1 calls) solve_linter : 0.52s CPU 0.71s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.53s CPU 0.72s WALL ( 1 calls) solve_linter : 0.52s CPU 0.71s WALL ( 1 calls) solve_linter : 0.52s CPU 0.71s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 160 calls) cgsolve : 0.39s CPU 0.55s WALL ( 160 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 160 calls) vpsifft : 0.04s CPU 0.05s WALL ( 160 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.00s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) cgsolve : 0.39s CPU 0.55s WALL ( 160 calls) ch_psi : 0.37s CPU 0.52s WALL ( 1521 calls) ch_psi : 0.37s CPU 0.52s WALL ( 1521 calls) h_psiq : 0.33s CPU 0.48s WALL ( 1521 calls) last : 0.04s CPU 0.04s WALL ( 1521 calls) h_psiq : 0.33s CPU 0.48s WALL ( 1521 calls) firstfft : 0.14s CPU 0.20s WALL ( 5478 calls) secondfft : 0.14s CPU 0.20s WALL ( 5478 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 1521 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 160 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 3202 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.35s CPU 0.45s WALL ( 13516 calls) davcio : 0.00s CPU 0.01s WALL ( 932 calls) write_rec : 0.01s CPU 0.02s WALL ( 9 calls) PHONON : 1.01s CPU 1.24s WALL This run was terminated on: 10:47:33 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.6.30000644000175000017500000004537012341332531022472 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 87, 4) NL pseudopotentials 0.01 Mb ( 87, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 87, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/6.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.52s CPU 0.59s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-04 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.52 PHONON : 0.57s CPU 0.67s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.06s CPU 0.07s WALL ( 1 calls) phqscf : 0.06s CPU 0.07s WALL ( 2 calls) solve_linter : 0.06s CPU 0.07s WALL ( 1 calls) phqscf : 0.06s CPU 0.07s WALL ( 3 calls) solve_linter : 0.06s CPU 0.07s WALL ( 2 calls) solve_linter : 0.06s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.04s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.04s CPU 0.05s WALL ( 20 calls) ch_psi : 0.04s CPU 0.05s WALL ( 150 calls) ch_psi : 0.04s CPU 0.05s WALL ( 150 calls) h_psiq : 0.03s CPU 0.05s WALL ( 150 calls) last : 0.01s CPU 0.00s WALL ( 150 calls) h_psiq : 0.03s CPU 0.05s WALL ( 150 calls) firstfft : 0.01s CPU 0.02s WALL ( 538 calls) secondfft : 0.01s CPU 0.02s WALL ( 538 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 698 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 928 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.15s CPU 0.18s WALL ( 5604 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.57s CPU 0.67s WALL This run was terminated on: 10:46: 8 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.phdos0000644000175000017500000002420712341332531022061 0ustar mbamba -4.8477E-06 0.0000E+00 1.0000E+00 6.7926E-07 2.0000E+00 2.7170E-06 3.0000E+00 6.1133E-06 4.0000E+00 1.0868E-05 5.0000E+00 1.6981E-05 6.0000E+00 2.4453E-05 7.0000E+00 3.3284E-05 8.0000E+00 4.3473E-05 9.0000E+00 5.5020E-05 1.0000E+01 6.7926E-05 1.1000E+01 8.2190E-05 1.2000E+01 9.7813E-05 1.3000E+01 1.1479E-04 1.4000E+01 1.3313E-04 1.5000E+01 1.5283E-04 1.6000E+01 1.7389E-04 1.7000E+01 1.9631E-04 1.8000E+01 2.2008E-04 1.9000E+01 2.4521E-04 2.0000E+01 2.7170E-04 2.1000E+01 2.9955E-04 2.2000E+01 3.2876E-04 2.3000E+01 3.5933E-04 2.4000E+01 3.9125E-04 2.5000E+01 4.2454E-04 2.6000E+01 4.5918E-04 2.7000E+01 4.9518E-04 2.8000E+01 5.3254E-04 2.9000E+01 5.7126E-04 3.0000E+01 6.1133E-04 3.1000E+01 6.5277E-04 3.2000E+01 6.9556E-04 3.3000E+01 7.3971E-04 3.4000E+01 7.8522E-04 3.5000E+01 8.3209E-04 3.6000E+01 8.8032E-04 3.7000E+01 9.2990E-04 3.8000E+01 9.8085E-04 3.9000E+01 1.0332E-03 4.0000E+01 1.0868E-03 4.1000E+01 1.1418E-03 4.2000E+01 1.1982E-03 4.3000E+01 1.2559E-03 4.4000E+01 1.6303E-03 4.5000E+01 2.0658E-03 4.6000E+01 2.4902E-03 4.7000E+01 2.9034E-03 4.8000E+01 3.3055E-03 4.9000E+01 3.6965E-03 5.0000E+01 4.0764E-03 5.1000E+01 4.4451E-03 5.2000E+01 4.8027E-03 5.3000E+01 5.1491E-03 5.4000E+01 5.4844E-03 5.5000E+01 5.8086E-03 5.6000E+01 6.1217E-03 5.7000E+01 6.4236E-03 5.8000E+01 6.7144E-03 5.9000E+01 6.9940E-03 6.0000E+01 7.2875E-03 6.1000E+01 7.6453E-03 6.2000E+01 8.0192E-03 6.3000E+01 8.4564E-03 6.4000E+01 9.0622E-03 6.5000E+01 9.8319E-03 6.6000E+01 1.0766E-02 6.7000E+01 1.1964E-02 6.8000E+01 1.3503E-02 6.9000E+01 1.5037E-02 7.0000E+01 1.6563E-02 7.1000E+01 1.8082E-02 7.2000E+01 1.9594E-02 7.3000E+01 2.1099E-02 7.4000E+01 2.2597E-02 7.5000E+01 2.4087E-02 7.6000E+01 2.5570E-02 7.7000E+01 2.7046E-02 7.8000E+01 2.8504E-02 7.9000E+01 3.9448E-02 8.0000E+01 2.6597E-02 8.1000E+01 2.7015E-02 8.2000E+01 2.7423E-02 8.3000E+01 2.7822E-02 8.4000E+01 2.8210E-02 8.5000E+01 2.8588E-02 8.6000E+01 2.8957E-02 8.7000E+01 2.9315E-02 8.8000E+01 2.9664E-02 8.9000E+01 3.0003E-02 9.0000E+01 3.0332E-02 9.1000E+01 3.0651E-02 9.2000E+01 3.1051E-02 9.3000E+01 3.5973E-02 9.4000E+01 4.7867E-02 9.5000E+01 4.9294E-02 9.6000E+01 4.7869E-02 9.7000E+01 4.2476E-02 9.8000E+01 4.1251E-02 9.9000E+01 4.0003E-02 1.0000E+02 3.8729E-02 1.0100E+02 3.7431E-02 1.0200E+02 3.6044E-02 1.0300E+02 3.4651E-02 1.0400E+02 3.3312E-02 1.0500E+02 3.2027E-02 1.0600E+02 3.0797E-02 1.0700E+02 2.9621E-02 1.0800E+02 3.0711E-02 1.0900E+02 3.1076E-02 1.1000E+02 3.0446E-02 1.1100E+02 2.9397E-02 1.1200E+02 2.8536E-02 1.1300E+02 2.7862E-02 1.1400E+02 2.7374E-02 1.1500E+02 2.7074E-02 1.1600E+02 2.6961E-02 1.1700E+02 2.7361E-02 1.1800E+02 2.7783E-02 1.1900E+02 3.0783E-02 1.2000E+02 2.8836E-02 1.2100E+02 2.9147E-02 1.2200E+02 2.8854E-02 1.2300E+02 2.7957E-02 1.2400E+02 2.6434E-02 1.2500E+02 2.4513E-02 1.2600E+02 2.2636E-02 1.2700E+02 2.0804E-02 1.2800E+02 1.9017E-02 1.2900E+02 1.7275E-02 1.3000E+02 1.5578E-02 1.3100E+02 1.3926E-02 1.3200E+02 1.2095E-02 1.3300E+02 9.7202E-03 1.3400E+02 7.6828E-03 1.3500E+02 5.9828E-03 1.3600E+02 4.6201E-03 1.3700E+02 3.5947E-03 1.3800E+02 2.9066E-03 1.3900E+02 2.5557E-03 1.4000E+02 2.5282E-03 1.4100E+02 2.5862E-03 1.4200E+02 2.6448E-03 1.4300E+02 2.7040E-03 1.4400E+02 2.7662E-03 1.4500E+02 2.8646E-03 1.4600E+02 2.9642E-03 1.4700E+02 3.0651E-03 1.4800E+02 3.1673E-03 1.4900E+02 3.2707E-03 1.5000E+02 3.3755E-03 1.5100E+02 3.4815E-03 1.5200E+02 3.5889E-03 1.5300E+02 3.6975E-03 1.5400E+02 3.8074E-03 1.5500E+02 3.9185E-03 1.5600E+02 4.0310E-03 1.5700E+02 4.1447E-03 1.5800E+02 4.2598E-03 1.5900E+02 4.3761E-03 1.6000E+02 4.4937E-03 1.6100E+02 4.6126E-03 1.6200E+02 4.7327E-03 1.6300E+02 4.8542E-03 1.6400E+02 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1.5975E-02 3.4700E+02 3.6537E-02 3.4800E+02 1.3078E-01 3.4900E+02 1.0043E-01 3.5000E+02 8.4822E-02 3.5100E+02 7.8255E-02 3.5200E+02 8.0791E-02 3.5300E+02 8.3135E-02 3.5400E+02 8.5461E-02 3.5500E+02 8.7773E-02 3.5600E+02 9.0070E-02 3.5700E+02 9.2352E-02 3.5800E+02 1.0486E-01 3.5900E+02 1.1127E-01 3.6000E+02 1.0519E-01 3.6100E+02 2.3126E-01 3.6200E+02 1.1962E-01 3.6300E+02 9.7279E-02 3.6400E+02 7.4183E-02 3.6500E+02 5.4161E-02 3.6600E+02 4.7338E-02 3.6700E+02 4.2202E-02 3.6800E+02 3.7541E-02 3.6900E+02 3.3019E-02 3.7000E+02 2.8419E-02 3.7100E+02 2.4392E-02 3.7200E+02 2.3937E-02 3.7300E+02 2.4345E-02 3.7400E+02 2.5617E-02 3.7500E+02 2.7753E-02 3.7600E+02 3.0891E-02 3.7700E+02 3.6566E-02 3.7800E+02 5.8889E-02 3.7900E+02 4.3028E-02 3.8000E+02 3.9053E-02 3.8100E+02 3.6519E-02 3.8200E+02 3.4718E-02 3.8300E+02 3.2975E-02 3.8400E+02 3.1421E-02 3.8500E+02 3.0055E-02 3.8600E+02 2.8846E-02 3.8700E+02 2.7712E-02 3.8800E+02 2.6648E-02 3.8900E+02 2.5654E-02 3.9000E+02 2.4729E-02 3.9100E+02 2.3875E-02 3.9200E+02 2.3090E-02 3.9300E+02 2.2375E-02 3.9400E+02 2.1458E-02 3.9500E+02 2.0472E-02 3.9600E+02 2.0336E-02 3.9700E+02 2.1852E-02 3.9800E+02 2.2353E-02 3.9900E+02 2.0839E-02 4.0000E+02 1.7738E-02 4.0100E+02 1.6265E-02 4.0200E+02 1.4858E-02 4.0300E+02 1.3519E-02 4.0400E+02 1.2247E-02 4.0500E+02 1.1042E-02 4.0600E+02 9.9044E-03 4.0700E+02 8.8338E-03 4.0800E+02 7.8405E-03 4.0900E+02 6.9505E-03 4.1000E+02 7.5859E-03 4.1100E+02 5.6528E-03 4.1200E+02 3.0111E-03 4.1300E+02 8.8069E-05 4.1400E+02 0.0000E+00 PHonon/examples/GRID_recover_example/reference/alas.dyn80000644000175000017500000002007212341332531021622 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.18580471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.23726461 0.00000000 0.00000000 0.02011375 0.00000000 0.00000000 0.00000000 -0.02011375 0.23726461 0.00000000 1 2 0.00000000 -0.00000000 -0.08425320 0.08425320 -0.08425320 -0.08425320 -0.07576201 0.07576201 0.00000000 0.00000000 0.00000000 -0.00000000 -0.07576201 -0.07576201 0.00000000 -0.00000000 0.00000000 0.00000000 2 1 0.00000000 -0.00000000 -0.07576201 -0.07576201 -0.07576201 0.07576201 -0.08425320 -0.08425320 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.08425320 0.08425320 -0.00000000 -0.00000000 0.00000000 0.00000000 2 2 0.22918664 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.24900567 0.00000000 0.00000000 0.02423117 0.00000000 0.00000000 -0.00000000 -0.02423117 0.24900567 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.18580471 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.23726461 0.00000000 0.00000000 -0.02011375 0.00000000 0.00000000 0.00000000 0.02011375 0.23726461 0.00000000 1 2 0.00000000 0.00000000 -0.08425320 -0.08425320 -0.08425320 0.08425320 -0.07576201 -0.07576201 -0.00000000 0.00000000 0.00000000 0.00000000 -0.07576201 0.07576201 -0.00000000 0.00000000 -0.00000000 0.00000000 2 1 0.00000000 0.00000000 -0.07576201 0.07576201 -0.07576201 -0.07576201 -0.08425320 0.08425320 0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425320 -0.08425320 0.00000000 0.00000000 0.00000000 0.00000000 2 2 0.22918664 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.24900567 0.00000000 0.00000000 -0.02423117 0.00000000 0.00000000 0.00000000 0.02423117 0.24900567 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.23726461 0.00000000 0.00000000 -0.02011375 0.00000000 0.00000000 0.00000000 0.02011375 0.23726461 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18580471 0.00000000 1 2 -0.00000000 0.00000000 0.00000000 0.00000000 -0.07576201 -0.07576201 -0.00000000 0.00000000 0.00000000 0.00000000 -0.07576201 0.07576201 -0.08425320 -0.08425320 -0.08425320 0.08425320 0.00000000 0.00000000 2 1 0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425320 0.08425320 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.08425320 -0.08425320 -0.07576201 0.07576201 -0.07576201 -0.07576201 0.00000000 -0.00000000 2 2 0.24900567 0.00000000 -0.00000000 -0.02423117 0.00000000 0.00000000 -0.00000000 0.02423117 0.24900567 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.22918664 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.23726461 0.00000000 0.00000000 0.02011375 0.00000000 0.00000000 0.00000000 -0.02011375 0.23726461 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18580471 0.00000000 1 2 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.07576201 0.07576201 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.07576201 -0.07576201 -0.08425320 0.08425320 -0.08425320 -0.08425320 -0.00000000 -0.00000000 2 1 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.08425320 -0.08425320 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.08425320 0.08425320 -0.07576201 -0.07576201 -0.07576201 0.07576201 0.00000000 0.00000000 2 2 0.24900567 0.00000000 -0.00000000 0.02423117 0.00000000 0.00000000 -0.00000000 -0.02423117 0.24900567 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.22918664 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.23726461 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.02011375 0.00000000 0.00000000 0.18580471 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02011375 -0.00000000 0.00000000 0.23726461 0.00000000 1 2 0.00000000 0.00000000 -0.07576201 -0.07576201 0.00000000 0.00000000 -0.08425320 -0.08425320 0.00000000 0.00000000 -0.08425320 0.08425320 0.00000000 0.00000000 -0.07576201 0.07576201 0.00000000 0.00000000 2 1 0.00000000 0.00000000 -0.08425320 0.08425320 0.00000000 -0.00000000 -0.07576201 0.07576201 0.00000000 0.00000000 -0.07576201 -0.07576201 0.00000000 0.00000000 -0.08425320 -0.08425320 0.00000000 -0.00000000 2 2 0.24900567 0.00000000 0.00000000 -0.00000000 0.00000000 -0.02423117 0.00000000 -0.00000000 0.22918664 0.00000000 0.00000000 -0.00000000 0.00000000 0.02423117 0.00000000 -0.00000000 0.24900567 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 1.000000000 ) 1 1 0.23726461 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02011375 0.00000000 0.00000000 0.18580471 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.02011375 -0.00000000 0.00000000 0.23726461 0.00000000 1 2 -0.00000000 0.00000000 -0.07576201 0.07576201 -0.00000000 0.00000000 -0.08425320 0.08425320 0.00000000 -0.00000000 -0.08425320 -0.08425320 -0.00000000 0.00000000 -0.07576201 -0.07576201 -0.00000000 0.00000000 2 1 -0.00000000 0.00000000 -0.08425320 -0.08425320 -0.00000000 0.00000000 -0.07576201 -0.07576201 0.00000000 0.00000000 -0.07576201 0.07576201 -0.00000000 0.00000000 -0.08425320 0.08425320 -0.00000000 0.00000000 2 2 0.24900567 0.00000000 0.00000000 -0.00000000 -0.00000000 0.02423117 0.00000000 -0.00000000 0.22918664 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.02423117 0.00000000 -0.00000000 0.24900567 0.00000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.749386 [THz] = 125.066066 [cm-1] ( 0.522172 0.522172 -0.000000 0.000000 -0.000000 -0.000000 ) ( -0.000000 0.000000 -0.000000 0.476798 0.476798 0.000000 ) omega( 2) = 4.019685 [THz] = 134.082262 [cm-1] ( -0.000000 -0.000000 -0.235911 0.388745 -0.388745 -0.235911 ) ( -0.743857 0.181998 -0.000000 -0.000000 -0.000000 0.000000 ) omega( 3) = 5.968767 [THz] = 199.096633 [cm-1] ( 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 ) ( -0.000000 0.000000 0.000000 -0.707107 0.707107 0.000000 ) omega( 4) = 10.536940 [THz] = 351.474490 [cm-1] ( -0.657798 -0.657798 -0.000000 -0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 -0.000000 0.259427 0.259427 0.000000 ) omega( 5) = 10.643269 [THz] = 355.021227 [cm-1] ( 0.000000 0.000000 -0.670820 -0.223607 -0.223607 0.670820 ) ( 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 ) omega( 6) = 10.758326 [THz] = 358.859129 [cm-1] ( 0.000000 0.000000 0.176151 -0.653511 0.653511 0.176151 ) ( -0.250898 0.144358 -0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.ph.out.5.60000644000175000017500000004537012341332531022474 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 83, 4) NL pseudopotentials 0.01 Mb ( 83, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 83, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/5.6/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' To be done Compute atoms: 2, PHONON : 0.50s CPU 0.58s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.51 PHONON : 0.55s CPU 0.65s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 1 calls) phqscf : 0.05s CPU 0.07s WALL ( 3 calls) solve_linter : 0.05s CPU 0.07s WALL ( 2 calls) solve_linter : 0.05s CPU 0.07s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.03s CPU 0.05s WALL ( 20 calls) ch_psi : 0.03s CPU 0.05s WALL ( 149 calls) ch_psi : 0.03s CPU 0.05s WALL ( 149 calls) h_psiq : 0.03s CPU 0.04s WALL ( 149 calls) last : 0.00s CPU 0.00s WALL ( 149 calls) h_psiq : 0.03s CPU 0.04s WALL ( 149 calls) firstfft : 0.01s CPU 0.02s WALL ( 491 calls) secondfft : 0.01s CPU 0.02s WALL ( 491 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 669 calls) incdrhoscf : 0.00s CPU 0.01s WALL ( 20 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 898 calls) fft : 0.00s CPU 0.00s WALL ( 9 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.14s CPU 0.18s WALL ( 5370 calls) davcio : 0.00s CPU 0.00s WALL ( 162 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 0.55s CPU 0.65s WALL This run was terminated on: 10:46: 3 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.7.30000644000175000017500000003567712341332531022504 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 80, 4) NL pseudopotentials 0.01 Mb ( 80, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 80, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/7.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, PHONON : 0.30s CPU 0.33s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06 iter # 2 total cpu time : 0.4 secs av.it.: 9.5 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.375E-07 iter # 3 total cpu time : 0.4 secs av.it.: 9.2 thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10 iter # 4 total cpu time : 0.5 secs av.it.: 9.3 thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.046E-12 iter # 5 total cpu time : 0.5 secs av.it.: 9.2 thresh= 1.430E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.03s CPU 0.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.04s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls) cegterg : 0.02s CPU 0.03s WALL ( 6 calls) Called by *egterg: h_psi : 0.02s CPU 0.03s WALL ( 82 calls) g_psi : 0.00s CPU 0.00s WALL ( 70 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 76 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 376 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 706 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.09s CPU 0.11s WALL ( 3284 calls) davcio : 0.00s CPU 0.00s WALL ( 158 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 3332 calls) PHONON : 0.44s CPU 0.51s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.14s CPU 0.18s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.14s CPU 0.17s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.14s CPU 0.18s WALL ( 1 calls) solve_linter : 0.14s CPU 0.17s WALL ( 1 calls) solve_linter : 0.14s CPU 0.17s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.08s CPU 0.11s WALL ( 30 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 24 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.00s WALL ( 5 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.08s CPU 0.11s WALL ( 30 calls) ch_psi : 0.08s CPU 0.11s WALL ( 294 calls) ch_psi : 0.08s CPU 0.11s WALL ( 294 calls) h_psiq : 0.07s CPU 0.10s WALL ( 294 calls) last : 0.01s CPU 0.01s WALL ( 294 calls) h_psiq : 0.07s CPU 0.10s WALL ( 294 calls) firstfft : 0.03s CPU 0.04s WALL ( 1086 calls) secondfft : 0.03s CPU 0.04s WALL ( 1086 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 376 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 30 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 706 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.09s CPU 0.11s WALL ( 3284 calls) davcio : 0.00s CPU 0.00s WALL ( 158 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 0.44s CPU 0.51s WALL This run was terminated on: 10:46:19 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.5.10000644000175000017500000002252512341332531023234 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 24 610 610 161 Max 61 61 25 613 613 162 Sum 241 241 97 2445 2445 645 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.50s CPU 0.55s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 2 total cpu time : 0.6 secs av.it.: 8.7 thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.311E-04 iter # 3 total cpu time : 0.7 secs av.it.: 7.8 thresh= 1.520E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-06 iter # 4 total cpu time : 0.8 secs av.it.: 8.4 thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.462E-09 iter # 5 total cpu time : 0.9 secs av.it.: 8.7 thresh= 8.638E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.079E-10 iter # 6 total cpu time : 1.0 secs av.it.: 8.6 thresh= 2.466E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.880E-12 iter # 7 total cpu time : 1.1 secs av.it.: 8.5 thresh= 3.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.92s CPU 1.10s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.42s CPU 0.55s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.42s CPU 0.55s WALL ( 1 calls) solve_linter : 0.42s CPU 0.54s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.42s CPU 0.55s WALL ( 1 calls) solve_linter : 0.42s CPU 0.54s WALL ( 1 calls) solve_linter : 0.42s CPU 0.54s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 120 calls) cgsolve : 0.32s CPU 0.43s WALL ( 120 calls) incdrhoscf : 0.04s CPU 0.04s WALL ( 120 calls) vpsifft : 0.03s CPU 0.04s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 6 calls) cgsolve : 0.32s CPU 0.43s WALL ( 120 calls) ch_psi : 0.30s CPU 0.42s WALL ( 1165 calls) ch_psi : 0.30s CPU 0.42s WALL ( 1165 calls) h_psiq : 0.29s CPU 0.38s WALL ( 1165 calls) last : 0.02s CPU 0.03s WALL ( 1165 calls) h_psiq : 0.29s CPU 0.38s WALL ( 1165 calls) firstfft : 0.12s CPU 0.16s WALL ( 4235 calls) secondfft : 0.12s CPU 0.16s WALL ( 4235 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1165 calls) incdrhoscf : 0.04s CPU 0.04s WALL ( 120 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 2490 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.29s CPU 0.35s WALL ( 10390 calls) davcio : 0.00s CPU 0.00s WALL ( 708 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 0.92s CPU 1.10s WALL This run was terminated on: 10:47:13 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.3.20000644000175000017500000001470512341332531023234 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 133 Max 61 61 22 613 613 136 Sum 241 241 85 2445 2445 537 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 1, PHONON : 0.31s CPU 0.35s WALL Not diagonalizing because representation 0 is not done PHONON : 0.31s CPU 0.35s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.00s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.00s CPU 0.00s WALL ( 1 calls) General routines fft : 0.00s CPU 0.00s WALL ( 6 calls) PHONON : 0.31s CPU 0.35s WALL This run was terminated on: 10:46:55 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.3.50000644000175000017500000000456212341332531023237 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.15s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.15s CPU 0.17s WALL This run was terminated on: 10:46:59 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.4.20000644000175000017500000002221512341332531023230 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:47: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 0.46s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 5 total cpu time : 0.5 secs av.it.: 8.7 thresh= 7.532E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.131E-11 iter # 6 total cpu time : 0.6 secs av.it.: 8.3 thresh= 8.444E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.951E-10 iter # 7 total cpu time : 0.6 secs av.it.: 7.1 thresh= 1.397E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.643E-11 iter # 8 total cpu time : 0.7 secs av.it.: 7.3 thresh= 4.053E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.58s CPU 0.70s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.18s CPU 0.24s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.18s CPU 0.24s WALL ( 1 calls) solve_linter : 0.18s CPU 0.24s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.18s CPU 0.24s WALL ( 1 calls) solve_linter : 0.18s CPU 0.24s WALL ( 1 calls) solve_linter : 0.18s CPU 0.24s WALL ( 1 calls) ortho : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 0.14s CPU 0.18s WALL ( 48 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) vpsifft : 0.01s CPU 0.02s WALL ( 48 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 4 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 4 calls) cgsolve : 0.14s CPU 0.18s WALL ( 48 calls) ch_psi : 0.13s CPU 0.17s WALL ( 448 calls) ch_psi : 0.13s CPU 0.17s WALL ( 448 calls) h_psiq : 0.12s CPU 0.16s WALL ( 448 calls) last : 0.01s CPU 0.02s WALL ( 448 calls) h_psiq : 0.12s CPU 0.16s WALL ( 448 calls) firstfft : 0.05s CPU 0.06s WALL ( 1570 calls) secondfft : 0.06s CPU 0.07s WALL ( 1570 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 448 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 48 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 992 calls) fft : 0.00s CPU 0.00s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 6 calls) fftw : 0.12s CPU 0.15s WALL ( 3908 calls) davcio : 0.00s CPU 0.00s WALL ( 312 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 0.58s CPU 0.70s WALL This run was terminated on: 10:47: 4 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.ph.out.2.30000644000175000017500000003703212341332531022462 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:45:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 610 610 132 Max 61 61 22 613 613 135 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 82, 4) NL pseudopotentials 0.01 Mb ( 82, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.00 Mb ( 611) G-vector shells 0.00 Mb ( 60) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 82, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /scratch/tmp/2.3/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9794 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5284 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8213 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7951 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1427 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1816 -0.0414 2.3127 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4215 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 611 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.39s CPU 0.44s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06 iter # 2 total cpu time : 0.6 secs av.it.: 9.2 thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.099E-08 iter # 3 total cpu time : 0.7 secs av.it.: 9.2 thresh= 3.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.891E-11 Maximum CPU time exceeded max_seconds = 0.50 elapsed seconds = 0.56 PHONON : 0.59s CPU 0.71s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.21s CPU 0.27s WALL ( 1 calls) phqscf : 0.21s CPU 0.27s WALL ( 2 calls) solve_linter : 0.21s CPU 0.27s WALL ( 1 calls) phqscf : 0.21s CPU 0.27s WALL ( 3 calls) solve_linter : 0.21s CPU 0.27s WALL ( 2 calls) solve_linter : 0.21s CPU 0.27s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 0.15s CPU 0.21s WALL ( 60 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 60 calls) vpsifft : 0.01s CPU 0.01s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.15s CPU 0.21s WALL ( 60 calls) ch_psi : 0.15s CPU 0.20s WALL ( 574 calls) ch_psi : 0.15s CPU 0.20s WALL ( 574 calls) h_psiq : 0.14s CPU 0.18s WALL ( 574 calls) last : 0.01s CPU 0.02s WALL ( 574 calls) h_psiq : 0.14s CPU 0.18s WALL ( 574 calls) firstfft : 0.06s CPU 0.07s WALL ( 2038 calls) secondfft : 0.05s CPU 0.07s WALL ( 2038 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 834 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 60 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1448 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 20 calls) fftw : 0.18s CPU 0.23s WALL ( 7084 calls) davcio : 0.00s CPU 0.00s WALL ( 276 calls) write_rec : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.59s CPU 0.71s WALL This run was terminated on: 10:45:26 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/reference/alas.dyn10000644000175000017500000000712612341332531021620 0ustar mbambaDynamical matrix file 2 2 2 10.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 2 'As ' 68285.402620549852 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.21170917 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.21170917 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21170917 0.00000000 1 2 -0.21171175 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.21171175 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.21171175 0.00000000 2 1 -0.21171175 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.21171175 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.21171175 0.00000000 2 2 0.21208576 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.21208576 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.21208576 0.00000000 Dielectric Tensor: 13.742266398648 -0.000000000000 0.000000000000 -0.000000000000 13.742266398648 -0.000000000000 0.000000000000 -0.000000000000 13.742266398648 Effective Charges E-U: Z_{alpha}{s,beta} atom # 1 1.882936237742 0.000000000000 0.000000000000 0.000000000000 1.882936237742 -0.000000000000 0.000000000000 -0.000000000000 1.882936237742 atom # 2 -3.233577271154 0.000000000000 0.000000000000 0.000000000000 -3.233577271154 0.000000000000 -0.000000000000 -0.000000000000 -3.233577271154 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.208030 [THz] = 6.939128 [cm-1] ( 0.349334 0.000000 0.614836 0.000000 -0.013449 0.000000 ) ( 0.349168 0.000000 0.614543 0.000000 -0.013443 0.000000 ) omega( 2) = 0.208030 [THz] = 6.939128 [cm-1] ( 0.581793 -0.000000 -0.335415 0.000000 -0.221929 0.000000 ) ( 0.581516 -0.000000 -0.335255 0.000000 -0.221823 0.000000 ) omega( 3) = 0.208030 [THz] = 6.939128 [cm-1] ( -0.199301 0.000000 0.098551 0.000000 -0.671420 0.000000 ) ( -0.199206 0.000000 0.098504 0.000000 -0.671100 0.000000 ) omega( 4) = 11.258361 [THz] = 375.538498 [cm-1] ( 0.423635 0.000000 -0.840023 0.000000 0.000000 0.000000 ) ( -0.152631 0.000000 0.302651 0.000000 0.000000 0.000000 ) omega( 5) = 11.258361 [THz] = 375.538498 [cm-1] ( 0.724181 0.000000 0.365214 0.000000 -0.476746 0.000000 ) ( -0.260915 0.000000 -0.131583 0.000000 0.171766 0.000000 ) omega( 6) = 11.258361 [THz] = 375.538498 [cm-1] ( -0.425677 0.000000 -0.214675 0.000000 -0.811061 0.000000 ) ( 0.153367 0.000000 0.077345 0.000000 0.292216 0.000000 ) ************************************************************************** PHonon/examples/GRID_recover_example/reference/alas.dyn00000644000175000017500000000113212341332531021606 0ustar mbamba 4 4 4 8 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 -0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 PHonon/examples/GRID_recover_example/reference/alas.ph.rec.out.1.30000644000175000017500000000456212341332531023233 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 10:46:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 20 610 610 114 Max 61 61 22 613 613 115 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 PHONON : 0.16s CPU 0.17s WALL INITIALIZATION: init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: General routines fft : 0.00s CPU 0.00s WALL ( 3 calls) PHONON : 0.16s CPU 0.17s WALL This run was terminated on: 10:46:38 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_recover_example/run_example_20000755000175000017500000001634112341332531020632 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example illustrates the use of image parallelization in ph.x." $ECHO "It calculates the phonon dos of AlAs in zincblende structure as" $ECHO "example02. Moreover it stop and recovers the calculation." $ECHO "NB: It uses the variables PARA_IMAGE_PREFIX and PARA_IMAGE_POSTFIX" $ECHO "in environment_variables" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_2" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_2 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_IMAGE_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/ph.x $PARA_IMAGE_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x with images as: $PH_IMAGE_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph*/alas* $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # # phonon calculation on a (444) uniform grid of q-points. Stops the calculation # after a certain amount of time # cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 max_seconds=7, amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation using images...\c" $PH_IMAGE_COMMAND < alas.ph.in > alas.ph.out $ECHO " done" # # phonon calculation on a (444) uniform grid of q-points # cat > alas.ph.rec.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., recover=.true. nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " recovering the phonon calculation using images...\c" $PH_IMAGE_COMMAND < alas.ph.rec.in > alas.ph.rec.out check_failure $? $ECHO " done" cat > alas.ph.collect.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 recover=.true., amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation without images to collect results...\c" $PH_COMMAND < alas.ph.collect.in > alas.ph.collect.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp < /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > pt.scf_ph.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Pt.rel-pz-n-rrkjus.UPF 0.0 0.0000000 0.00000000 0.0 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true true 30.0 250.0 0.7 1.0d-8 smearing mp 0.02 true true 2 2 2 1 1 1 EOF $ECHO " running the scf calculation for Pt with spin-orbit coupling...\c" $PW_COMMAND < pt.scf_ph.xml > pt.scf_ph.out check_failure $? $ECHO " done" cat > pt.ph.in << EOF phonons of Pt at Gamma &inputph amass(1)=195.078, prefix='Pt', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.ph.in > pt.ph.out check_failure $? $ECHO " done" cat > pt.phX.in << EOF phonons of Pt at X &inputph amass(1)=195.078, prefix='Pt', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example06/README0000644000175000017500000000064412341332531014637 0ustar mbambaThis example shows how to use pw.x to calculate phonons with a fully relativistic US-PP which includes spin-orbit effects. The calculation proceeds as follows: 1) make a self-consistent calculation for fcc-Pt (input=pt.scf_ph.in, output=pt.scf_ph.out). 2) make a phonon calculation at the Gamma point (input=pt.ph.in, output=pt.ph.out). 3) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out). PHonon/examples/example06/run_example0000755000175000017500000000717612341332531016233 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use ph.x to calculate the phonons at X and Gamma" $ECHO "of fcc-Pt using fully relativistic pseudo-potential and including spin-orbit coupling." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pz-n-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/platinum* rm -rf $TMP_DIR/_ph0/platinum* $ECHO " done" # self-consistent calculation cat > pt.scf_ph.in << EOF Pt Pt &control calculation = 'scf' restart_mode='from_scratch', prefix='platinum', tprnfor = .true., tstress =.true., pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutwfc =30.0, ecutrho =250.0, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Pt 0.0 Pt.rel-pz-n-rrkjus.UPF ATOMIC_POSITIONS (alat) Pt 0.0000000 0.00000000 0.0 K_POINTS AUTOMATIC 2 2 2 1 1 1 EOF $ECHO " running the scf calculation for Pt with spin-orbit coupling...\c" $PW_COMMAND < pt.scf_ph.in > pt.scf_ph.out check_failure $? $ECHO " done" cat > pt.ph.in << EOF phonons of Pt at Gamma &inputph amass(1)=195.078, prefix='platinum', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.ph.in > pt.ph.out check_failure $? $ECHO " done" cat > pt.phX.in << EOF phonons of Pt at X &inputph amass(1)=195.078, prefix='platinum', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Pt with spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example06/reference/0000755000175000017500000000000012341332543015714 5ustar mbambaPHonon/examples/example06/reference/pt.scf_ph.out0000644000175000017500000002500612341332531020331 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 18: 5:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 55 18 1712 554 102 Max 119 56 19 1715 561 104 Sum 475 223 73 6855 2229 411 bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file: /home/espresso/SVN/espresso/pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: 4baafe8ec1942611396c7a5466f52249 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 146, 18) NL pseudopotentials 0.03 Mb ( 73, 26) Each V/rho on FFT grid 0.08 Mb ( 5103) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 146, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 0.62 Mb ( 5103, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 9.99989, renormalised to 10.00000 Starting wfc are 12 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 7.2 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.6 secs total energy = -69.50302463 Ry Harris-Foulkes estimate = -69.50464078 Ry estimated scf accuracy < 0.00285687 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -69.50359633 Ry Harris-Foulkes estimate = -69.50389842 Ry estimated scf accuracy < 0.00051887 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.8 secs total energy = -69.50371003 Ry Harris-Foulkes estimate = -69.50371593 Ry estimated scf accuracy < 0.00002204 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -69.50371193 Ry Harris-Foulkes estimate = -69.50371193 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-10, avg # of iterations = 3.0 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3104 13.3104 13.5795 13.5795 14.7740 14.7740 16.0687 16.0687 16.6619 16.6619 31.1505 31.1505 35.9702 35.9702 39.8080 39.8081 k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2908 11.2908 12.4158 12.4158 13.9356 13.9356 15.5885 15.5885 17.8742 17.8742 20.6638 20.6638 25.0086 25.0086 31.6341 31.6341 33.8372 33.8372 the Fermi energy is 17.9290 ev ! total energy = -69.50371199 Ry Harris-Foulkes estimate = -69.50371200 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 17.02511243 Ry hartree contribution = 3.82830304 Ry xc contribution = -28.56279988 Ry ewald contribution = -61.79059399 Ry smearing contrib. (-TS) = -0.00373359 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -23.04 -0.00015661 -0.00000000 -0.00000000 -23.04 -0.00 -0.00 0.00000000 -0.00015661 0.00000000 0.00 -23.04 0.00 -0.00000000 0.00000000 -0.00015661 -0.00 0.00 -23.04 Writing output data file platinum.save init_run : 0.31s CPU 0.31s WALL ( 1 calls) electrons : 0.47s CPU 0.47s WALL ( 1 calls) forces : 0.04s CPU 0.04s WALL ( 1 calls) stress : 0.31s CPU 0.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.18s CPU 0.19s WALL ( 6 calls) sum_band : 0.14s CPU 0.14s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 6 calls) newd : 0.14s CPU 0.15s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls) cegterg : 0.18s CPU 0.18s WALL ( 12 calls) Called by *egterg: h_psi : 0.10s CPU 0.11s WALL ( 45 calls) s_psi : 0.01s CPU 0.01s WALL ( 45 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 41 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 45 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 61 calls) fft : 0.03s CPU 0.03s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 0.09s CPU 0.09s WALL ( 2856 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.03s CPU 0.03s WALL ( 3053 calls) PWSCF : 1.33s CPU 1.34s WALL This run was terminated on: 18: 5:18 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example06/reference/pt.ph.out0000644000175000017500000002645012341332531017502 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 18: 5:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 55 18 1712 554 102 Max 119 56 19 1715 561 104 Sum 475 223 73 6855 2229 411 Check: negative/imaginary core charge= -0.000004 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 250.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.42000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 561 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Pt read from file: /home/espresso/SVN/espresso/pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: f261d1553bb6927df7ed64af71b3a5b8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.6000 PHONON : 1.21s CPU 1.22s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 -3.1347E-38 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-25 0.0000E+00 iter # 1 total cpu time : 1.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.749E-07 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = -6.8932E-26 1.2245E-40 Pert. # 3: Fermi energy shift (Ry) = 5.1699E-26 -1.8367E-40 iter # 2 total cpu time : 2.0 secs av.it.: 12.3 thresh= 7.582E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-08 Pert. # 1: Fermi energy shift (Ry) = -2.0680E-25 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 -3.0612E-41 Pert. # 3: Fermi energy shift (Ry) = 1.8956E-25 3.0612E-41 iter # 3 total cpu time : 2.4 secs av.it.: 11.3 thresh= 1.300E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.475E-10 Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 3.0612E-41 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 -9.1835E-41 Pert. # 3: Fermi energy shift (Ry) = 1.5510E-25 -9.1835E-41 iter # 4 total cpu time : 2.8 secs av.it.: 10.2 thresh= 2.545E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.839E-13 Pert. # 1: Fermi energy shift (Ry) = -1.3786E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 2.0680E-25 -1.5306E-41 Pert. # 3: Fermi energy shift (Ry) = 2.2403E-25 -4.5918E-41 iter # 5 total cpu time : 3.2 secs av.it.: 11.5 thresh= 4.289E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.766E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 1.0340E-25 -1.5306E-41 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 -4.5918E-41 iter # 6 total cpu time : 3.6 secs av.it.: 10.2 thresh= 5.260E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.210E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.175967 [THz] = 5.869612 [cm-1] freq ( 2) = 0.175967 [THz] = 5.869612 [cm-1] freq ( 3) = 0.175967 [THz] = 5.869612 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 5.9 [cm-1] --> T_1u G_15 G_4- I PHONON : 3.61s CPU 3.65s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.54s CPU 0.55s WALL ( 1 calls) phq_init : 0.54s CPU 0.55s WALL ( 1 calls) set_drhoc : 0.23s CPU 0.23s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.29s CPU 0.29s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) dvanqq : 0.09s CPU 0.09s WALL ( 1 calls) drho : 0.14s CPU 0.14s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.18s CPU 0.18s WALL ( 1 calls) phqscf : 2.40s CPU 2.43s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.40s CPU 2.43s WALL ( 1 calls) solve_linter : 2.39s CPU 2.42s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.18s CPU 0.18s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.40s CPU 2.43s WALL ( 1 calls) solve_linter : 2.39s CPU 2.42s WALL ( 1 calls) solve_linter : 2.39s CPU 2.42s WALL ( 1 calls) dvqpsi_us : 0.06s CPU 0.06s WALL ( 6 calls) ortho : 0.03s CPU 0.03s WALL ( 36 calls) cgsolve : 0.99s CPU 1.01s WALL ( 36 calls) incdrhoscf : 0.06s CPU 0.07s WALL ( 36 calls) addusddens : 0.15s CPU 0.15s WALL ( 7 calls) vpsifft : 0.04s CPU 0.05s WALL ( 30 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 18 calls) mix_pot : 0.01s CPU 0.01s WALL ( 6 calls) ef_shift : 0.01s CPU 0.01s WALL ( 7 calls) localdos : 0.02s CPU 0.02s WALL ( 1 calls) psymdvscf : 0.70s CPU 0.70s WALL ( 6 calls) newdq : 0.27s CPU 0.27s WALL ( 6 calls) adddvscf : 0.02s CPU 0.02s WALL ( 30 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.06s CPU 0.06s WALL ( 6 calls) dvqpsi_us_on : 0.04s CPU 0.04s WALL ( 6 calls) cgsolve : 0.99s CPU 1.01s WALL ( 36 calls) ch_psi : 0.97s CPU 0.99s WALL ( 515 calls) ch_psi : 0.97s CPU 0.99s WALL ( 515 calls) h_psiq : 0.81s CPU 0.82s WALL ( 515 calls) last : 0.16s CPU 0.17s WALL ( 515 calls) h_psiq : 0.81s CPU 0.82s WALL ( 515 calls) firstfft : 0.29s CPU 0.30s WALL ( 4284 calls) secondfft : 0.25s CPU 0.27s WALL ( 4284 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 515 calls) incdrhoscf : 0.06s CPU 0.07s WALL ( 36 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.15s CPU 0.13s WALL ( 1154 calls) fft : 0.05s CPU 0.05s WALL ( 215 calls) ffts : 0.01s CPU 0.00s WALL ( 100 calls) fftw : 0.57s CPU 0.62s WALL ( 20676 calls) cinterpolate : 0.01s CPU 0.01s WALL ( 40 calls) davcio : 0.00s CPU 0.01s WALL ( 204 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 3.61s CPU 3.66s WALL This run was terminated on: 18: 5:23 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example06/reference/pt.phX.out0000644000175000017500000004562612341332531017640 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 18: 5:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 55 18 1712 554 102 Max 119 56 19 1715 561 104 Sum 475 223 73 6855 2229 411 Check: negative/imaginary core charge= -0.000004 0.000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 55 22 1712 555 152 Max 119 56 23 1715 560 153 Sum 475 223 91 6855 2229 609 bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 250.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.420000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file: /home/espresso/SVN/espresso/pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: f261d1553bb6927df7ed64af71b3a5b8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 6855 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 2229 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 150, 18) NL pseudopotentials 0.03 Mb ( 75, 26) Each V/rho on FFT grid 0.08 Mb ( 5103) Each G-vector array 0.01 Mb ( 1715) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 150, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/platinum.save/charge-density.dat Starting wfc are 12 atomic + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 15.3 total cpu time spent up to now is 0.8 secs End of band structure calculation k =-0.2500 0.2500 0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744 16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701 39.8081 39.8081 k = 0.7500 0.2500 0.2500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 0.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 1.2500-0.2500 0.7500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 0.7500 0.2500-0.2500 ( 283 PWs) bands (ev): 11.2910 11.2910 12.4161 12.4161 13.9359 13.9359 15.5889 15.5889 17.8747 17.8747 20.6641 20.6641 25.0087 25.0087 31.6343 31.6343 33.8373 33.8373 k = 1.7500 0.2500-0.2500 ( 289 PWs) bands (ev): 9.3170 9.3170 13.3107 13.3107 13.5800 13.5800 14.7744 14.7744 16.0692 16.0692 16.6624 16.6624 31.1506 31.1506 35.9701 35.9701 39.8081 39.8081 the Fermi energy is 17.9295 ev Writing output data file platinum.save bravais-lattice index = 2 lattice parameter (alat) = 7.4200 a.u. unit-cell volume = 102.1296 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 250.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.42000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 348.6487 ( 1715 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 167.3514 ( 560 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 PseudoPot. # 1 for Pt read from file: /home/espresso/SVN/espresso/pseudo/Pt.rel-pz-n-rrkjus.UPF MD5 check sum: f261d1553bb6927df7ed64af71b3a5b8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.6000 PHONON : 2.03s CPU 2.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.2 secs av.it.: 8.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.837E-04 iter # 2 total cpu time : 2.4 secs av.it.: 11.0 thresh= 2.199E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.208E-04 iter # 3 total cpu time : 2.6 secs av.it.: 9.3 thresh= 2.282E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.229E-08 iter # 4 total cpu time : 2.8 secs av.it.: 10.7 thresh= 1.493E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.950E-10 iter # 5 total cpu time : 3.0 secs av.it.: 9.7 thresh= 1.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.736E-12 iter # 6 total cpu time : 3.2 secs av.it.: 10.3 thresh= 2.176E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.785E-15 iter # 7 total cpu time : 3.4 secs av.it.: 10.7 thresh= 8.237E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-16 iter # 8 total cpu time : 3.5 secs av.it.: 9.7 thresh= 1.735E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.683E-06 iter # 2 total cpu time : 4.2 secs av.it.: 11.5 thresh= 2.772E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.051E-06 iter # 3 total cpu time : 4.6 secs av.it.: 11.2 thresh= 1.025E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.461E-09 iter # 4 total cpu time : 4.9 secs av.it.: 11.2 thresh= 4.961E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.600E-12 iter # 5 total cpu time : 5.2 secs av.it.: 11.0 thresh= 2.145E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.688E-14 iter # 6 total cpu time : 5.6 secs av.it.: 11.0 thresh= 2.165E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.114E-16 iter # 7 total cpu time : 5.9 secs av.it.: 10.7 thresh= 2.667E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.047E-19 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.669510 [THz] = 122.401671 [cm-1] freq ( 2) = 3.669510 [THz] = 122.401671 [cm-1] freq ( 3) = 5.809145 [THz] = 193.772230 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 122.4 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 193.8 [cm-1] --> A_2u X_4' M_4' init_run : 0.30s CPU 0.30s WALL ( 1 calls) electrons : 0.47s CPU 0.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.47s CPU 0.48s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) newd : 0.05s CPU 0.05s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 69 calls) cegterg : 0.44s CPU 0.45s WALL ( 6 calls) Called by *egterg: h_psi : 0.19s CPU 0.21s WALL ( 104 calls) s_psi : 0.29s CPU 0.28s WALL ( 1986 calls) g_psi : 0.00s CPU 0.00s WALL ( 92 calls) cdiaghg : 0.15s CPU 0.15s WALL ( 98 calls) Called by h_psi: add_vuspsi : 0.13s CPU 0.14s WALL ( 1012 calls) General routines calbec : 0.25s CPU 0.25s WALL ( 2139 calls) fft : 0.06s CPU 0.06s WALL ( 221 calls) ffts : 0.00s CPU 0.00s WALL ( 73 calls) fftw : 1.22s CPU 1.29s WALL ( 41392 calls) interpolate : 0.00s CPU 0.00s WALL ( 8 calls) davcio : 0.00s CPU 0.02s WALL ( 455 calls) Parallel routines fft_scatter : 0.34s CPU 0.38s WALL ( 41686 calls) PHONON : 5.82s CPU 5.91s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.67s CPU 0.67s WALL ( 1 calls) phq_init : 0.67s CPU 0.67s WALL ( 1 calls) set_drhoc : 0.23s CPU 0.23s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.47s CPU 0.47s WALL ( 2 calls) newd : 0.05s CPU 0.05s WALL ( 2 calls) dvanqq : 0.12s CPU 0.12s WALL ( 1 calls) drho : 0.23s CPU 0.23s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.19s CPU 0.19s WALL ( 1 calls) phqscf : 3.78s CPU 3.85s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.78s CPU 3.85s WALL ( 1 calls) solve_linter : 3.76s CPU 3.83s WALL ( 2 calls) drhodv : 0.01s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.19s CPU 0.19s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.78s CPU 3.85s WALL ( 1 calls) solve_linter : 3.76s CPU 3.83s WALL ( 2 calls) solve_linter : 3.76s CPU 3.83s WALL ( 2 calls) dvqpsi_us : 0.09s CPU 0.09s WALL ( 9 calls) ortho : 0.03s CPU 0.05s WALL ( 66 calls) cgsolve : 1.84s CPU 1.87s WALL ( 66 calls) incdrhoscf : 0.11s CPU 0.12s WALL ( 66 calls) addusddens : 0.54s CPU 0.54s WALL ( 17 calls) vpsifft : 0.07s CPU 0.09s WALL ( 57 calls) dv_of_drho : 0.03s CPU 0.03s WALL ( 22 calls) mix_pot : 0.01s CPU 0.02s WALL ( 15 calls) psymdvscf : 0.34s CPU 0.34s WALL ( 15 calls) newdq : 0.66s CPU 0.66s WALL ( 15 calls) adddvscf : 0.04s CPU 0.03s WALL ( 57 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.09s CPU 0.09s WALL ( 9 calls) dvqpsi_us_on : 0.06s CPU 0.06s WALL ( 9 calls) cgsolve : 1.84s CPU 1.87s WALL ( 66 calls) ch_psi : 1.81s CPU 1.82s WALL ( 908 calls) ch_psi : 1.81s CPU 1.82s WALL ( 908 calls) h_psiq : 1.47s CPU 1.51s WALL ( 908 calls) last : 0.32s CPU 0.31s WALL ( 908 calls) h_psiq : 1.47s CPU 1.51s WALL ( 908 calls) firstfft : 0.54s CPU 0.56s WALL ( 7648 calls) secondfft : 0.48s CPU 0.51s WALL ( 7648 calls) add_vuspsi : 0.13s CPU 0.14s WALL ( 1012 calls) incdrhoscf : 0.11s CPU 0.12s WALL ( 66 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.25s CPU 0.25s WALL ( 2139 calls) fft : 0.06s CPU 0.06s WALL ( 221 calls) ffts : 0.00s CPU 0.00s WALL ( 73 calls) fftw : 1.22s CPU 1.29s WALL ( 41392 calls) cinterpolate : 0.01s CPU 0.01s WALL ( 47 calls) davcio : 0.00s CPU 0.02s WALL ( 455 calls) write_rec : 0.02s CPU 0.02s WALL ( 17 calls) PHONON : 5.82s CPU 5.91s WALL This run was terminated on: 18: 5:29 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example09/0000755000175000017500000000000012341332543013761 5ustar mbambaPHonon/examples/example09/run_xml_example0000644000175000017500000001135012341332531017100 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate dynamic" $ECHO "polarizability of methane molecule " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation chbl=1.10 #C-H bond length in CH4 bohr=0.529177 n=5 lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u. pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc ) ecut=40.0 # cat > ch4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 12.0107 C.pz-vbc.UPF 1.00794 H.pz-vbc.UPF 0.00 0.00 0.00 $pos $pos $pos $pos -$pos -$pos -$pos -$pos $pos -$pos $pos -$pos from_scratch $PSEUDO_DIR/ $TMP_DIR/ $ecut 0.00 0.00 0.00 1.0 EOF # $ECHO " running the scf calculation...\c" $PW_COMMAND < ch4.scf.xml > ch4.scf.out check_failure $? $ECHO " done" # # dynamic polarizability calculation # cat > ch4.fpol.in << EOF &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='$TMP_DIR/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 EOF # $ECHO " running the dynamic polarizability calculation ...\c" $PH_COMMAND < ch4.fpol.in > ch4.fpol.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR : done" PHonon/examples/example09/README0000644000175000017500000000055412341332531014642 0ustar mbamba This example illustrates how to use pw.x and ph.x to calculate dynamic polarizability of methane molecules (experiment stage) The calculation proceeds as follows 1) make a self-consistent calculation (input=ch4.scf.in, output=ch4.scf.out) 2) make a (imaginary) frequency dependent polarizability calculation (input=ch4.fpol.in, output=ch4.fpol.out). PHonon/examples/example09/run_example0000755000175000017500000000655012341332531016231 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate dynamic" $ECHO "polarizability of methane molecule " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="C.pz-vbc.UPF H.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ch4* rm -rf $TMP_DIR/_ph0/ch4* $ECHO " done" # self-consistent calculation chbl=1.10 #C-H bond length in CH4 bohr=0.529177 n=5 lc=$(echo "scale=5; $n * $chbl / $bohr" | bc) # latt. const. in a.u. pos=$(echo "scale=5; 1.0/$n/sqrt(3)" | bc ) ecut=40 # cat > ch4.scf.in << EOF &control calculation='relax' prefix='ch4', restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 1, celldm(1) = $lc, nat= 5, ntyp= 2, ecutwfc = $ecut / &electrons / &ions / ATOMIC_SPECIES C 12.0107 C.pz-vbc.UPF H 1.00794 H.pz-vbc.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 H $pos $pos $pos H $pos -$pos -$pos H -$pos -$pos $pos H -$pos $pos -$pos K_POINTS 1 0.00 0.00 0.00 1.0 EOF # $ECHO " running the scf calculation...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # # dynamic polarizability calculation # cat > ch4.fpol.in << EOF &inputph tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='$TMP_DIR/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 EOF # $ECHO " running the dynamic polarizability calculation ...\c" $PH_COMMAND < ch4.fpol.in > ch4.fpol.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR : done" PHonon/examples/example09/reference/0000755000175000017500000000000012341332543015717 5ustar mbambaPHonon/examples/example09/reference/ch4.scf.out0000644000175000017500000003332612341332531017704 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 16: 4:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input file H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1369 1369 349 38401 38401 4801 bravais-lattice index = 1 lattice parameter (alat) = 10.3935 a.u. unit-cell volume = 1122.7530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 10.393490 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: /home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) H 1.00 1.00794 H ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.1154700 0.1154700 0.1154700 ) 3 H tau( 3) = ( 0.1154700 -0.1154700 -0.1154700 ) 4 H tau( 4) = ( -0.1154700 -0.1154700 0.1154700 ) 5 H tau( 5) = ( -0.1154700 0.1154700 -0.1154700 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 38401 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 4801, 4) NL pseudopotentials 0.07 Mb ( 4801, 1) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.29 Mb ( 38401) G-vector shells 0.00 Mb ( 368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 4801, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 1, 4) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 0.675E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 18.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.169E-04 0.000E+00 total cpu time spent up to now is 0.4 secs total energy = -15.72189002 Ry Harris-Foulkes estimate = -16.24170137 Ry estimated scf accuracy < 0.74112250 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-03, avg # of iterations = 2.0 negative rho (up, down): 0.111E-05 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -15.90073656 Ry Harris-Foulkes estimate = -16.05410268 Ry estimated scf accuracy < 0.28674724 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-03, avg # of iterations = 2.0 negative rho (up, down): 0.283E-05 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -15.95829210 Ry Harris-Foulkes estimate = -15.96125485 Ry estimated scf accuracy < 0.00610629 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -15.96003099 Ry Harris-Foulkes estimate = -15.96056002 Ry estimated scf accuracy < 0.00114394 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs total energy = -15.96010993 Ry Harris-Foulkes estimate = -15.96017850 Ry estimated scf accuracy < 0.00016781 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs total energy = -15.96010922 Ry Harris-Foulkes estimate = -15.96012855 Ry estimated scf accuracy < 0.00002315 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8471 -8.3292 -8.3292 -8.3292 ! total energy = -15.96010994 Ry Harris-Foulkes estimate = -15.96011036 Ry estimated scf accuracy < 0.00000078 Ry The total energy is the sum of the following terms: one-electron contribution = -25.55634953 Ry hartree contribution = 13.79723562 Ry xc contribution = -6.15378413 Ry ewald contribution = 1.95278810 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00265002 -0.00265002 -0.00265002 atom 3 type 2 force = -0.00265002 0.00265002 0.00265002 atom 4 type 2 force = 0.00265002 0.00265002 -0.00265002 atom 5 type 2 force = 0.00265002 -0.00265002 0.00265002 Total force = 0.009180 Total SCF correction = 0.000222 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -15.9601099423 Ry new trust radius = 0.0045899676 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.115215031 0.115215031 0.115215031 H 0.115215031 -0.115215031 -0.115215031 H -0.115215031 -0.115215031 0.115215031 H -0.115215031 0.115215031 -0.115215031 Writing output data file ch4.save NEW-OLD atomic charge density approx. for the potential negative rho (up, down): 0.103E-05 0.000E+00 total cpu time spent up to now is 1.3 secs per-process dynamical memory: 34.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.289E-07 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -15.96015083 Ry Harris-Foulkes estimate = -15.96018456 Ry estimated scf accuracy < 0.00004887 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs total energy = -15.96016533 Ry Harris-Foulkes estimate = -15.96017764 Ry estimated scf accuracy < 0.00002383 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4801 PWs) bands (ev): -15.8634 -8.3375 -8.3375 -8.3375 ! total energy = -15.96016995 Ry Harris-Foulkes estimate = -15.96016994 Ry estimated scf accuracy < 0.00000006 Ry The total energy is the sum of the following terms: one-electron contribution = -25.62562416 Ry hartree contribution = 13.83320366 Ry xc contribution = -6.16034173 Ry ewald contribution = 1.99259229 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = -0.00097887 -0.00097887 -0.00097887 atom 3 type 2 force = -0.00097887 0.00097887 0.00097887 atom 4 type 2 force = 0.00097887 0.00097887 -0.00097887 atom 5 type 2 force = 0.00097887 -0.00097887 0.00097887 Total force = 0.003391 Total SCF correction = 0.000016 bfgs converged in 2 scf cycles and 1 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -15.9601699521 Ry Begin final coordinates ATOMIC_POSITIONS (alat) C 0.000000000 0.000000000 0.000000000 H 0.115215031 0.115215031 0.115215031 H 0.115215031 -0.115215031 -0.115215031 H -0.115215031 -0.115215031 0.115215031 H -0.115215031 0.115215031 -0.115215031 End final coordinates Writing output data file ch4.save init_run : 0.10s CPU 0.21s WALL ( 1 calls) electrons : 0.77s CPU 1.18s WALL ( 2 calls) update_pot : 0.04s CPU 0.04s WALL ( 1 calls) forces : 0.05s CPU 0.05s WALL ( 2 calls) Called by init_run: wfcinit : 0.02s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 0.32s CPU 0.50s WALL ( 10 calls) sum_band : 0.15s CPU 0.21s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.22s WALL ( 12 calls) mix_rho : 0.08s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 21 calls) cegterg : 0.32s CPU 0.49s WALL ( 10 calls) Called by *egterg: h_psi : 0.26s CPU 0.40s WALL ( 31 calls) g_psi : 0.01s CPU 0.02s WALL ( 20 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 29 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 33 calls) fft : 0.08s CPU 0.08s WALL ( 51 calls) fftw : 0.24s CPU 0.35s WALL ( 292 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) PWSCF : 1.06s CPU 1.60s WALL This run was terminated on: 16: 4:17 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example09/reference/ch4.fpol.out0000644000175000017500000003011212341332531020057 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 16: 4:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1369 1369 349 38401 38401 4801 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 10.3935 a.u. unit-cell volume = 1122.7530 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.39349 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 H 1.0079 tau( 2) = ( 0.11522 0.11522 0.11522 ) 3 H 1.0079 tau( 3) = ( 0.11522 -0.11522 -0.11522 ) 4 H 1.0079 tau( 4) = ( -0.11522 -0.11522 0.11522 ) 5 H 1.0079 tau( 5) = ( -0.11522 0.11522 -0.11522 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 437.8074 ( 38401 G-vectors) FFT grid: ( 45, 45, 45) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: /home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges as d Force / d E Frequency Dependent Polarizability at (Ry) 1.5000i 0.0000i Atomic displacements: There are 15 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes -A To be done Representation 5 1 modes -A To be done Representation 6 1 modes -A To be done Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using symmetry Representation 14 1 modes - Calculated using symmetry Representation 15 1 modes - Calculated using symmetry PHONON : 0.54s CPU 0.60s WALL Frequency Dependent Polarizability Calculation iter # 1 total cpu time : 2.3 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.504E-08 iter # 2 total cpu time : 4.5 secs av.it.: 12.0 thresh= 0.710E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-10 iter # 3 total cpu time : 6.7 secs av.it.: 12.0 thresh= 0.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-11 iter # 4 total cpu time : 8.7 secs av.it.: 12.0 thresh= 0.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-14 Polarizability in cartesian axis at frequency 1.50 ( 6.905731876 0.000000000 0.000000000 ) ( 0.000000000 6.905731876 0.000000000 ) ( 0.000000000 0.000000000 6.905731876 ) iter # 1 total cpu time : 10.0 secs av.it.: 6.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-07 iter # 2 total cpu time : 12.6 secs av.it.: 14.0 thresh= 0.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-08 iter # 3 total cpu time : 14.9 secs av.it.: 14.0 thresh= 0.614E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.267E-09 iter # 4 total cpu time : 17.7 secs av.it.: 12.0 thresh= 0.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.391E-12 iter # 5 total cpu time : 20.9 secs av.it.: 17.0 thresh= 0.625E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.567E-14 Polarizability in cartesian axis at frequency 0.00 ( 20.734245239 0.000000000 0.000000000 ) ( 0.000000000 20.734245239 0.000000000 ) ( 0.000000000 0.000000000 20.734245239 ) End of Frequency Dependent Polarizability Calculation Electric Fields Calculation iter # 1 total cpu time : 21.2 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.377E-07 iter # 2 total cpu time : 21.8 secs av.it.: 11.0 thresh= 0.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-08 iter # 3 total cpu time : 22.3 secs av.it.: 10.0 thresh= 0.598E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.243E-09 iter # 4 total cpu time : 22.8 secs av.it.: 10.0 thresh= 0.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.499E-12 iter # 5 total cpu time : 23.4 secs av.it.: 11.0 thresh= 0.706E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-13 iter # 6 total cpu time : 23.9 secs av.it.: 10.7 thresh= 0.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 1.251537217 0.000000000 0.000000000 ) ( 0.000000000 1.251537217 0.000000000 ) ( 0.000000000 0.000000000 1.251537217 ) Polarizability (a.u.)^3 Polarizability (A^3) 20.74 0.00 0.00 3.0726 0.0000 0.0000 0.00 20.74 0.00 0.0000 3.0726 0.0000 0.00 0.00 20.74 0.0000 0.0000 3.0726 Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( -0.13060 0.00000 0.00000 ) Ey ( 0.00000 -0.13060 0.00000 ) Ez ( 0.00000 0.00000 -0.13060 ) atom 2 H Ex ( -0.01715 -0.08485 -0.08485 ) Ey ( -0.08485 -0.01715 -0.08485 ) Ez ( -0.08485 -0.08485 -0.01715 ) atom 3 H Ex ( -0.01715 0.08485 0.08485 ) Ey ( 0.08485 -0.01715 -0.08485 ) Ez ( 0.08485 -0.08485 -0.01715 ) atom 4 H Ex ( -0.01715 -0.08485 0.08485 ) Ey ( -0.08485 -0.01715 0.08485 ) Ez ( 0.08485 0.08485 -0.01715 ) atom 5 H Ex ( -0.01715 0.08485 -0.08485 ) Ey ( 0.08485 -0.01715 0.08485 ) Ez ( -0.08485 0.08485 -0.01715 ) PHONON : 21.10s CPU 24.12s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.16s CPU 0.17s WALL ( 1 calls) phq_init : 0.16s CPU 0.17s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 20.37s CPU 23.31s WALL ( 3 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.18s CPU 0.19s WALL ( 1 calls) dvqpsi_us : 0.17s CPU 0.18s WALL ( 15 calls) ortho : 0.00s CPU 0.01s WALL ( 21 calls) cgsolve : 2.42s CPU 2.57s WALL ( 21 calls) incdrhoscf : 0.52s CPU 0.59s WALL ( 45 calls) dv_of_drho : 0.33s CPU 0.34s WALL ( 45 calls) mix_pot : 0.39s CPU 0.82s WALL ( 15 calls) dvqpsi_us : 0.17s CPU 0.18s WALL ( 15 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 15 calls) cgsolve : 2.42s CPU 2.57s WALL ( 21 calls) ch_psi : 16.30s CPU 17.71s WALL ( 6360 calls) ch_psi : 16.30s CPU 17.71s WALL ( 6360 calls) h_psiq : 15.21s CPU 16.44s WALL ( 6360 calls) last : 0.98s CPU 1.16s WALL ( 6360 calls) h_psiq : 15.21s CPU 16.44s WALL ( 6360 calls) firstfft : 7.09s CPU 7.52s WALL ( 7079 calls) secondfft : 6.13s CPU 6.86s WALL ( 7079 calls) add_vuspsi : 0.11s CPU 0.15s WALL ( 6360 calls) incdrhoscf : 0.52s CPU 0.59s WALL ( 45 calls) General routines calbec : 0.15s CPU 0.17s WALL ( 12754 calls) fft : 0.23s CPU 0.24s WALL ( 138 calls) ffts : 0.02s CPU 0.03s WALL ( 15 calls) fftw : 12.38s CPU 13.48s WALL ( 14926 calls) davcio : 0.07s CPU 1.18s WALL ( 288 calls) write_rec : 0.05s CPU 0.11s WALL ( 6 calls) PHONON : 21.10s CPU 24.12s WALL This run was terminated on: 16: 4:41 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example03/0000755000175000017500000000000012341332543013753 5ustar mbambaPHonon/examples/example03/run_xml_example0000755000175000017500000002232212341332531017076 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" LAMBDA_COMMAND="$BIN_DIR/lambda.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running lambda.x as: $LAMBDA_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # SCF at dense k-mesh, good enough for electronic DOS # cat > al.scf.fit.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 15.0 0.7 1.0d-8 smearing methfessel-paxton 0.05 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.xml > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 15.0 0.7 1.0d-8 smearing methfessel-paxton 0.05 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.xml > al.scf.out check_failure $? $ECHO " done" # cat > al.elph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the el-ph calculation...\c" $PH_COMMAND < al.elph.in > al.elph.out check_failure $? $ECHO " done" # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.freq << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false. / 19 0.000 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.250 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.500 0.0 0.0 0.0 0.750 0.0 0.0 0.0 1.000 0.0 0.0 0.0 0.825 0.125 0.125 0.0 0.750 0.250 0.250 0.0 0.625 0.375 0.375 0.0 0.500 0.500 0.500 0.0 0.325 0.325 0.325 0.0 0.250 0.250 0.250 0.0 0.125 0.125 0.125 0.0 0.000 0.000 0.000 0.0 0.125 0.125 0.000 0.0 0.250 0.250 0.000 0.0 0.325 0.325 0.000 0.0 0.500 0.500 0.000 0.0 EOF $ECHO " running matdyn for frequency calculation...\c" $MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # # # cat > lambda.in << EOF 10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method 8 ! Number of q-points for which EPC is calculated, 0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate -0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight -0.5000000 -0.5000000 0.5000000 4.00 ! 0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz -0.2500000 -0.2500000 0.7500000 24.00 ! -0.5000000 -0.5000000 1.0000000 12.00 ! 0.0000000 0.0000000 1.0000000 3.00 ! -0.5000000 0.0000000 1.0000000 6.00 ! the last q-point elph. 0.000000. 0.000000. 0.000000 ! elph output file names, elph.-0.250000. 0.250000.-0.250000 ! in the same order as the q-points before elph. 0.500000.-0.500000. 0.500000 elph. 0.000000. 0.500000. 0.000000 elph. 0.750000.-0.250000. 0.750000 elph. 0.500000. 0.000000. 0.500000 elph. 0.000000.-1.000000. 0.000000 elph.-0.500000.-1.000000. 0.000000 0.10 ! \mu the Coloumb coefficient in the modified ! Allen-Dynes formula for T_c (via \omega_log) EOF $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? $ECHO " done" PHonon/examples/example03/README0000644000175000017500000000504212341332531014631 0ustar mbamba This example illustrates how to calculate electron-phonon interaction c oefficients, for a (444) Monkhorst-Pack (MP) grid of q-points, in fcc Al. IMPORTANT NOTICE: the calculation of electron-phonon coefficients is tricky. Do not attempt it unless you have a clear idea of the technical problems (e.g. very slow convergence with k-point grid,, divergence at q=>0 for optical modes). Carefully read the relevant literature first. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation for Al using a dense grid of k-points. The dense grid must contain all k and k+q grid points used in the subsequent electron-phonon calculation and must be dense enough to produce accurate el-phon coefficients (in particular the double-delta integral at Ef is very critical). Note that you have to use unshifted grids (k1=k2=k3=0) only, that include k=0! This example uses a (16 16 16) MP grid. Note that the k-point grids used here are NOT dense enough for a serious calculation!!! The option "la2F=.true." instructs the code to save data into a "a2Fsave" file, subsequently read during the el-phon calculation (input=al.scf.fit.in, output=al.scf.fit.out) 2) make a self-consistent calculation for Al using a grid of k-points that is suitable for good self-consistency and phonon calculation. This example uses a (888) MP grid. (input=al.scf.in, output=al.scf.out) 3) make the phonon and electron-phonon calculation for the grid of q-points. Specify elph=.true., and the name of a file where the derivative of the potential is stored "fildvscf". This example uses a (444) MP grid of q-points (nq1=4, nq2=4, nq3=4). The output contains the results for the el-ph coefficient at each q-point lambda(q), gamma(q), and the double-delta integral at several values of the gaussian broadening (set in file PH/elphon.f90). These are useful for convergence testing. (input=al.elph.in, output=al.elph.out) The results are also written into output files "a2Fq2r.*", one per value of the gaussian broadening, for further use. 4) Bring to r-space both force constants and el-phon coefficients using "q2r.x" Output in files "a2Fmatdyn.*", one per value of the gaussian broadening 5) Calculate gamma on selected lines using "matdyn.x" (dos=.false.) 6) Calculate lambda coefficient (in file "lambda") and the a^2F(omega) function using "matdyn.x" (dos=.true.) 7) Calculate lambda coefficient (in "lambda.out") and Tc using "lambda.x" PHonon/examples/example03/run_example0000755000175000017500000001552012341332531016220 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" LAMBDA_COMMAND="$BIN_DIR/lambda.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running lambda.x as: $LAMBDA_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/aluminum* rm -rf $TMP_DIR/_ph0/aluminum* $ECHO " done" # # SCF at dense k-mesh, good enough for electronic DOS # cat > al.scf.fit.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='aluminum', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.in > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='aluminum', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # cat > al.elph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='aluminum', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='interpolated', el_ph_sigma=0.005, el_ph_nsigma=10, trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the el-ph calculation...\c" $PH_COMMAND < al.elph.in > al.elph.out check_failure $? $ECHO " done" # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.freq << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.false. / 19 0.000 0.0 0.0 0.0 0.125 0.0 0.0 0.0 0.250 0.0 0.0 0.0 0.375 0.0 0.0 0.0 0.500 0.0 0.0 0.0 0.750 0.0 0.0 0.0 1.000 0.0 0.0 0.0 0.825 0.125 0.125 0.0 0.750 0.250 0.250 0.0 0.625 0.375 0.375 0.0 0.500 0.500 0.500 0.0 0.325 0.325 0.325 0.0 0.250 0.250 0.250 0.0 0.125 0.125 0.125 0.0 0.000 0.000 0.000 0.0 0.125 0.125 0.000 0.0 0.250 0.250 0.000 0.0 0.325 0.325 0.000 0.0 0.500 0.500 0.000 0.0 EOF $ECHO " running matdyn for frequency calculation...\c" $MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # # # cat > lambda.in << EOF 10 0.12 1 ! emax (something more than highest phonon mode in THz), degauss, smearing method 8 ! Number of q-points for which EPC is calculated, 0.0000000 0.0000000 0.0000000 1.00 ! the first q-point, use kpoints.x program to calculate -0.2500000 -0.2500000 0.2500000 8.00 ! q-points and their weight -0.5000000 -0.5000000 0.5000000 4.00 ! 0.0000000 0.0000000 0.5000000 6.00 ! 4th q-point, qx,qy,qz -0.2500000 -0.2500000 0.7500000 24.00 ! -0.5000000 -0.5000000 1.0000000 12.00 ! 0.0000000 0.0000000 1.0000000 3.00 ! -0.5000000 0.0000000 1.0000000 6.00 ! the last q-point elph_dir/elph.inp_lambda.1 ! elph output file names, elph_dir/elph.inp_lambda.2 ! in the same order as the q-points before elph_dir/elph.inp_lambda.3 elph_dir/elph.inp_lambda.4 elph_dir/elph.inp_lambda.5 elph_dir/elph.inp_lambda.6 elph_dir/elph.inp_lambda.7 elph_dir/elph.inp_lambda.8 0.10 ! \mu the Coloumb coefficient in the modified ! Allen-Dynes formula for T_c (via \omega_log) EOF $ECHO " running lambda.x for lambda calculation...\c" $LAMBDA_COMMAND < lambda.in > lambda.out check_failure $? $ECHO " done" PHonon/examples/example03/reference/0000755000175000017500000000000012341332543015711 5ustar mbambaPHonon/examples/example03/reference/al.scf.out0000644000175000017500000003145312341332531017613 0ustar mbamba Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:45:16 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 29 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.19 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.40 secs total energy = -4.18659614 Ry Harris-Foulkes estimate = -4.18738172 Ry estimated scf accuracy < 0.00592127 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.49 secs total energy = -4.18659710 Ry Harris-Foulkes estimate = -4.18662522 Ry estimated scf accuracy < 0.00046182 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.1 total cpu time spent up to now is 0.58 secs total energy = -4.18660009 Ry Harris-Foulkes estimate = -4.18660001 Ry estimated scf accuracy < 0.00000030 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.6 total cpu time spent up to now is 0.67 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5562 22.5562 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 24.1718 24.1718 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4190 11.7924 19.3974 19.3974 23.3429 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5960 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3395 19.1718 23.3122 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3020 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3352 22.5315 23.9984 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1399 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3668 18.2371 26.3747 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5232 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6646 10.5468 14.4190 15.7418 20.0604 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8825 8.4270 12.9756 15.1044 21.3119 23.4588 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5828 10.5751 11.2912 12.4301 19.1122 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5099 13.1697 21.6040 24.9644 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3728 9.6366 24.4642 24.8680 the Fermi energy is 8.1818 ev ! total energy = -4.18660012 Ry Harris-Foulkes estimate = -4.18660012 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93990535 Ry hartree contribution = 0.01009312 Ry xc contribution = -1.63485450 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00009045 Ry convergence has been achieved in 4 iterations Writing output data file al.save PWSCF : 0.81s CPU time, 0.87s wall time init_run : 0.07s CPU electrons : 0.48s CPU Called by init_run: wfcinit : 0.05s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.39s CPU ( 5 calls, 0.079 s avg) sum_band : 0.08s CPU ( 5 calls, 0.016 s avg) v_of_rho : 0.00s CPU ( 5 calls, 0.001 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 319 calls, 0.000 s avg) cegterg : 0.39s CPU ( 145 calls, 0.003 s avg) Called by *egterg: h_psi : 0.36s CPU ( 395 calls, 0.001 s avg) g_psi : 0.01s CPU ( 221 calls, 0.000 s avg) cdiaghg : 0.04s CPU ( 337 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 395 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 395 calls, 0.000 s avg) cft3s : 0.37s CPU ( 5274 calls, 0.000 s avg) davcio : 0.00s CPU ( 464 calls, 0.000 s avg) Parallel routines PHonon/examples/example03/reference/al.elph.out0000644000175000017500000153722312341332531017777 0ustar mbamba Program PHONON v.4.1a starts ... Today is 10Jul2009 at 18:45:17 Parallel version (MPI) Number of processors in use: 1 Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 0.71s CPU time, 0.75s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1605E-34 0.6269E-37 Pert. # 2: Fermi energy shift (Ry) = -0.4012E-34 -0.7837E-38 Pert. # 3: Fermi energy shift (Ry) = 0.1605E-34 -0.9404E-37 iter # 1 total cpu time : 1.0 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07 Pert. # 1: Fermi energy shift (Ry) = -0.2407E-34 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.2407E-34 0.4898E-39 Pert. # 3: Fermi energy shift (Ry) = -0.8025E-35 -0.8571E-39 iter # 2 total cpu time : 1.2 secs av.it.: 5.7 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 Pert. # 1: Fermi energy shift (Ry) = 0.2054E-32 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4622E-32 0.2755E-39 Pert. # 3: Fermi energy shift (Ry) = -0.8217E-32 0.2449E-39 iter # 3 total cpu time : 1.5 secs av.it.: 5.3 thresh= 0.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.185811 [THz] = 6.198018 [cm-1] omega( 2) = 0.185811 [THz] = 6.198018 [cm-1] omega( 3) = 0.185811 [THz] = 6.198018 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0000 gamma= 0.08 GHz lambda( 2)= 0.0000 gamma= 0.10 GHz lambda( 3)= 0.0000 gamma= 0.10 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0000 gamma= 0.16 GHz lambda( 2)= 0.0000 gamma= 0.18 GHz lambda( 3)= 0.0000 gamma= 0.18 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0000 gamma= 0.24 GHz lambda( 2)= 0.0000 gamma= 0.27 GHz lambda( 3)= 0.0000 gamma= 0.27 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0000 gamma= 0.34 GHz lambda( 2)= 0.0000 gamma= 0.39 GHz lambda( 3)= 0.0000 gamma= 0.38 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0000 gamma= 0.46 GHz lambda( 2)= 0.0000 gamma= 0.51 GHz lambda( 3)= 0.0000 gamma= 0.51 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0000 gamma= 0.59 GHz lambda( 2)= 0.0000 gamma= 0.65 GHz lambda( 3)= 0.0000 gamma= 0.64 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 8) = ( -0.6250000 0.6250000 -0.6250000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0039062 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 12) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0117188 k( 14) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0117188 k( 16) = ( -0.5000000 0.7500000 -0.5000000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0117188 k( 18) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0117188 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0117188 k( 22) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0117188 k( 24) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188 k( 26) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0117188 k( 28) = ( -0.3750000 0.8750000 -0.3750000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0117188 k( 30) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0117188 k( 32) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0117188 k( 34) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188 k( 36) = ( -0.2500000 1.0000000 -0.2500000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0117188 k( 38) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0117188 k( 40) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 42) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0234375 k( 44) = ( -0.5000000 0.7500000 -0.2500000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0234375 k( 46) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0234375 k( 48) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0234375 k( 50) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0234375 k( 52) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0234375 k( 54) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375 k( 56) = ( -0.5000000 -0.7500000 -0.2500000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 k( 58) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 59) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0117188 k( 60) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0000000 k( 61) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 62) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 63) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0117188 k( 64) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0000000 k( 65) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0117188 k( 66) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 67) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 68) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 69) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0117188 k( 70) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000 k( 71) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0117188 k( 72) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 73) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 74) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 75) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0117188 k( 76) = ( 0.1250000 -0.1250000 -0.6250000), wk = 0.0000000 k( 77) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0117188 k( 78) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 79) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0117188 k( 80) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000 k( 81) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0117188 k( 82) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0000000 k( 83) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0234375 k( 84) = ( -0.6250000 0.1250000 -0.3750000), wk = 0.0000000 k( 85) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0117188 k( 86) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 87) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0234375 k( 88) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0000000 k( 89) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0117188 k( 90) = ( -0.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 91) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0117188 k( 92) = ( 0.2500000 0.5000000 -0.5000000), wk = 0.0000000 k( 93) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0234375 k( 94) = ( -0.7500000 0.0000000 -0.5000000), wk = 0.0000000 k( 95) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 96) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 97) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0234375 k( 98) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0000000 k( 99) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0117188 k( 100) = ( -0.7500000 0.0000000 0.0000000), wk = 0.0000000 k( 101) = ( -0.3750000 -0.6250000 0.6250000), wk = 0.0117188 k( 102) = ( -0.6250000 -0.3750000 0.3750000), wk = 0.0000000 k( 103) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0234375 k( 104) = ( 0.1250000 0.8750000 0.3750000), wk = 0.0000000 k( 105) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0117188 k( 106) = ( -0.8750000 0.6250000 -0.8750000), wk = 0.0000000 k( 107) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0234375 k( 108) = ( -0.6250000 0.8750000 0.3750000), wk = 0.0000000 k( 109) = ( 0.3750000 0.6250000 -0.6250000), wk = 0.0117188 k( 110) = ( 0.1250000 0.8750000 -0.8750000), wk = 0.0000000 k( 111) = ( -0.2500000 -0.5000000 0.5000000), wk = 0.0117188 k( 112) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0000000 k( 113) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0234375 k( 114) = ( 0.0000000 0.7500000 0.2500000), wk = 0.0000000 k( 115) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0117188 k( 116) = ( -0.7500000 0.5000000 -0.7500000), wk = 0.0000000 k( 117) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0234375 k( 118) = ( -0.5000000 0.7500000 0.2500000), wk = 0.0000000 k( 119) = ( 0.2500000 0.5000000 -0.5000000), wk = 0.0117188 k( 120) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0000000 k( 121) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0117188 k( 122) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0000000 k( 123) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 124) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 125) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0117188 k( 126) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0000000 k( 127) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 128) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 129) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0117188 k( 130) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 131) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 132) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0000000 k( 133) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0117188 k( 134) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0000000 k( 135) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0117188 k( 136) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 137) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0117188 k( 138) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0000000 k( 139) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0234375 k( 140) = ( -0.8750000 0.1250000 -0.3750000), wk = 0.0000000 k( 141) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0117188 k( 142) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 143) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0234375 k( 144) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.0000000 k( 145) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0117188 k( 146) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0000000 k( 147) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0117188 k( 148) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 149) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0234375 k( 150) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0000000 k( 151) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0117188 k( 152) = ( -1.0000000 0.5000000 -1.0000000), wk = 0.0000000 k( 153) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0234375 k( 154) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0000000 k( 155) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0117188 k( 156) = ( 0.0000000 1.0000000 -1.0000000), wk = 0.0000000 k( 157) = ( -0.1250000 -0.6250000 0.6250000), wk = 0.0117188 k( 158) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0000000 k( 159) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0234375 k( 160) = ( -0.1250000 0.8750000 0.3750000), wk = 0.0000000 k( 161) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0117188 k( 162) = ( -0.8750000 0.3750000 -0.8750000), wk = 0.0000000 k( 163) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0234375 k( 164) = ( -0.3750000 0.8750000 0.3750000), wk = 0.0000000 k( 165) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0117188 k( 166) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0000000 k( 167) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0234375 k( 168) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 169) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0117188 k( 170) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0000000 k( 171) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0117188 k( 172) = ( 0.5000000 0.2500000 -0.2500000), wk = 0.0000000 k( 173) = ( -0.1250000 -0.8750000 0.8750000), wk = 0.0117188 k( 174) = ( -0.3750000 -0.6250000 0.6250000), wk = 0.0000000 k( 175) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0234375 k( 176) = ( -0.1250000 1.1250000 0.6250000), wk = 0.0000000 k( 177) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0117188 k( 178) = ( -1.1250000 0.3750000 -1.1250000), wk = 0.0000000 k( 179) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0234375 k( 180) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 k( 181) = ( 0.1250000 0.8750000 -0.8750000), wk = 0.0117188 k( 182) = ( -0.1250000 1.1250000 -1.1250000), wk = 0.0000000 k( 183) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0234375 k( 184) = ( -0.2500000 1.0000000 0.5000000), wk = 0.0000000 k( 185) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0117188 k( 186) = ( -1.0000000 0.2500000 -1.0000000), wk = 0.0000000 k( 187) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0234375 k( 188) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0000000 k( 189) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0234375 k( 190) = ( -0.7500000 0.0000000 -0.2500000), wk = 0.0000000 k( 191) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 192) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 193) = ( -0.3750000 -0.6250000 0.8750000), wk = 0.0234375 k( 194) = ( -0.6250000 -0.3750000 0.6250000), wk = 0.0000000 k( 195) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0234375 k( 196) = ( 0.1250000 0.8750000 0.6250000), wk = 0.0000000 k( 197) = ( -0.8750000 0.3750000 -0.6250000), wk = 0.0234375 k( 198) = ( -1.1250000 0.6250000 -0.8750000), wk = 0.0000000 k( 199) = ( -0.8750000 -0.3750000 0.6250000), wk = 0.0234375 k( 200) = ( -1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 201) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0234375 k( 202) = ( -0.6250000 1.1250000 0.3750000), wk = 0.0000000 k( 203) = ( 0.3750000 0.8750000 -0.6250000), wk = 0.0234375 k( 204) = ( 0.1250000 1.1250000 -0.8750000), wk = 0.0000000 k( 205) = ( -0.3750000 -0.8750000 -0.6250000), wk = 0.0234375 k( 206) = ( -0.6250000 -0.6250000 -0.8750000), wk = 0.0000000 k( 207) = ( -0.2500000 -0.5000000 0.7500000), wk = 0.0234375 k( 208) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 209) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0234375 k( 210) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0000000 k( 211) = ( -0.7500000 -0.2500000 0.5000000), wk = 0.0234375 k( 212) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0000000 k( 213) = ( -0.2500000 -0.7500000 1.0000000), wk = 0.0234375 k( 214) = ( -0.5000000 -0.5000000 0.7500000), wk = 0.0000000 k( 215) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0234375 k( 216) = ( 0.0000000 1.0000000 0.7500000), wk = 0.0000000 k( 217) = ( -1.0000000 0.2500000 -0.7500000), wk = 0.0234375 k( 218) = ( -1.2500000 0.5000000 -1.0000000), wk = 0.0000000 k( 219) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0234375 k( 220) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 221) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0234375 k( 222) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0000000 k( 223) = ( -0.8750000 0.1250000 -0.6250000), wk = 0.0234375 k( 224) = ( -1.1250000 0.3750000 -0.8750000), wk = 0.0000000 k( 225) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0234375 k( 226) = ( -1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 227) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0234375 k( 228) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0000000 k( 229) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0234375 k( 230) = ( -0.1250000 1.1250000 -0.8750000), wk = 0.0000000 k( 231) = ( -0.1250000 -0.8750000 -0.6250000), wk = 0.0234375 k( 232) = ( -0.3750000 -0.6250000 -0.8750000), wk = 0.0000000 k( 233) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0234375 k( 234) = ( -0.2500000 0.7500000 0.5000000), wk = 0.0000000 k( 235) = ( -0.7500000 0.0000000 -0.5000000), wk = 0.0234375 k( 236) = ( -1.0000000 0.2500000 -0.7500000), wk = 0.0000000 k( 237) = ( -0.7500000 0.0000000 0.5000000), wk = 0.0234375 k( 238) = ( -1.0000000 0.2500000 0.2500000), wk = 0.0000000 k( 239) = ( 1.0000000 -0.2500000 0.0000000), wk = 0.0234375 k( 240) = ( 0.7500000 0.0000000 -0.2500000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 4.04 secs per-process dynamical memory: 7.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 7.46 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.5000 0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250 0.6250-0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.7500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 1.0000-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.5000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.7500-0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.3750 0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.1250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.0000-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.3750 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.5000-0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.7500-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250-0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750-0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750 0.1250-0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750 0.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 0.5000-1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 1.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.7500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 1.0000-1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.3750-0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.8750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 0.3750-1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 1.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.1250-1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.0000 0.2500-1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500 0.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.5000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.3750-0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.3750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250 0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.8750-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 1.1250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 1.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250-0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500-0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500-0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.7500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000 0.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.7500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 1.0000 0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.2500 0.5000-1.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.1250-0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.1250-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250 0.3750-0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250 0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 1.1250 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done PHONON : 8.71s CPU time, 9.01s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 9.4 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.372E-07 iter # 2 total cpu time : 10.1 secs av.it.: 6.2 thresh= 0.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-08 iter # 3 total cpu time : 10.7 secs av.it.: 5.8 thresh= 0.589E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.4 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-01 iter # 2 total cpu time : 11.7 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.907E+00 iter # 3 total cpu time : 12.0 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.445E-06 iter # 4 total cpu time : 12.3 secs av.it.: 5.6 thresh= 0.667E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.196E-08 iter # 5 total cpu time : 12.7 secs av.it.: 5.6 thresh= 0.443E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.186E-09 iter # 6 total cpu time : 13.0 secs av.it.: 5.4 thresh= 0.136E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-08 iter # 7 total cpu time : 13.2 secs av.it.: 3.3 thresh= 0.322E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 -0.250000000 3 -0.250000000 -0.250000000 -0.250000000 4 0.250000000 -0.250000000 0.250000000 5 -0.250000000 0.250000000 0.250000000 6 0.250000000 -0.250000000 -0.250000000 7 -0.250000000 -0.250000000 0.250000000 8 0.250000000 0.250000000 0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 3.546400 [THz] = 118.295964 [cm-1] omega( 2) = 3.546400 [THz] = 118.295964 [cm-1] omega( 3) = 6.379626 [THz] = 212.802819 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 118.3 [cm-1] --> E L_3 omega( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0022 gamma= 0.04 GHz lambda( 2)= 0.0022 gamma= 0.04 GHz lambda( 3)= 0.0280 gamma= 1.46 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0199 gamma= 0.45 GHz lambda( 2)= 0.0205 gamma= 0.46 GHz lambda( 3)= 0.2276 gamma= 16.65 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0244 gamma= 0.62 GHz lambda( 2)= 0.0249 gamma= 0.63 GHz lambda( 3)= 0.2237 gamma= 18.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0279 gamma= 0.75 GHz lambda( 2)= 0.0277 gamma= 0.75 GHz lambda( 3)= 0.1991 gamma= 17.41 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0319 gamma= 0.89 GHz lambda( 2)= 0.0316 gamma= 0.88 GHz lambda( 3)= 0.1855 gamma= 16.80 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0362 gamma= 1.04 GHz lambda( 2)= 0.0359 gamma= 1.03 GHz lambda( 3)= 0.1829 gamma= 17.03 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0404 gamma= 1.19 GHz lambda( 2)= 0.0403 gamma= 1.19 GHz lambda( 3)= 0.1874 gamma= 17.88 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0445 gamma= 1.34 GHz lambda( 2)= 0.0443 gamma= 1.33 GHz lambda( 3)= 0.1959 gamma= 19.09 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0481 gamma= 1.48 GHz lambda( 2)= 0.0479 gamma= 1.47 GHz lambda( 3)= 0.2062 gamma= 20.46 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0514 gamma= 1.60 GHz lambda( 2)= 0.0510 gamma= 1.59 GHz lambda( 3)= 0.2169 gamma= 21.83 GHz Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 -0.250000000 3 -0.250000000 -0.250000000 -0.250000000 4 0.250000000 -0.250000000 0.250000000 5 -0.250000000 0.250000000 0.250000000 6 0.250000000 -0.250000000 -0.250000000 7 -0.250000000 -0.250000000 0.250000000 8 0.250000000 0.250000000 0.250000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0078125 k( 4) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0078125 k( 8) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0039062 k( 10) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 12) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 14) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0234375 k( 16) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0234375 k( 18) = ( 1.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0234375 k( 20) = ( 1.0000000 -0.7500000 1.0000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0234375 k( 22) = ( 0.8750000 -0.6250000 0.8750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375 k( 24) = ( 0.7500000 -0.5000000 0.7500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 26) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0234375 k( 28) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0234375 k( 30) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0234375 k( 32) = ( 1.1250000 -0.6250000 1.1250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375 k( 34) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0234375 k( 38) = ( 1.3750000 -0.6250000 1.3750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375 k( 40) = ( 1.2500000 -0.5000000 1.2500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 42) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750 k( 44) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0468750 k( 46) = ( 1.1250000 -0.8750000 1.3750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0234375 k( 48) = ( 1.0000000 -0.7500000 1.2500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750 k( 50) = ( 1.2500000 -0.7500000 1.5000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0468750 k( 52) = ( 1.1250000 -0.6250000 1.3750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750 k( 54) = ( 1.0000000 -0.5000000 1.2500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 56) = ( 0.2500000 -1.5000000 0.5000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 k( 58) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000 k( 59) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0234375 k( 60) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0000000 k( 61) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 63) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0234375 k( 64) = ( 0.1250000 -0.8750000 0.1250000), wk = 0.0000000 k( 65) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0117188 k( 66) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 67) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0468750 k( 68) = ( 0.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 69) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0234375 k( 70) = ( 0.3750000 -0.3750000 0.8750000), wk = 0.0000000 k( 71) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0468750 k( 72) = ( 0.0000000 -0.7500000 0.2500000), wk = 0.0000000 k( 73) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0234375 k( 74) = ( 0.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 75) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0468750 k( 76) = ( 0.8750000 0.1250000 1.1250000), wk = 0.0000000 k( 77) = ( 0.6250000 -0.6250000 -0.3750000), wk = 0.0234375 k( 78) = ( 1.1250000 -1.1250000 0.1250000), wk = 0.0000000 k( 79) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0468750 k( 80) = ( 0.7500000 0.0000000 1.0000000), wk = 0.0000000 k( 81) = ( 0.5000000 -0.5000000 -0.2500000), wk = 0.0234375 k( 82) = ( 1.0000000 -1.0000000 0.2500000), wk = 0.0000000 k( 83) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 84) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 85) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0234375 k( 86) = ( 0.8750000 -0.8750000 0.3750000), wk = 0.0000000 k( 87) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 88) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 89) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0468750 k( 90) = ( -0.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 91) = ( -0.1250000 0.1250000 0.6250000), wk = 0.0234375 k( 92) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 93) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0468750 k( 94) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 95) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0234375 k( 96) = ( 1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 97) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0468750 k( 98) = ( 0.6250000 0.1250000 1.1250000), wk = 0.0000000 k( 99) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0234375 k( 100) = ( 1.1250000 -1.1250000 0.3750000), wk = 0.0000000 k( 101) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0234375 k( 102) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000 k( 103) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0468750 k( 104) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 105) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0234375 k( 106) = ( 1.3750000 -1.3750000 0.3750000), wk = 0.0000000 k( 107) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0234375 k( 108) = ( 0.5000000 0.2500000 1.2500000), wk = 0.0000000 k( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0468750 k( 110) = ( 0.0000000 -0.7500000 0.5000000), wk = 0.0000000 k( 111) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0468750 k( 112) = ( 0.8750000 0.1250000 1.3750000), wk = 0.0000000 k( 113) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0468750 k( 114) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 115) = ( 0.6250000 -0.8750000 -0.3750000), wk = 0.0468750 k( 116) = ( 1.1250000 -1.3750000 0.1250000), wk = 0.0000000 k( 117) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0234375 k( 118) = ( 0.7500000 0.0000000 1.2500000), wk = 0.0000000 k( 119) = ( 0.5000000 0.7500000 0.2500000), wk = 0.0468750 k( 120) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0000000 k( 121) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0468750 k( 122) = ( 0.7500000 0.2500000 1.5000000), wk = 0.0000000 k( 123) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0468750 k( 124) = ( 0.6250000 0.1250000 1.3750000), wk = 0.0000000 k( 125) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0468750 k( 126) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 127) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0468750 k( 128) = ( 1.1250000 -1.3750000 0.3750000), wk = 0.0000000 k( 129) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0468750 k( 130) = ( 0.5000000 0.0000000 1.2500000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 15.88 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 17.77 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-1.0000 1.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.8750 1.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 1.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.6250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 1.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000-0.5000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500-0.5000 1.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750 1.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 1.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.7500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.6250 1.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000-0.5000 1.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750-0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.8750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.2500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-1.1250 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-1.0000 0.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.8750 0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-1.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-1.1250 0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.0000 1.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-1.3750 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.2500 1.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.7500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.1250 1.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-1.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.1250 0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-1.3750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.0000 1.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E_u L_3' To be done Representation 2 1 modes -A_2u L_2' To be done PHONON : 18.79s CPU time, 22.55s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 19.2 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.410E-07 iter # 2 total cpu time : 19.6 secs av.it.: 6.0 thresh= 0.202E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.358E-08 iter # 3 total cpu time : 19.9 secs av.it.: 5.6 thresh= 0.598E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 20.3 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 20.5 secs av.it.: 5.6 thresh= 0.167E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 20.7 secs av.it.: 5.0 thresh= 0.183E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.700E-08 iter # 4 total cpu time : 20.9 secs av.it.: 5.6 thresh= 0.837E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-09 iter # 5 total cpu time : 21.0 secs av.it.: 5.0 thresh= 0.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 4.483277 [THz] = 149.547032 [cm-1] omega( 2) = 4.483277 [THz] = 149.547032 [cm-1] omega( 3) = 9.370777 [THz] = 312.577538 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: omega( 1 - 2) = 149.5 [cm-1] --> E_u L_3' omega( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0267 gamma= 0.96 GHz lambda( 2)= 0.0279 gamma= 1.01 GHz lambda( 3)= 0.0399 gamma= 6.30 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0617 gamma= 2.52 GHz lambda( 2)= 0.0643 gamma= 2.62 GHz lambda( 3)= 0.1005 gamma= 17.89 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0728 gamma= 3.14 GHz lambda( 2)= 0.0753 gamma= 3.25 GHz lambda( 3)= 0.1263 gamma= 23.83 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0785 gamma= 3.51 GHz lambda( 2)= 0.0803 gamma= 3.59 GHz lambda( 3)= 0.1413 gamma= 27.61 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0824 gamma= 3.79 GHz lambda( 2)= 0.0834 gamma= 3.84 GHz lambda( 3)= 0.1501 gamma= 30.16 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0850 gamma= 4.01 GHz lambda( 2)= 0.0854 gamma= 4.02 GHz lambda( 3)= 0.1550 gamma= 31.90 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0870 gamma= 4.19 GHz lambda( 2)= 0.0869 gamma= 4.18 GHz lambda( 3)= 0.1582 gamma= 33.27 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0886 gamma= 4.34 GHz lambda( 2)= 0.0882 gamma= 4.32 GHz lambda( 3)= 0.1607 gamma= 34.40 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0897 gamma= 4.46 GHz lambda( 2)= 0.0890 gamma= 4.42 GHz lambda( 3)= 0.1627 gamma= 35.32 GHz Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 -0.500000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 4) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 6) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 8) = ( -0.3750000 0.8750000 -0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 14) = ( -0.1250000 0.8750000 -0.1250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0156250 k( 16) = ( -0.2500000 1.0000000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0156250 k( 18) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0156250 k( 20) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0156250 k( 22) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 24) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 26) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 28) = ( -0.1250000 1.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0156250 k( 30) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0156250 k( 32) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 34) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0039062 k( 36) = ( 0.0000000 1.2500000 0.0000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0156250 k( 38) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 k( 40) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 44) = ( -0.2500000 1.0000000 0.0000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0312500 k( 46) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0312500 k( 48) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 50) = ( 0.7500000 0.2500000 1.0000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500 k( 54) = ( 0.5000000 0.5000000 0.7500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0156250 k( 56) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0156250 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 59) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0156250 k( 60) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 61) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k( 62) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 63) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0156250 k( 64) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 65) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0039062 k( 66) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0000000 k( 67) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 68) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0000000 k( 69) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0156250 k( 70) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 71) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0312500 k( 72) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 73) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0312500 k( 74) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0000000 k( 75) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k( 76) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 77) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k( 78) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000 k( 79) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 80) = ( 0.2500000 0.7500000 -0.5000000), wk = 0.0000000 k( 81) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0156250 k( 82) = ( -0.6250000 0.8750000 -0.6250000), wk = 0.0000000 k( 83) = ( -0.3750000 0.6250000 -0.6250000), wk = 0.0312500 k( 84) = ( -0.3750000 1.1250000 -0.6250000), wk = 0.0000000 k( 85) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0312500 k( 86) = ( -0.6250000 -0.1250000 0.3750000), wk = 0.0000000 k( 87) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k( 88) = ( -0.5000000 0.7500000 -0.5000000), wk = 0.0000000 k( 89) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0312500 k( 90) = ( -0.2500000 1.0000000 -0.5000000), wk = 0.0000000 k( 91) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 92) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0000000 k( 93) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0156250 k( 94) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 95) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 96) = ( -0.1250000 0.8750000 -0.3750000), wk = 0.0000000 k( 97) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0312500 k( 98) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 99) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 100) = ( 0.0000000 0.7500000 -0.2500000), wk = 0.0000000 k( 101) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k( 102) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0000000 k( 103) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 104) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 105) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 106) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 k( 107) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0156250 k( 108) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 109) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0312500 k( 110) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 111) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0312500 k( 112) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0000000 k( 113) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0156250 k( 114) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0000000 k( 115) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0312500 k( 116) = ( -0.2500000 1.2500000 -0.7500000), wk = 0.0000000 k( 117) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0312500 k( 118) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 119) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0156250 k( 120) = ( -0.6250000 0.6250000 -0.6250000), wk = 0.0000000 k( 121) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0312500 k( 122) = ( -0.1250000 1.1250000 -0.6250000), wk = 0.0000000 k( 123) = ( -0.6250000 -0.6250000 0.1250000), wk = 0.0312500 k( 124) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 125) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 126) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0000000 k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 128) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 129) = ( 0.0000000 -0.7500000 0.0000000), wk = 0.0039062 k( 130) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 131) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0156250 k( 132) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000 k( 133) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0156250 k( 134) = ( -0.8750000 0.6250000 -0.8750000), wk = 0.0000000 k( 135) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0312500 k( 136) = ( -0.1250000 1.3750000 -0.8750000), wk = 0.0000000 k( 137) = ( -0.8750000 -0.8750000 0.1250000), wk = 0.0312500 k( 138) = ( -0.8750000 -0.3750000 0.1250000), wk = 0.0000000 k( 139) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0156250 k( 140) = ( 0.0000000 1.2500000 -0.7500000), wk = 0.0000000 k( 141) = ( -0.7500000 -0.7500000 0.0000000), wk = 0.0156250 k( 142) = ( -0.7500000 -0.2500000 0.0000000), wk = 0.0000000 k( 143) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 144) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 145) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 146) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 147) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k( 148) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000 k( 149) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 150) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0000000 k( 151) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 152) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0000000 k( 153) = ( -0.6250000 0.3750000 -0.8750000), wk = 0.0312500 k( 154) = ( -0.6250000 0.8750000 -0.8750000), wk = 0.0000000 k( 155) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0312500 k( 156) = ( -0.3750000 1.1250000 -0.8750000), wk = 0.0000000 k( 157) = ( -0.3750000 0.8750000 -0.6250000), wk = 0.0312500 k( 158) = ( -0.3750000 1.3750000 -0.6250000), wk = 0.0000000 k( 159) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0312500 k( 160) = ( -0.6250000 -0.3750000 0.3750000), wk = 0.0000000 k( 161) = ( 0.8750000 -0.6250000 0.3750000), wk = 0.0312500 k( 162) = ( 0.8750000 -0.1250000 0.3750000), wk = 0.0000000 k( 163) = ( -0.5000000 0.2500000 -0.7500000), wk = 0.0312500 k( 164) = ( -0.5000000 0.7500000 -0.7500000), wk = 0.0000000 k( 165) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 166) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0000000 k( 167) = ( -0.7500000 0.2500000 -1.0000000), wk = 0.0156250 k( 168) = ( -0.7500000 0.7500000 -1.0000000), wk = 0.0000000 k( 169) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0156250 k( 170) = ( -0.2500000 1.2500000 -1.0000000), wk = 0.0000000 k( 171) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0312500 k( 172) = ( -0.2500000 1.5000000 -0.7500000), wk = 0.0000000 k( 173) = ( 1.0000000 -0.7500000 0.2500000), wk = 0.0156250 k( 174) = ( 1.0000000 -0.2500000 0.2500000), wk = 0.0000000 k( 175) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0312500 k( 176) = ( -0.6250000 0.6250000 -0.8750000), wk = 0.0000000 k( 177) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 k( 178) = ( -0.1250000 1.1250000 -0.8750000), wk = 0.0000000 k( 179) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0312500 k( 180) = ( -0.1250000 1.3750000 -0.6250000), wk = 0.0000000 k( 181) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0312500 k( 182) = ( -0.6250000 -0.3750000 0.1250000), wk = 0.0000000 k( 183) = ( 0.8750000 -0.6250000 0.1250000), wk = 0.0312500 k( 184) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0000000 k( 185) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0156250 k( 186) = ( 0.0000000 1.0000000 -0.7500000), wk = 0.0000000 k( 187) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0156250 k( 188) = ( 0.0000000 1.2500000 -0.5000000), wk = 0.0000000 k( 189) = ( -0.5000000 -0.7500000 0.0000000), wk = 0.0156250 k( 190) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0000000 k( 191) = ( 0.7500000 -0.5000000 0.0000000), wk = 0.0156250 k( 192) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0000000 k( 193) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0078125 k( 194) = ( -1.0000000 0.2500000 0.0000000), wk = 0.0000000 k( 195) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 196) = ( -1.0000000 0.5000000 0.2500000), wk = 0.0000000 k( 197) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0078125 k( 198) = ( 0.0000000 0.7500000 1.0000000), wk = 0.0000000 k( 199) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 200) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 23.60 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 26.41 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750-0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000-0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 1.1250-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 1.2500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000 0.7500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.7500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.6250 0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250 0.8750-0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 1.1250-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.7500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 1.0000-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.3750 0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750-0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.0000 0.2500-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.7500 0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500 0.7500-0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 1.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.6250-0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 1.1250-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.5000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 1.0000-0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.8750 0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750 0.6250-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.3750-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750-0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 1.2500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.7500-0.7500 0.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.7500-0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000 0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.8750-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.1250-0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.3750 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.7500-0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.7500-1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-0.2500 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.8750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.3750-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.1250 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.0000-0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.2500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.5000 0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done PHONON : 27.55s CPU time, 32.50s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 27.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.885E-02 iter # 2 total cpu time : 28.1 secs av.it.: 4.6 thresh= 0.941E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.195E+00 iter # 3 total cpu time : 28.4 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.552E-07 iter # 4 total cpu time : 28.7 secs av.it.: 5.8 thresh= 0.235E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-08 iter # 5 total cpu time : 28.9 secs av.it.: 5.0 thresh= 0.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.540E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 29.6 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-06 iter # 2 total cpu time : 30.2 secs av.it.: 6.2 thresh= 0.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.353E-08 iter # 3 total cpu time : 30.7 secs av.it.: 5.5 thresh= 0.594E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.200E-09 iter # 4 total cpu time : 31.3 secs av.it.: 5.3 thresh= 0.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 -0.500000000 0.000000000 0.000000000 6 0.000000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 4.263961 [THz] = 142.231387 [cm-1] omega( 2) = 4.263961 [THz] = 142.231387 [cm-1] omega( 3) = 6.793189 [THz] = 226.597898 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: omega( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 omega( 3 - 3) = 226.6 [cm-1] --> A_1 G_1 D_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0003 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.01 GHz lambda( 3)= 0.0020 gamma= 0.12 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0539 gamma= 1.76 GHz lambda( 2)= 0.0605 gamma= 1.98 GHz lambda( 3)= 0.0593 gamma= 4.92 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0941 gamma= 3.47 GHz lambda( 2)= 0.1042 gamma= 3.84 GHz lambda( 3)= 0.0875 gamma= 8.18 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1022 gamma= 3.99 GHz lambda( 2)= 0.1125 gamma= 4.39 GHz lambda( 3)= 0.1090 gamma= 10.80 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1062 gamma= 4.29 GHz lambda( 2)= 0.1160 gamma= 4.69 GHz lambda( 3)= 0.1398 gamma= 14.35 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1122 gamma= 4.67 GHz lambda( 2)= 0.1213 gamma= 5.05 GHz lambda( 3)= 0.1698 gamma= 17.93 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1198 gamma= 5.11 GHz lambda( 2)= 0.1282 gamma= 5.46 GHz lambda( 3)= 0.1936 gamma= 20.94 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1278 gamma= 5.56 GHz lambda( 2)= 0.1353 gamma= 5.89 GHz lambda( 3)= 0.2116 gamma= 23.39 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1351 gamma= 5.99 GHz lambda( 2)= 0.1418 gamma= 6.29 GHz lambda( 3)= 0.2254 gamma= 25.36 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1412 gamma= 6.35 GHz lambda( 2)= 0.1472 gamma= 6.62 GHz lambda( 3)= 0.2359 gamma= 26.92 GHz Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 -0.500000000 0.000000000 0.000000000 6 0.000000000 0.000000000 -0.500000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 339 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 4) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 8) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0039062 k( 10) = ( 1.2500000 -0.7500000 1.2500000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0039062 k( 12) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0039062 k( 14) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0039062 k( 16) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0039062 k( 18) = ( 1.3750000 -0.6250000 1.3750000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0039062 k( 20) = ( 1.2500000 -0.5000000 1.2500000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 22) = ( 1.1250000 -0.3750000 1.1250000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 24) = ( 1.0000000 -0.2500000 1.0000000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 26) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0039062 k( 28) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0039062 k( 30) = ( 1.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0039062 k( 32) = ( 1.3750000 -0.3750000 1.3750000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 34) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0039062 k( 36) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0039062 k( 38) = ( 1.6250000 -0.3750000 1.6250000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0039062 k( 40) = ( 1.5000000 -0.2500000 1.5000000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0078125 k( 44) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0078125 k( 46) = ( 1.3750000 -0.6250000 1.6250000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0078125 k( 48) = ( 1.2500000 -0.5000000 1.5000000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0078125 k( 50) = ( 1.5000000 -0.5000000 1.7500000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0078125 k( 52) = ( 1.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 54) = ( 1.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 56) = ( 0.5000000 -1.2500000 0.7500000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 58) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000 k( 59) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0039062 k( 60) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0000000 k( 61) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 62) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 63) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0039062 k( 64) = ( 0.8750000 -0.3750000 0.8750000), wk = 0.0000000 k( 65) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 66) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0078125 k( 68) = ( 0.8750000 -0.3750000 0.6250000), wk = 0.0000000 k( 69) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0039062 k( 70) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 71) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 72) = ( 0.5000000 0.0000000 1.0000000), wk = 0.0000000 k( 73) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0039062 k( 74) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 75) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0039062 k( 76) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 77) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 78) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 79) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0039062 k( 80) = ( 1.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 81) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 82) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 83) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 84) = ( 1.1250000 -0.6250000 1.1250000), wk = 0.0000000 k( 85) = ( -0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 86) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0000000 k( 87) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0078125 k( 88) = ( 1.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 89) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 90) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 91) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 92) = ( 1.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 93) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0039062 k( 94) = ( 0.7500000 -0.5000000 0.7500000), wk = 0.0000000 k( 95) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 96) = ( 1.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 97) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 98) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 99) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0039062 k( 100) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 101) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 102) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 103) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0039062 k( 104) = ( 0.8750000 -0.6250000 0.8750000), wk = 0.0000000 k( 105) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 106) = ( 1.1250000 -0.3750000 0.8750000), wk = 0.0000000 k( 107) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 109) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0078125 k( 110) = ( 0.8750000 -0.1250000 0.3750000), wk = 0.0000000 k( 111) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0078125 k( 112) = ( 0.6250000 -0.1250000 1.1250000), wk = 0.0000000 k( 113) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0078125 k( 114) = ( 1.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 115) = ( -0.3750000 -0.1250000 0.1250000), wk = 0.0078125 k( 116) = ( 0.3750000 -0.3750000 0.8750000), wk = 0.0000000 k( 117) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0078125 k( 118) = ( 1.1250000 -0.1250000 0.8750000), wk = 0.0000000 k( 119) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0078125 k( 120) = ( 0.8750000 -0.6250000 0.6250000), wk = 0.0000000 k( 121) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0078125 k( 122) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0000000 k( 123) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0039062 k( 124) = ( 0.6250000 -0.6250000 0.6250000), wk = 0.0000000 k( 125) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0039062 k( 126) = ( 1.0000000 0.2500000 1.0000000), wk = 0.0000000 k( 127) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0078125 k( 128) = ( 0.5000000 0.2500000 1.0000000), wk = 0.0000000 k( 129) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 130) = ( 1.0000000 -0.7500000 1.0000000), wk = 0.0000000 k( 131) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0078125 k( 132) = ( 1.2500000 -0.5000000 1.0000000), wk = 0.0000000 k( 133) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0078125 k( 134) = ( 0.2500000 -0.5000000 0.5000000), wk = 0.0000000 k( 135) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 136) = ( 1.0000000 0.0000000 0.2500000), wk = 0.0000000 k( 137) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0078125 k( 138) = ( 0.5000000 0.0000000 1.2500000), wk = 0.0000000 k( 139) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0078125 k( 140) = ( 1.2500000 -0.5000000 0.5000000), wk = 0.0000000 k( 141) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0078125 k( 142) = ( 0.2500000 -0.5000000 1.0000000), wk = 0.0000000 k( 143) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 144) = ( 1.2500000 0.0000000 1.0000000), wk = 0.0000000 k( 145) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 146) = ( 1.0000000 -0.7500000 0.5000000), wk = 0.0000000 k( 147) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 148) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0000000 k( 149) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 150) = ( 0.5000000 -0.7500000 0.5000000), wk = 0.0000000 k( 151) = ( -0.6250000 -0.3750000 -0.6250000), wk = 0.0039062 k( 152) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0000000 k( 153) = ( 0.6250000 -0.3750000 -0.6250000), wk = 0.0078125 k( 154) = ( 1.3750000 -0.6250000 0.1250000), wk = 0.0000000 k( 155) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0039062 k( 156) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 157) = ( -0.3750000 0.6250000 -0.6250000), wk = 0.0078125 k( 158) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 159) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0078125 k( 160) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 k( 161) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0078125 k( 162) = ( 0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 163) = ( 0.6250000 -0.6250000 -0.3750000), wk = 0.0078125 k( 164) = ( 1.3750000 -0.8750000 0.3750000), wk = 0.0000000 k( 165) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0078125 k( 166) = ( 0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 167) = ( 0.3750000 0.6250000 -0.6250000), wk = 0.0078125 k( 168) = ( 1.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 169) = ( -0.3750000 -0.6250000 -0.6250000), wk = 0.0078125 k( 170) = ( 0.3750000 -0.8750000 0.1250000), wk = 0.0000000 k( 171) = ( -0.6250000 0.3750000 0.6250000), wk = 0.0078125 k( 172) = ( 0.1250000 0.1250000 1.3750000), wk = 0.0000000 k( 173) = ( 0.6250000 -0.6250000 0.3750000), wk = 0.0078125 k( 174) = ( 1.3750000 -0.8750000 1.1250000), wk = 0.0000000 k( 175) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0039062 k( 176) = ( 1.3750000 0.1250000 1.3750000), wk = 0.0000000 k( 177) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0039062 k( 178) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0000000 k( 179) = ( 0.5000000 -0.2500000 -0.5000000), wk = 0.0078125 k( 180) = ( 1.2500000 -0.5000000 0.2500000), wk = 0.0000000 k( 181) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 182) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 183) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0078125 k( 184) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000 k( 185) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0078125 k( 186) = ( 1.0000000 0.2500000 1.2500000), wk = 0.0000000 k( 187) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 188) = ( 0.2500000 -0.7500000 1.0000000), wk = 0.0000000 k( 189) = ( 0.5000000 -0.5000000 -0.2500000), wk = 0.0078125 k( 190) = ( 1.2500000 -0.7500000 0.5000000), wk = 0.0000000 k( 191) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0078125 k( 192) = ( 0.5000000 0.2500000 1.2500000), wk = 0.0000000 k( 193) = ( 0.2500000 0.5000000 -0.5000000), wk = 0.0078125 k( 194) = ( 1.0000000 0.2500000 0.2500000), wk = 0.0000000 k( 195) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 196) = ( 0.5000000 -0.7500000 0.2500000), wk = 0.0000000 k( 197) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0078125 k( 198) = ( 0.2500000 0.0000000 1.2500000), wk = 0.0000000 k( 199) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 200) = ( 1.2500000 -0.7500000 1.0000000), wk = 0.0000000 k( 201) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0039062 k( 202) = ( 1.2500000 0.0000000 1.2500000), wk = 0.0000000 k( 203) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0000000 k( 205) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0078125 k( 206) = ( 1.1250000 -0.3750000 0.3750000), wk = 0.0000000 k( 207) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0000000 k( 209) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0078125 k( 210) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 211) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 212) = ( 0.8750000 0.1250000 1.1250000), wk = 0.0000000 k( 213) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 214) = ( 0.3750000 -0.6250000 0.8750000), wk = 0.0000000 k( 215) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0078125 k( 216) = ( 1.1250000 -0.6250000 0.6250000), wk = 0.0000000 k( 217) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0078125 k( 218) = ( 0.6250000 0.1250000 1.1250000), wk = 0.0000000 k( 219) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0078125 k( 220) = ( 0.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 221) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0078125 k( 222) = ( 0.6250000 -0.6250000 0.3750000), wk = 0.0000000 k( 223) = ( -0.3750000 0.1250000 0.3750000), wk = 0.0078125 k( 224) = ( 0.3750000 -0.1250000 1.1250000), wk = 0.0000000 k( 225) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0078125 k( 226) = ( 1.1250000 -0.6250000 0.8750000), wk = 0.0000000 k( 227) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0039062 k( 228) = ( 1.1250000 -0.1250000 1.1250000), wk = 0.0000000 k( 229) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 230) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 231) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0078125 k( 232) = ( 1.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 233) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 234) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0000000 k( 235) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 236) = ( 0.7500000 0.0000000 1.0000000), wk = 0.0000000 k( 237) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0078125 k( 238) = ( 0.5000000 -0.5000000 0.7500000), wk = 0.0000000 k( 239) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0078125 k( 240) = ( 1.0000000 -0.5000000 0.7500000), wk = 0.0000000 k( 241) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039062 k( 242) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 k( 243) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 244) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 245) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 246) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 247) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0039062 k( 248) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0000000 k( 249) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0078125 k( 250) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0000000 k( 251) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0039062 k( 252) = ( 0.8750000 -0.8750000 0.8750000), wk = 0.0000000 k( 253) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0078125 k( 254) = ( 1.3750000 -0.3750000 0.8750000), wk = 0.0000000 k( 255) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0078125 k( 256) = ( 0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 257) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0078125 k( 258) = ( 0.8750000 -0.1250000 0.1250000), wk = 0.0000000 k( 259) = ( -0.1250000 0.1250000 0.6250000), wk = 0.0078125 k( 260) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 261) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0078125 k( 262) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 263) = ( -0.6250000 -0.1250000 0.1250000), wk = 0.0078125 k( 264) = ( 0.1250000 -0.3750000 0.8750000), wk = 0.0000000 k( 265) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0078125 k( 266) = ( 1.3750000 -0.1250000 0.8750000), wk = 0.0000000 k( 267) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0078125 k( 268) = ( 0.8750000 -0.8750000 0.6250000), wk = 0.0000000 k( 269) = ( -0.1250000 0.1250000 -0.6250000), wk = 0.0078125 k( 270) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0000000 k( 271) = ( -0.1250000 -0.6250000 -0.1250000), wk = 0.0039062 k( 272) = ( 0.6250000 -0.8750000 0.6250000), wk = 0.0000000 k( 273) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0039062 k( 274) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 275) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0078125 k( 276) = ( 1.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 277) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0039062 k( 278) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 279) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0078125 k( 280) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 k( 281) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0078125 k( 282) = ( 1.0000000 0.5000000 1.5000000), wk = 0.0000000 k( 283) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0078125 k( 284) = ( 0.0000000 -1.0000000 1.0000000), wk = 0.0000000 k( 285) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0078125 k( 286) = ( 1.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 287) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0078125 k( 288) = ( 0.5000000 0.5000000 1.5000000), wk = 0.0000000 k( 289) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0078125 k( 290) = ( 1.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 291) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0078125 k( 292) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 293) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0078125 k( 294) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 295) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0078125 k( 296) = ( 1.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 297) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0039062 k( 298) = ( 1.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 299) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0039062 k( 300) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0000000 k( 301) = ( 0.6250000 -0.1250000 -0.6250000), wk = 0.0078125 k( 302) = ( 1.3750000 -0.3750000 0.1250000), wk = 0.0000000 k( 303) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0039062 k( 304) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 305) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0078125 k( 306) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 307) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0078125 k( 308) = ( 0.8750000 0.3750000 1.3750000), wk = 0.0000000 k( 309) = ( -0.6250000 -0.6250000 0.1250000), wk = 0.0078125 k( 310) = ( 0.1250000 -0.8750000 0.8750000), wk = 0.0000000 k( 311) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0078125 k( 312) = ( 1.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 313) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0078125 k( 314) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 315) = ( 0.1250000 0.6250000 -0.6250000), wk = 0.0078125 k( 316) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 317) = ( -0.1250000 -0.6250000 -0.6250000), wk = 0.0078125 k( 318) = ( 0.6250000 -0.8750000 0.1250000), wk = 0.0000000 k( 319) = ( -0.6250000 0.1250000 0.6250000), wk = 0.0078125 k( 320) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 321) = ( 0.6250000 -0.6250000 0.1250000), wk = 0.0078125 k( 322) = ( 1.3750000 -0.8750000 0.8750000), wk = 0.0000000 k( 323) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0039062 k( 324) = ( 1.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 325) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 326) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 327) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0078125 k( 328) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 329) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0078125 k( 330) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 331) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0078125 k( 332) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 333) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 334) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 335) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0078125 k( 336) = ( 1.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 337) = ( 0.0000000 -0.7500000 0.0000000), wk = 0.0039062 k( 338) = ( 0.7500000 -1.0000000 0.7500000), wk = 0.0000000 k( 339) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 340) = ( 1.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 341) = ( -0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 342) = ( 0.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 343) = ( -0.8750000 -0.1250000 -0.8750000), wk = 0.0039062 k( 344) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 345) = ( 0.8750000 -0.1250000 -0.8750000), wk = 0.0078125 k( 346) = ( 1.6250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 347) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0039062 k( 348) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 349) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0078125 k( 350) = ( 0.6250000 0.6250000 -0.1250000), wk = 0.0000000 k( 351) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0078125 k( 352) = ( 0.8750000 0.6250000 1.6250000), wk = 0.0000000 k( 353) = ( -0.8750000 -0.8750000 0.1250000), wk = 0.0078125 k( 354) = ( -0.1250000 -1.1250000 0.8750000), wk = 0.0000000 k( 355) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0078125 k( 356) = ( 1.6250000 -1.1250000 0.6250000), wk = 0.0000000 k( 357) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0078125 k( 358) = ( 0.6250000 0.6250000 1.6250000), wk = 0.0000000 k( 359) = ( 0.1250000 0.8750000 -0.8750000), wk = 0.0078125 k( 360) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 361) = ( -0.1250000 -0.8750000 -0.8750000), wk = 0.0078125 k( 362) = ( 0.6250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 363) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0078125 k( 364) = ( -0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 365) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0078125 k( 366) = ( 1.6250000 -1.1250000 0.8750000), wk = 0.0000000 k( 367) = ( 0.8750000 0.1250000 0.8750000), wk = 0.0039062 k( 368) = ( 1.6250000 -0.1250000 1.6250000), wk = 0.0000000 k( 369) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0039062 k( 370) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 371) = ( 0.7500000 0.0000000 -0.7500000), wk = 0.0078125 k( 372) = ( 1.5000000 -0.2500000 0.0000000), wk = 0.0000000 k( 373) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0078125 k( 374) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0000000 k( 375) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0078125 k( 376) = ( 0.7500000 0.5000000 1.5000000), wk = 0.0000000 k( 377) = ( -0.7500000 -0.7500000 0.0000000), wk = 0.0078125 k( 378) = ( 0.0000000 -1.0000000 0.7500000), wk = 0.0000000 k( 379) = ( 0.7500000 -0.7500000 0.0000000), wk = 0.0078125 k( 380) = ( 1.5000000 -1.0000000 0.7500000), wk = 0.0000000 k( 381) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 382) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 383) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0078125 k( 384) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0000000 k( 385) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0078125 k( 386) = ( 1.0000000 -0.7500000 0.7500000), wk = 0.0000000 k( 387) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0078125 k( 388) = ( 1.2500000 -0.5000000 0.7500000), wk = 0.0000000 k( 389) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 390) = ( 1.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 391) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0078125 k( 392) = ( 0.2500000 -0.5000000 0.7500000), wk = 0.0000000 k( 393) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 394) = ( 1.0000000 -0.2500000 0.2500000), wk = 0.0000000 k( 395) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 396) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0000000 k( 397) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0078125 k( 398) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0000000 k( 399) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 400) = ( 0.7500000 0.0000000 0.2500000), wk = 0.0000000 k( 401) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0078125 k( 402) = ( 0.7500000 0.0000000 1.2500000), wk = 0.0000000 k( 403) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0078125 k( 404) = ( 0.7500000 -0.7500000 0.5000000), wk = 0.0000000 k( 405) = ( -0.6250000 -0.3750000 -0.8750000), wk = 0.0078125 k( 406) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 407) = ( 0.6250000 -0.3750000 -0.8750000), wk = 0.0078125 k( 408) = ( 1.3750000 -0.6250000 -0.1250000), wk = 0.0000000 k( 409) = ( -0.6250000 -0.3750000 0.8750000), wk = 0.0078125 k( 410) = ( 0.1250000 -0.6250000 1.6250000), wk = 0.0000000 k( 411) = ( -0.6250000 0.3750000 -0.8750000), wk = 0.0078125 k( 412) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 413) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0078125 k( 414) = ( 0.3750000 0.3750000 -0.1250000), wk = 0.0000000 k( 415) = ( -0.3750000 0.8750000 -0.6250000), wk = 0.0078125 k( 416) = ( 0.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 417) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0078125 k( 418) = ( 1.1250000 0.3750000 1.6250000), wk = 0.0000000 k( 419) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0078125 k( 420) = ( 0.1250000 -1.1250000 1.1250000), wk = 0.0000000 k( 421) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0078125 k( 422) = ( 1.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 423) = ( 0.6250000 -0.8750000 -0.3750000), wk = 0.0078125 k( 424) = ( 1.3750000 -1.1250000 0.3750000), wk = 0.0000000 k( 425) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0078125 k( 426) = ( 0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 427) = ( 0.3750000 0.8750000 -0.6250000), wk = 0.0078125 k( 428) = ( 1.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 429) = ( -0.3750000 -0.8750000 -0.6250000), wk = 0.0078125 k( 430) = ( 0.3750000 -1.1250000 0.1250000), wk = 0.0000000 k( 431) = ( -0.6250000 0.3750000 0.8750000), wk = 0.0078125 k( 432) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 433) = ( 0.8750000 0.6250000 -0.3750000), wk = 0.0078125 k( 434) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 435) = ( 0.8750000 -0.6250000 0.3750000), wk = 0.0078125 k( 436) = ( 1.6250000 -0.8750000 1.1250000), wk = 0.0000000 k( 437) = ( -0.8750000 -0.6250000 -0.3750000), wk = 0.0078125 k( 438) = ( -0.1250000 -0.8750000 0.3750000), wk = 0.0000000 k( 439) = ( -0.8750000 0.6250000 0.3750000), wk = 0.0078125 k( 440) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 441) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0078125 k( 442) = ( 1.6250000 0.1250000 1.3750000), wk = 0.0000000 k( 443) = ( 0.3750000 -0.8750000 0.6250000), wk = 0.0078125 k( 444) = ( 1.1250000 -1.1250000 1.3750000), wk = 0.0000000 k( 445) = ( 0.6250000 0.3750000 -0.8750000), wk = 0.0078125 k( 446) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 447) = ( -0.3750000 -0.6250000 0.8750000), wk = 0.0078125 k( 448) = ( 0.3750000 -0.8750000 1.6250000), wk = 0.0000000 k( 449) = ( 0.3750000 -0.6250000 -0.8750000), wk = 0.0078125 k( 450) = ( 1.1250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 451) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0078125 k( 452) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 453) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0078125 k( 454) = ( 1.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 455) = ( -0.5000000 -0.2500000 0.7500000), wk = 0.0078125 k( 456) = ( 0.2500000 -0.5000000 1.5000000), wk = 0.0000000 k( 457) = ( -0.5000000 0.2500000 -0.7500000), wk = 0.0078125 k( 458) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 459) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0078125 k( 460) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0000000 k( 461) = ( 0.2500000 0.5000000 0.7500000), wk = 0.0078125 k( 462) = ( 1.0000000 0.2500000 1.5000000), wk = 0.0000000 k( 463) = ( -0.5000000 -0.7500000 0.2500000), wk = 0.0078125 k( 464) = ( 0.2500000 -1.0000000 1.0000000), wk = 0.0000000 k( 465) = ( 0.5000000 -0.7500000 -0.2500000), wk = 0.0078125 k( 466) = ( 1.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 467) = ( -0.2500000 -0.7500000 -0.5000000), wk = 0.0078125 k( 468) = ( 0.5000000 -1.0000000 0.2500000), wk = 0.0000000 k( 469) = ( 0.7500000 0.5000000 -0.2500000), wk = 0.0078125 k( 470) = ( 1.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 471) = ( -0.7500000 0.5000000 0.2500000), wk = 0.0078125 k( 472) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0000000 k( 473) = ( -0.7500000 -0.2500000 -1.0000000), wk = 0.0078125 k( 474) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000 k( 475) = ( -0.7500000 0.2500000 -1.0000000), wk = 0.0078125 k( 476) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000 k( 477) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0078125 k( 478) = ( 0.5000000 0.5000000 -0.2500000), wk = 0.0000000 k( 479) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0078125 k( 480) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0000000 k( 481) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0078125 k( 482) = ( 1.0000000 0.5000000 1.7500000), wk = 0.0000000 k( 483) = ( -0.7500000 -1.0000000 0.2500000), wk = 0.0078125 k( 484) = ( 0.0000000 -1.2500000 1.0000000), wk = 0.0000000 k( 485) = ( 0.7500000 1.0000000 0.2500000), wk = 0.0078125 k( 486) = ( 1.5000000 0.7500000 1.0000000), wk = 0.0000000 k( 487) = ( 0.7500000 -1.0000000 -0.2500000), wk = 0.0078125 k( 488) = ( 1.5000000 -1.2500000 0.5000000), wk = 0.0000000 k( 489) = ( 1.0000000 -0.7500000 0.2500000), wk = 0.0078125 k( 490) = ( 1.7500000 -1.0000000 1.0000000), wk = 0.0000000 k( 491) = ( -1.0000000 -0.7500000 -0.2500000), wk = 0.0078125 k( 492) = ( -0.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 493) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0078125 k( 494) = ( 1.7500000 0.0000000 1.5000000), wk = 0.0000000 k( 495) = ( -0.6250000 -0.1250000 -0.8750000), wk = 0.0078125 k( 496) = ( 0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 497) = ( 0.6250000 -0.1250000 -0.8750000), wk = 0.0078125 k( 498) = ( 1.3750000 -0.3750000 -0.1250000), wk = 0.0000000 k( 499) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0078125 k( 500) = ( 0.1250000 -0.3750000 1.6250000), wk = 0.0000000 k( 501) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0078125 k( 502) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 503) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0078125 k( 504) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 505) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0078125 k( 506) = ( 0.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 507) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0078125 k( 508) = ( 0.8750000 0.3750000 1.6250000), wk = 0.0000000 k( 509) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0078125 k( 510) = ( 0.1250000 -1.1250000 0.8750000), wk = 0.0000000 k( 511) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0078125 k( 512) = ( 1.3750000 0.6250000 0.8750000), wk = 0.0000000 k( 513) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0078125 k( 514) = ( 1.3750000 -1.1250000 0.6250000), wk = 0.0000000 k( 515) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0078125 k( 516) = ( 0.6250000 0.6250000 1.3750000), wk = 0.0000000 k( 517) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0078125 k( 518) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 519) = ( -0.1250000 -0.8750000 -0.6250000), wk = 0.0078125 k( 520) = ( 0.6250000 -1.1250000 0.1250000), wk = 0.0000000 k( 521) = ( -0.6250000 0.1250000 0.8750000), wk = 0.0078125 k( 522) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 523) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0078125 k( 524) = ( 1.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 525) = ( 0.8750000 -0.6250000 0.1250000), wk = 0.0078125 k( 526) = ( 1.6250000 -0.8750000 0.8750000), wk = 0.0000000 k( 527) = ( -0.8750000 -0.6250000 -0.1250000), wk = 0.0078125 k( 528) = ( -0.1250000 -0.8750000 0.6250000), wk = 0.0000000 k( 529) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0078125 k( 530) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 531) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0078125 k( 532) = ( 1.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 533) = ( 0.1250000 -0.8750000 0.6250000), wk = 0.0078125 k( 534) = ( 0.8750000 -1.1250000 1.3750000), wk = 0.0000000 k( 535) = ( 0.6250000 0.1250000 -0.8750000), wk = 0.0078125 k( 536) = ( 1.3750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 537) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0078125 k( 538) = ( 0.6250000 -0.8750000 1.6250000), wk = 0.0000000 k( 539) = ( 0.1250000 -0.6250000 -0.8750000), wk = 0.0078125 k( 540) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0000000 k( 541) = ( -0.5000000 0.0000000 -0.7500000), wk = 0.0078125 k( 542) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 543) = ( 0.5000000 0.0000000 -0.7500000), wk = 0.0078125 k( 544) = ( 1.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 545) = ( -0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 546) = ( 0.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 547) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0078125 k( 548) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0000000 k( 549) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0078125 k( 550) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0000000 k( 551) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0078125 k( 552) = ( 0.7500000 0.2500000 1.5000000), wk = 0.0000000 k( 553) = ( -0.5000000 -0.7500000 0.0000000), wk = 0.0078125 k( 554) = ( 0.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 555) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0078125 k( 556) = ( 1.2500000 0.5000000 0.7500000), wk = 0.0000000 k( 557) = ( 0.5000000 -0.7500000 0.0000000), wk = 0.0078125 k( 558) = ( 1.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 559) = ( 0.7500000 -0.5000000 0.0000000), wk = 0.0078125 k( 560) = ( 1.5000000 -0.7500000 0.7500000), wk = 0.0000000 k( 561) = ( -0.7500000 -0.5000000 0.0000000), wk = 0.0078125 k( 562) = ( 0.0000000 -0.7500000 0.7500000), wk = 0.0000000 k( 563) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 564) = ( 1.0000000 -1.2500000 0.7500000), wk = 0.0000000 k( 565) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0078125 k( 566) = ( -0.2500000 -0.5000000 0.7500000), wk = 0.0000000 k( 567) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 568) = ( -0.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 569) = ( -0.2500000 0.0000000 1.0000000), wk = 0.0078125 k( 570) = ( 0.5000000 -0.2500000 1.7500000), wk = 0.0000000 k( 571) = ( 0.0000000 0.2500000 1.0000000), wk = 0.0078125 k( 572) = ( 0.7500000 0.0000000 1.7500000), wk = 0.0000000 k( 573) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 574) = ( 1.2500000 -1.2500000 0.7500000), wk = 0.0000000 k( 575) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 576) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 34.01 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.6 total cpu time spent up to now is 42.47 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 1.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 1.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 1.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 1.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750 1.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-1.2500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250 1.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-0.5000 1.7500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750 1.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-1.2500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-1.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 1.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000-0.5000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000-0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250 0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250-0.6250 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000-0.5000-0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-0.5000-0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 1.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.6250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.8750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.6250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.6250 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 1.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.7500 1.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500-0.5000 1.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.2500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 1.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000 1.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.7500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.6250-0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250 0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250 0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250 1.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.8750 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750 0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000-0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000 0.2500 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.7500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 1.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000 0.2500 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500-0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.7500 1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.6250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.6250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.5000 0.7500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.5000 0.7500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.7500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 1.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.8750 0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.1250 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.8750 0.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.7500-0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.0000 0.5000 1.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-1.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-1.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 1.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.0000 0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 1.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-1.0000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000 0.0000 1.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.6250-0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.8750 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 1.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.8750 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.7500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000-0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 1.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.8750-0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750 0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250 1.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-1.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-1.1250 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.6250 1.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-1.1250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250 1.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-1.1250 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.1250 1.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.7500 0.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500-0.7500 0.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-1.0000 0.7500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.7500 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.2500 1.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.5000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.7500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.6250-0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 1.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.3750 1.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 1.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.8750-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-1.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 1.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-1.1250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 1.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250-0.8750 1.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.1250 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-1.1250 1.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 1.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750-0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.5000-0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.5000 1.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000 0.2500 1.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-1.0000 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000-0.7500-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-1.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.7500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-1.0000 0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.5000-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.5000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500 0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.0000-0.2500 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000 0.5000 1.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500-1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000 0.7500 1.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-1.0000-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-1.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.7500-1.0000 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.7500-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.7500 0.0000 1.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.6250-0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 1.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750 1.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.8750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-1.1250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 1.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.8750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.3750 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.1250 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-1.1250 1.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.8750 1.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.5000 0.0000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.0000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.5000-0.7500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 1.0000-1.2500 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-0.2500 1.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000 1.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.2500-1.2500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A'' To be done Representation 3 1 modes -A' To be done PHONON : 44.35s CPU time, 50.76s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 45.3 secs av.it.: 4.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-03 iter # 2 total cpu time : 46.1 secs av.it.: 5.4 thresh= 0.135E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 3 total cpu time : 46.8 secs av.it.: 4.7 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-06 iter # 4 total cpu time : 47.7 secs av.it.: 5.9 thresh= 0.351E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-08 iter # 5 total cpu time : 48.5 secs av.it.: 5.6 thresh= 0.531E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09 iter # 6 total cpu time : 49.3 secs av.it.: 5.7 thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.171E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 50.5 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-06 iter # 2 total cpu time : 51.4 secs av.it.: 5.6 thresh= 0.743E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-07 iter # 3 total cpu time : 52.1 secs av.it.: 4.8 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-08 iter # 4 total cpu time : 52.8 secs av.it.: 4.8 thresh= 0.324E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.933E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 54.1 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.373E-04 iter # 2 total cpu time : 54.9 secs av.it.: 5.8 thresh= 0.611E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-04 iter # 3 total cpu time : 55.7 secs av.it.: 5.1 thresh= 0.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-06 iter # 4 total cpu time : 56.5 secs av.it.: 5.6 thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.218E-08 iter # 5 total cpu time : 57.3 secs av.it.: 5.7 thresh= 0.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.936E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.250000000 0.750000000 0.750000000 9 -0.750000000 -0.750000000 0.250000000 10 0.750000000 0.750000000 0.250000000 11 0.750000000 -0.750000000 -0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.750000000 0.250000000 0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 -0.750000000 -0.750000000 -0.250000000 19 -0.750000000 0.750000000 0.250000000 20 0.750000000 0.250000000 0.750000000 21 0.250000000 -0.750000000 0.750000000 22 0.750000000 0.250000000 -0.750000000 23 -0.250000000 -0.750000000 0.750000000 24 0.250000000 -0.750000000 -0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 5.408145 [THz] = 180.397503 [cm-1] omega( 2) = 6.807030 [THz] = 227.059583 [cm-1] omega( 3) = 8.776852 [THz] = 292.766231 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 180.4 [cm-1] --> A'' omega( 2 - 2) = 227.1 [cm-1] --> A' omega( 3 - 3) = 292.8 [cm-1] --> A' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0226 gamma= 1.34 GHz lambda( 3)= 0.0268 gamma= 2.64 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0616 gamma= 3.24 GHz lambda( 2)= 0.1445 gamma= 12.03 GHz lambda( 3)= 0.1916 gamma= 26.53 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0785 gamma= 4.66 GHz lambda( 2)= 0.1409 gamma= 13.24 GHz lambda( 3)= 0.2176 gamma= 33.99 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0852 gamma= 5.35 GHz lambda( 2)= 0.1223 gamma= 12.17 GHz lambda( 3)= 0.2189 gamma= 36.22 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0861 gamma= 5.60 GHz lambda( 2)= 0.1082 gamma= 11.15 GHz lambda( 3)= 0.2119 gamma= 36.31 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0865 gamma= 5.79 GHz lambda( 2)= 0.1002 gamma= 10.62 GHz lambda( 3)= 0.2049 gamma= 36.12 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0874 gamma= 6.00 GHz lambda( 2)= 0.0966 gamma= 10.49 GHz lambda( 3)= 0.2005 gamma= 36.22 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0889 gamma= 6.23 GHz lambda( 2)= 0.0957 gamma= 10.61 GHz lambda( 3)= 0.1986 gamma= 36.65 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0905 gamma= 6.45 GHz lambda( 2)= 0.0962 gamma= 10.87 GHz lambda( 3)= 0.1985 gamma= 37.28 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0920 gamma= 6.65 GHz lambda( 2)= 0.0974 gamma= 11.16 GHz lambda( 3)= 0.1993 gamma= 37.97 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.250000000 0.750000000 0.750000000 9 -0.750000000 -0.750000000 0.250000000 10 0.750000000 0.750000000 0.250000000 11 0.750000000 -0.750000000 -0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.750000000 0.250000000 0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 -0.750000000 -0.750000000 -0.250000000 19 -0.750000000 0.750000000 0.250000000 20 0.750000000 0.250000000 0.750000000 21 0.250000000 -0.750000000 0.750000000 22 0.750000000 0.250000000 -0.750000000 23 -0.250000000 -0.750000000 0.750000000 24 0.250000000 -0.750000000 -0.750000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 307 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0078125 k( 4) = ( 0.3750000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0078125 k( 8) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125 k( 10) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 12) = ( 0.5000000 0.2500000 0.5000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0078125 k( 14) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0078125 k( 18) = ( 1.1250000 -0.3750000 1.1250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0078125 k( 20) = ( 1.0000000 -0.2500000 1.0000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0078125 k( 22) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 24) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0078125 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0078125 k( 28) = ( 0.3750000 0.6250000 0.3750000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0078125 k( 30) = ( 1.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0078125 k( 32) = ( 1.1250000 -0.1250000 1.1250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0039062 k( 34) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0078125 k( 36) = ( 0.5000000 0.7500000 0.5000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0078125 k( 38) = ( 1.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0039062 k( 40) = ( 1.2500000 0.0000000 1.2500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 44) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0156250 k( 46) = ( 1.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0156250 k( 48) = ( 1.0000000 -0.2500000 1.2500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 50) = ( 1.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0156250 k( 52) = ( 1.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 54) = ( 1.0000000 0.0000000 1.2500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 58) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 59) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0156250 k( 60) = ( 0.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 61) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0078125 k( 62) = ( 0.6250000 0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 64) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 65) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 66) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 67) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0156250 k( 68) = ( 0.8750000 0.3750000 0.1250000), wk = 0.0000000 k( 69) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0078125 k( 70) = ( 0.8750000 0.3750000 0.8750000), wk = 0.0000000 k( 71) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0078125 k( 72) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 73) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 74) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0000000 k( 75) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 77) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k( 78) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 79) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0078125 k( 80) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 81) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0156250 k( 82) = ( 0.8750000 -0.1250000 0.6250000), wk = 0.0000000 k( 83) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 k( 84) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 85) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k( 86) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 87) = ( -0.1250000 0.1250000 0.3750000), wk = 0.0156250 k( 88) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 89) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0156250 k( 90) = ( 0.7500000 0.5000000 0.2500000), wk = 0.0000000 k( 91) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0078125 k( 92) = ( 0.7500000 0.5000000 0.7500000), wk = 0.0000000 k( 93) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k( 94) = ( 1.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 95) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k( 96) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0000000 k( 97) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 98) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0000000 k( 99) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0156250 k( 100) = ( 0.2500000 0.2500000 1.0000000), wk = 0.0000000 k( 101) = ( -0.6250000 -0.3750000 0.6250000), wk = 0.0156250 k( 102) = ( -0.1250000 -0.3750000 1.1250000), wk = 0.0000000 k( 103) = ( -0.6250000 -0.3750000 -0.6250000), wk = 0.0078125 k( 104) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 105) = ( -0.3750000 0.6250000 -0.6250000), wk = 0.0156250 k( 106) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0000000 k( 107) = ( 0.3750000 0.6250000 0.6250000), wk = 0.0156250 k( 108) = ( 0.8750000 0.6250000 1.1250000), wk = 0.0000000 k( 109) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0156250 k( 110) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0000000 k( 111) = ( 0.6250000 -0.6250000 -0.3750000), wk = 0.0156250 k( 112) = ( 1.1250000 -0.6250000 0.1250000), wk = 0.0000000 k( 113) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0156250 k( 114) = ( 0.0000000 -0.2500000 1.0000000), wk = 0.0000000 k( 115) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0078125 k( 116) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 117) = ( -0.2500000 0.5000000 -0.5000000), wk = 0.0156250 k( 118) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0000000 k( 119) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0156250 k( 120) = ( 0.7500000 0.5000000 1.0000000), wk = 0.0000000 k( 121) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k( 122) = ( 0.0000000 -0.5000000 0.7500000), wk = 0.0000000 k( 123) = ( 0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k( 124) = ( 1.0000000 -0.5000000 0.2500000), wk = 0.0000000 k( 125) = ( -0.3750000 -0.1250000 0.3750000), wk = 0.0156250 k( 126) = ( 0.1250000 -0.1250000 0.8750000), wk = 0.0000000 k( 127) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0078125 k( 128) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 129) = ( -0.1250000 0.3750000 -0.3750000), wk = 0.0156250 k( 130) = ( 0.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 131) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0156250 k( 132) = ( 0.6250000 0.3750000 0.8750000), wk = 0.0000000 k( 133) = ( -0.3750000 -0.3750000 0.1250000), wk = 0.0156250 k( 134) = ( 0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 135) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0156250 k( 136) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 137) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 138) = ( 0.2500000 0.0000000 0.7500000), wk = 0.0000000 k( 139) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 140) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0000000 k( 141) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k( 142) = ( 0.5000000 0.2500000 0.2500000), wk = 0.0000000 k( 143) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 144) = ( 0.5000000 0.2500000 0.7500000), wk = 0.0000000 k( 145) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 146) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 147) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 148) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 149) = ( 0.1250000 0.6250000 -0.1250000), wk = 0.0156250 k( 150) = ( 0.6250000 0.6250000 0.3750000), wk = 0.0000000 k( 151) = ( 0.1250000 0.6250000 0.1250000), wk = 0.0078125 k( 152) = ( 0.6250000 0.6250000 0.6250000), wk = 0.0000000 k( 153) = ( 0.6250000 -0.1250000 0.1250000), wk = 0.0156250 k( 154) = ( 1.1250000 -0.1250000 0.6250000), wk = 0.0000000 k( 155) = ( -0.6250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 156) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 157) = ( 0.1250000 0.1250000 -0.6250000), wk = 0.0156250 k( 158) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 159) = ( -0.1250000 0.1250000 0.6250000), wk = 0.0156250 k( 160) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 161) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250 k( 162) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 163) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0078125 k( 164) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 165) = ( -0.2500000 0.7500000 -0.7500000), wk = 0.0156250 k( 166) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 167) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250 k( 168) = ( 0.7500000 0.7500000 1.2500000), wk = 0.0000000 k( 169) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0156250 k( 170) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 171) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0156250 k( 172) = ( 1.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 173) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0156250 k( 174) = ( -0.1250000 -0.1250000 1.1250000), wk = 0.0000000 k( 175) = ( -0.6250000 -0.1250000 -0.6250000), wk = 0.0078125 k( 176) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0000000 k( 177) = ( -0.1250000 0.6250000 -0.6250000), wk = 0.0156250 k( 178) = ( 0.3750000 0.6250000 -0.1250000), wk = 0.0000000 k( 179) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0156250 k( 180) = ( 0.6250000 0.6250000 1.1250000), wk = 0.0000000 k( 181) = ( -0.6250000 -0.6250000 0.1250000), wk = 0.0156250 k( 182) = ( -0.1250000 -0.6250000 0.6250000), wk = 0.0000000 k( 183) = ( 0.6250000 -0.6250000 -0.1250000), wk = 0.0156250 k( 184) = ( 1.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 185) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0078125 k( 186) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 187) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 188) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 189) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 190) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000 k( 191) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250 k( 192) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 193) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 194) = ( 1.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 195) = ( -0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 196) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0000000 k( 197) = ( -0.8750000 -0.1250000 0.8750000), wk = 0.0156250 k( 198) = ( -0.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 199) = ( -0.8750000 -0.1250000 -0.8750000), wk = 0.0078125 k( 200) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.0000000 k( 201) = ( -0.1250000 0.8750000 -0.8750000), wk = 0.0156250 k( 202) = ( 0.3750000 0.8750000 -0.3750000), wk = 0.0000000 k( 203) = ( 0.1250000 0.8750000 0.8750000), wk = 0.0156250 k( 204) = ( 0.6250000 0.8750000 1.3750000), wk = 0.0000000 k( 205) = ( -0.8750000 -0.8750000 0.1250000), wk = 0.0156250 k( 206) = ( -0.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 207) = ( 0.8750000 -0.8750000 -0.1250000), wk = 0.0156250 k( 208) = ( 1.3750000 -0.8750000 0.3750000), wk = 0.0000000 k( 209) = ( -0.7500000 0.0000000 0.7500000), wk = 0.0078125 k( 210) = ( -0.2500000 0.0000000 1.2500000), wk = 0.0000000 k( 211) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0039062 k( 212) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0000000 k( 213) = ( 0.0000000 0.7500000 -0.7500000), wk = 0.0156250 k( 214) = ( 0.5000000 0.7500000 -0.2500000), wk = 0.0000000 k( 215) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0156250 k( 216) = ( 0.5000000 0.7500000 1.2500000), wk = 0.0000000 k( 217) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 218) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 219) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 220) = ( 0.7500000 0.5000000 0.5000000), wk = 0.0000000 k( 221) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k( 222) = ( 1.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 223) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 224) = ( 1.0000000 0.0000000 0.7500000), wk = 0.0000000 k( 225) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k( 226) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 227) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 228) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0000000 k( 229) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 230) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 231) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0078125 k( 232) = ( 0.2500000 0.0000000 1.0000000), wk = 0.0000000 k( 233) = ( -0.6250000 -0.3750000 0.8750000), wk = 0.0156250 k( 234) = ( -0.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 235) = ( -0.8750000 -0.3750000 -0.6250000), wk = 0.0156250 k( 236) = ( -0.3750000 -0.3750000 -0.1250000), wk = 0.0000000 k( 237) = ( -0.8750000 -0.3750000 0.6250000), wk = 0.0156250 k( 238) = ( -0.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 239) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0156250 k( 240) = ( 0.1250000 0.6250000 -0.3750000), wk = 0.0000000 k( 241) = ( -0.3750000 0.8750000 -0.6250000), wk = 0.0156250 k( 242) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0000000 k( 243) = ( 0.3750000 0.6250000 0.8750000), wk = 0.0156250 k( 244) = ( 0.8750000 0.6250000 1.3750000), wk = 0.0000000 k( 245) = ( -0.6250000 -0.8750000 0.3750000), wk = 0.0156250 k( 246) = ( -0.1250000 -0.8750000 0.8750000), wk = 0.0000000 k( 247) = ( 0.6250000 0.8750000 0.3750000), wk = 0.0156250 k( 248) = ( 1.1250000 0.8750000 0.8750000), wk = 0.0000000 k( 249) = ( 0.6250000 -0.8750000 -0.3750000), wk = 0.0156250 k( 250) = ( 1.1250000 -0.8750000 0.1250000), wk = 0.0000000 k( 251) = ( 0.8750000 0.6250000 -0.3750000), wk = 0.0156250 k( 252) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 253) = ( -0.8750000 0.6250000 0.3750000), wk = 0.0156250 k( 254) = ( -0.3750000 0.6250000 0.8750000), wk = 0.0000000 k( 255) = ( -0.5000000 -0.2500000 0.7500000), wk = 0.0156250 k( 256) = ( 0.0000000 -0.2500000 1.2500000), wk = 0.0000000 k( 257) = ( -0.7500000 -0.2500000 -0.5000000), wk = 0.0156250 k( 258) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0000000 k( 259) = ( -0.7500000 -0.2500000 0.5000000), wk = 0.0156250 k( 260) = ( -0.2500000 -0.2500000 1.0000000), wk = 0.0000000 k( 261) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0156250 k( 262) = ( 0.2500000 0.5000000 -0.2500000), wk = 0.0000000 k( 263) = ( 0.7500000 0.5000000 -0.2500000), wk = 0.0078125 k( 264) = ( 1.2500000 0.5000000 0.2500000), wk = 0.0000000 k( 265) = ( -0.7500000 0.5000000 0.2500000), wk = 0.0078125 k( 266) = ( -0.2500000 0.5000000 0.7500000), wk = 0.0000000 k( 267) = ( -0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 268) = ( -0.2500000 -0.2500000 1.5000000), wk = 0.0000000 k( 269) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0156250 k( 270) = ( 0.2500000 0.7500000 -0.5000000), wk = 0.0000000 k( 271) = ( -0.2500000 1.0000000 -0.7500000), wk = 0.0078125 k( 272) = ( 0.2500000 1.0000000 -0.2500000), wk = 0.0000000 k( 273) = ( 0.2500000 0.7500000 1.0000000), wk = 0.0156250 k( 274) = ( 0.7500000 0.7500000 1.5000000), wk = 0.0000000 k( 275) = ( -0.7500000 -1.0000000 0.2500000), wk = 0.0078125 k( 276) = ( -0.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 277) = ( 0.7500000 1.0000000 0.2500000), wk = 0.0078125 k( 278) = ( 1.2500000 1.0000000 0.7500000), wk = 0.0000000 k( 279) = ( 0.7500000 -1.0000000 -0.2500000), wk = 0.0078125 k( 280) = ( 1.2500000 -1.0000000 0.2500000), wk = 0.0000000 k( 281) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0156250 k( 282) = ( -0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 283) = ( -0.8750000 -0.1250000 -0.6250000), wk = 0.0156250 k( 284) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0000000 k( 285) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0156250 k( 286) = ( -0.3750000 -0.1250000 1.1250000), wk = 0.0000000 k( 287) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0156250 k( 288) = ( 0.3750000 0.6250000 -0.3750000), wk = 0.0000000 k( 289) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0156250 k( 290) = ( 0.3750000 0.8750000 -0.1250000), wk = 0.0000000 k( 291) = ( 0.1250000 0.6250000 0.8750000), wk = 0.0156250 k( 292) = ( 0.6250000 0.6250000 1.3750000), wk = 0.0000000 k( 293) = ( -0.6250000 -0.8750000 0.1250000), wk = 0.0156250 k( 294) = ( -0.1250000 -0.8750000 0.6250000), wk = 0.0000000 k( 295) = ( 0.6250000 0.8750000 0.1250000), wk = 0.0156250 k( 296) = ( 1.1250000 0.8750000 0.6250000), wk = 0.0000000 k( 297) = ( 0.6250000 -0.8750000 -0.1250000), wk = 0.0156250 k( 298) = ( 1.1250000 -0.8750000 0.3750000), wk = 0.0000000 k( 299) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0156250 k( 300) = ( 1.3750000 0.6250000 0.3750000), wk = 0.0000000 k( 301) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0156250 k( 302) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 k( 303) = ( -0.5000000 0.0000000 0.7500000), wk = 0.0078125 k( 304) = ( 0.0000000 0.0000000 1.2500000), wk = 0.0000000 k( 305) = ( -0.7500000 0.0000000 -0.5000000), wk = 0.0078125 k( 306) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 307) = ( -0.7500000 0.0000000 0.5000000), wk = 0.0078125 k( 308) = ( -0.2500000 0.0000000 1.0000000), wk = 0.0000000 k( 309) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0156250 k( 310) = ( 0.5000000 0.5000000 -0.2500000), wk = 0.0000000 k( 311) = ( 0.0000000 0.7500000 -0.5000000), wk = 0.0156250 k( 312) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0000000 k( 313) = ( 0.0000000 0.5000000 0.7500000), wk = 0.0156250 k( 314) = ( 0.5000000 0.5000000 1.2500000), wk = 0.0000000 k( 315) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0156250 k( 316) = ( 1.0000000 0.7500000 0.5000000), wk = 0.0000000 k( 317) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 318) = ( 0.7500000 -1.0000000 0.5000000), wk = 0.0000000 k( 319) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0156250 k( 320) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 321) = ( -1.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 322) = ( -0.5000000 0.0000000 0.7500000), wk = 0.0000000 k( 323) = ( -0.2500000 0.0000000 1.0000000), wk = 0.0078125 k( 324) = ( 0.2500000 0.0000000 1.5000000), wk = 0.0000000 k( 325) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0078125 k( 326) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 327) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 328) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 60.16 secs per-process dynamical memory: 7.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 64.92 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750 0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-0.5000 1.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.3750 1.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.2500 1.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.7500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.1250 1.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.2500 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.2500 1.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.1250 1.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.0000 1.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.0000 0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.2500 0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.3750 0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-0.5000 1.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.2500-0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.2500 0.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.2500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.3750 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.6250 1.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.2500 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.5000 1.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.5000 0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.5000 0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.1250 0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.3750-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.3750 0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 1.0000 0.0000 0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.6250 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.6250-0.1250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.1250-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.1250 0.3750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500 1.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.7500 1.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.1250 1.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.6250-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.6250 1.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.5000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 1.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 1.2500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.1250 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.8750-0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 1.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500 1.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.0000 0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.2500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.0000-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.3750 1.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.3750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750 1.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.6250 1.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.8750 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.8750 0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.8750-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750 0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-0.2500 1.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500-0.2500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.2500 0.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500-0.2500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.2500 1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.5000 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 0.5000 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.7500-0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 1.0000-0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 0.7500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.7500 1.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500 1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-1.0000-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-1.0000 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 1.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.1250-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.8750-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250 1.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 1.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250-0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.8750 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250 0.8750 0.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.8750 0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.6250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.6250 0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.0000 1.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.7500 0.0000-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.7500-0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.5000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000 1.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.7500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500-1.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-1.0000 0.0000 0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000 1.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500 0.0000 1.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.0000-1.0000 0.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -A_1 D_1 S_1 To be done PHONON : 1m 6.32s CPU time, 1m14.80s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 66.8 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-06 iter # 2 total cpu time : 67.3 secs av.it.: 5.4 thresh= 0.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-07 iter # 3 total cpu time : 67.7 secs av.it.: 5.0 thresh= 0.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-09 iter # 4 total cpu time : 68.1 secs av.it.: 5.1 thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 68.8 secs av.it.: 3.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-05 iter # 2 total cpu time : 69.3 secs av.it.: 5.5 thresh= 0.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.391E-06 iter # 3 total cpu time : 69.8 secs av.it.: 5.4 thresh= 0.625E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.302E-08 iter # 4 total cpu time : 70.2 secs av.it.: 5.2 thresh= 0.549E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 70.9 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.647E-03 iter # 2 total cpu time : 71.4 secs av.it.: 5.0 thresh= 0.254E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-02 iter # 3 total cpu time : 71.8 secs av.it.: 4.1 thresh= 0.469E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-07 iter # 4 total cpu time : 72.3 secs av.it.: 6.1 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-08 iter # 5 total cpu time : 72.7 secs av.it.: 5.4 thresh= 0.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.740E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 -0.500000000 -0.500000000 0.000000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 0.000000000 -0.500000000 -0.500000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 4.869309 [THz] = 162.423750 [cm-1] omega( 2) = 6.532230 [THz] = 217.893196 [cm-1] omega( 3) = 8.528767 [THz] = 284.490927 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 162.4 [cm-1] --> B_2 D_4 S_4 omega( 2 - 2) = 217.9 [cm-1] --> B_1 D_3 S_3 omega( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0232 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3190 gamma= 122.65 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0650 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8785 gamma= 114.83 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1116 gamma= 9.65 GHz lambda( 3)= 0.5473 gamma= 80.72 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0427 gamma= 2.18 GHz lambda( 2)= 0.1250 gamma= 11.46 GHz lambda( 3)= 0.3880 gamma= 60.64 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0366 gamma= 1.93 GHz lambda( 2)= 0.1242 gamma= 11.79 GHz lambda( 3)= 0.3070 gamma= 49.68 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0339 gamma= 1.84 GHz lambda( 2)= 0.1231 gamma= 12.02 GHz lambda( 3)= 0.2649 gamma= 44.09 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0331 gamma= 1.84 GHz lambda( 2)= 0.1241 gamma= 12.41 GHz lambda( 3)= 0.2428 gamma= 41.40 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0331 gamma= 1.88 GHz lambda( 2)= 0.1260 gamma= 12.88 GHz lambda( 3)= 0.2304 gamma= 40.14 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0335 gamma= 1.94 GHz lambda( 2)= 0.1280 gamma= 13.32 GHz lambda( 3)= 0.2228 gamma= 39.50 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0341 gamma= 2.00 GHz lambda( 2)= 0.1297 gamma= 13.68 GHz lambda( 3)= 0.2174 gamma= 39.10 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 -0.500000000 -0.500000000 0.000000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 0.000000000 -0.500000000 -0.500000000 12 0.000000000 -0.500000000 0.500000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.1250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 6) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 8) = ( -0.3750000 -0.6250000 -0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 12) = ( 0.0000000 -0.7500000 0.0000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 14) = ( -0.1250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 16) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0312500 k( 18) = ( 0.6250000 -1.3750000 0.6250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0312500 k( 20) = ( 0.5000000 -1.2500000 0.5000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( 0.3750000 -1.1250000 0.3750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 24) = ( 0.2500000 -1.0000000 0.2500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0078125 k( 26) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500 k( 28) = ( -0.1250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500 k( 30) = ( 0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0312500 k( 32) = ( 0.6250000 -1.1250000 0.6250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 34) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0078125 k( 36) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0312500 k( 38) = ( 0.8750000 -1.1250000 0.8750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 k( 40) = ( 0.7500000 -1.0000000 0.7500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0312500 k( 44) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0625000 k( 46) = ( 0.6250000 -1.3750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0625000 k( 48) = ( 0.5000000 -1.2500000 0.7500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0312500 k( 50) = ( 0.7500000 -1.2500000 1.0000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -1.1250000 0.8750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0312500 k( 54) = ( 0.5000000 -1.0000000 0.7500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0156250 k( 56) = ( -0.2500000 -2.0000000 0.0000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0156250 k( 58) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000 k( 59) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k( 60) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0625000 k( 62) = ( 0.3750000 -1.1250000 -0.1250000), wk = 0.0000000 k( 63) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0625000 k( 64) = ( 0.5000000 -1.2500000 -0.2500000), wk = 0.0000000 k( 65) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0625000 k( 66) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 67) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0625000 k( 68) = ( -0.2500000 -0.5000000 0.5000000), wk = 0.0000000 k( 69) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 70) = ( -0.1250000 -0.6250000 0.3750000), wk = 0.0000000 k( 71) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 72) = ( 0.0000000 -0.7500000 0.2500000), wk = 0.0000000 k( 73) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 74) = ( 0.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 75) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 77) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0625000 k( 78) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 79) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 80) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 81) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500 k( 82) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 83) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0156250 k( 84) = ( 0.7500000 -1.0000000 0.0000000), wk = 0.0000000 k( 85) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0625000 k( 86) = ( -0.1250000 -0.1250000 0.8750000), wk = 0.0000000 k( 87) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0312500 k( 88) = ( 0.0000000 -0.2500000 0.7500000), wk = 0.0000000 k( 89) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 90) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000 k( 91) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0312500 k( 92) = ( 0.5000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 93) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k( 94) = ( 0.5000000 -1.2500000 0.0000000), wk = 0.0000000 k( 95) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0625000 k( 96) = ( -0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 97) = ( -0.3750000 0.6250000 -0.8750000), wk = 0.0625000 k( 98) = ( -0.3750000 -0.3750000 -0.8750000), wk = 0.0000000 k( 99) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 100) = ( -0.2500000 -0.5000000 -0.7500000), wk = 0.0000000 k( 101) = ( -0.2500000 1.0000000 0.7500000), wk = 0.0312500 k( 102) = ( -0.2500000 0.0000000 0.7500000), wk = 0.0000000 k( 103) = ( -0.2500000 0.7500000 -1.0000000), wk = 0.0312500 k( 104) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000 k( 105) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 106) = ( -0.1250000 -0.1250000 0.6250000), wk = 0.0000000 k( 107) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0625000 k( 108) = ( -0.1250000 -0.3750000 -0.8750000), wk = 0.0000000 k( 109) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500 k( 110) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0000000 k( 111) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0312500 k( 112) = ( 0.0000000 -0.5000000 -0.7500000), wk = 0.0000000 k( 113) = ( -1.0000000 0.0000000 -0.2500000), wk = 0.0156250 k( 114) = ( -1.0000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 115) = ( -1.0000000 -0.2500000 0.0000000), wk = 0.0156250 k( 116) = ( -1.0000000 -1.2500000 0.0000000), wk = 0.0000000 k( 117) = ( -1.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 118) = ( -1.0000000 -1.5000000 0.0000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 75.40 secs per-process dynamical memory: 7.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 9.8 total cpu time spent up to now is 77.06 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250-0.8750-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750-0.6250-0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000-1.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000-0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-1.3750 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-1.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-1.1250 0.3750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500-1.0000 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-1.2500 0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-1.1250 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000-1.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-1.1250 0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-1.0000 0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-2.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-1.3750 0.8750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-1.2500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-1.2500 1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-1.0000 0.7500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-2.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-2.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-1.1250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-1.2500-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-0.6250 0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.7500 0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-1.1250-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000 0.0000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.0000-0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.2500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.3750 0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.8750 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.5000-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.7500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500-1.0000 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.2500 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.5000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.0000-0.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.2500 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-1.5000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 1m18.06s CPU time, 1m27.34s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 78.3 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.683E-04 iter # 2 total cpu time : 78.4 secs av.it.: 5.1 thresh= 0.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-04 iter # 3 total cpu time : 78.6 secs av.it.: 4.9 thresh= 0.508E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 iter # 4 total cpu time : 78.8 secs av.it.: 5.2 thresh= 0.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 79.2 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-06 iter # 2 total cpu time : 79.5 secs av.it.: 6.1 thresh= 0.564E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.450E-08 iter # 3 total cpu time : 79.9 secs av.it.: 5.7 thresh= 0.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E-09 iter # 4 total cpu time : 80.2 secs av.it.: 5.4 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.051711 [THz] = 201.864706 [cm-1] omega( 2) = 6.051711 [THz] = 201.864706 [cm-1] omega( 3) = 9.997301 [THz] = 333.476273 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0244 gamma= 1.14 GHz lambda( 2)= 0.0244 gamma= 1.14 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.1836 gamma= 12.08 GHz lambda( 2)= 0.1853 gamma= 12.20 GHz lambda( 3)= 0.0892 gamma= 16.03 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.1680 gamma= 12.47 GHz lambda( 2)= 0.1785 gamma= 13.26 GHz lambda( 3)= 0.1833 gamma= 37.15 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1442 gamma= 11.34 GHz lambda( 2)= 0.1607 gamma= 12.64 GHz lambda( 3)= 0.1975 gamma= 42.41 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1309 gamma= 10.66 GHz lambda( 2)= 0.1491 gamma= 12.15 GHz lambda( 3)= 0.1815 gamma= 40.37 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1226 gamma= 10.27 GHz lambda( 2)= 0.1405 gamma= 11.77 GHz lambda( 3)= 0.1628 gamma= 37.22 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1167 gamma= 10.02 GHz lambda( 2)= 0.1335 gamma= 11.46 GHz lambda( 3)= 0.1500 gamma= 35.14 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1122 gamma= 9.84 GHz lambda( 2)= 0.1281 gamma= 11.23 GHz lambda( 3)= 0.1433 gamma= 34.29 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1091 gamma= 9.74 GHz lambda( 2)= 0.1241 gamma= 11.08 GHz lambda( 3)= 0.1405 gamma= 34.24 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1070 gamma= 9.69 GHz lambda( 2)= 0.1213 gamma= 10.99 GHz lambda( 3)= 0.1399 gamma= 34.56 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.6250000 -0.8750000 -0.1250000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 6) = ( -0.7500000 -0.7500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 8) = ( -0.8750000 -0.6250000 -0.3750000), wk = 0.0000000 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 -1.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 12) = ( -0.5000000 -0.7500000 0.0000000), wk = 0.0000000 k( 13) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 14) = ( -0.6250000 -0.6250000 -0.1250000), wk = 0.0000000 k( 15) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 16) = ( -0.7500000 -0.5000000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0312500 k( 18) = ( 0.1250000 -1.3750000 0.6250000), wk = 0.0000000 k( 19) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0312500 k( 20) = ( 0.0000000 -1.2500000 0.5000000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( -0.1250000 -1.1250000 0.3750000), wk = 0.0000000 k( 23) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k( 24) = ( -0.2500000 -1.0000000 0.2500000), wk = 0.0000000 k( 25) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 27) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0312500 k( 28) = ( -0.6250000 -0.3750000 -0.1250000), wk = 0.0000000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0312500 k( 30) = ( 0.2500000 -1.2500000 0.7500000), wk = 0.0000000 k( 31) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0312500 k( 32) = ( 0.1250000 -1.1250000 0.6250000), wk = 0.0000000 k( 33) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 34) = ( 0.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 35) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0156250 k( 36) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0000000 k( 37) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0312500 k( 38) = ( 0.3750000 -1.1250000 0.8750000), wk = 0.0000000 k( 39) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0156250 k( 40) = ( 0.2500000 -1.0000000 0.7500000), wk = 0.0000000 k( 41) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0078125 k( 42) = ( -0.5000000 -2.0000000 0.0000000), wk = 0.0000000 k( 43) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k( 44) = ( -0.7500000 -0.5000000 0.0000000), wk = 0.0000000 k( 45) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0312500 k( 46) = ( 0.1250000 -1.3750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0156250 k( 48) = ( 0.0000000 -1.2500000 0.7500000), wk = 0.0000000 k( 49) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0156250 k( 50) = ( 0.2500000 -1.2500000 1.0000000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 52) = ( 0.1250000 -1.1250000 0.8750000), wk = 0.0000000 k( 53) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0156250 k( 54) = ( 0.0000000 -1.0000000 0.7500000), wk = 0.0000000 k( 55) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0078125 k( 56) = ( -0.7500000 -2.0000000 0.0000000), wk = 0.0000000 k( 57) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0039062 k( 58) = ( -1.0000000 -2.0000000 0.0000000), wk = 0.0000000 k( 59) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0078125 k( 60) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0000000 k( 61) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0312500 k( 62) = ( -0.3750000 -1.3750000 0.1250000), wk = 0.0000000 k( 63) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0312500 k( 64) = ( -0.1250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 65) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 66) = ( -0.2500000 -1.5000000 0.2500000), wk = 0.0000000 k( 67) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 68) = ( 0.0000000 -1.2500000 -0.2500000), wk = 0.0000000 k( 69) = ( -0.6250000 0.3750000 -0.6250000), wk = 0.0312500 k( 70) = ( -1.1250000 -0.6250000 -0.6250000), wk = 0.0000000 k( 71) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0312500 k( 72) = ( -0.8750000 -0.3750000 0.6250000), wk = 0.0000000 k( 73) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 74) = ( -1.0000000 -0.7500000 -0.5000000), wk = 0.0000000 k( 75) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0312500 k( 76) = ( -0.7500000 -0.5000000 0.5000000), wk = 0.0000000 k( 77) = ( -0.3750000 0.1250000 -0.3750000), wk = 0.0312500 k( 78) = ( -0.8750000 -0.8750000 -0.3750000), wk = 0.0000000 k( 79) = ( -0.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 80) = ( -0.6250000 -0.6250000 0.3750000), wk = 0.0000000 k( 81) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k( 82) = ( -0.7500000 -1.0000000 -0.2500000), wk = 0.0000000 k( 83) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k( 84) = ( -0.5000000 -0.7500000 0.2500000), wk = 0.0000000 k( 85) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0078125 k( 86) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000 k( 87) = ( 0.1250000 -0.6250000 0.1250000), wk = 0.0312500 k( 88) = ( -0.3750000 -1.6250000 0.1250000), wk = 0.0000000 k( 89) = ( 0.6250000 -0.1250000 -0.1250000), wk = 0.0312500 k( 90) = ( 0.1250000 -1.1250000 -0.1250000), wk = 0.0000000 k( 91) = ( -0.7500000 0.2500000 -0.7500000), wk = 0.0312500 k( 92) = ( -1.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 93) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0312500 k( 94) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 95) = ( -0.6250000 0.1250000 -0.6250000), wk = 0.0312500 k( 96) = ( -1.1250000 -0.8750000 -0.6250000), wk = 0.0000000 k( 97) = ( -0.1250000 0.6250000 0.6250000), wk = 0.0312500 k( 98) = ( -0.6250000 -0.3750000 0.6250000), wk = 0.0000000 k( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 100) = ( -1.0000000 -1.0000000 -0.5000000), wk = 0.0000000 k( 101) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250 k( 102) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 103) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0078125 k( 104) = ( 0.2500000 -1.0000000 0.0000000), wk = 0.0000000 k( 105) = ( -0.8750000 0.1250000 -0.8750000), wk = 0.0312500 k( 106) = ( -1.3750000 -0.8750000 -0.8750000), wk = 0.0000000 k( 107) = ( -0.1250000 0.8750000 0.8750000), wk = 0.0312500 k( 108) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 109) = ( -0.7500000 0.0000000 -0.7500000), wk = 0.0156250 k( 110) = ( -1.2500000 -1.0000000 -0.7500000), wk = 0.0000000 k( 111) = ( 0.0000000 0.7500000 0.7500000), wk = 0.0156250 k( 112) = ( -0.5000000 -0.2500000 0.7500000), wk = 0.0000000 k( 113) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 114) = ( -1.5000000 -1.0000000 0.0000000), wk = 0.0000000 k( 115) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 116) = ( -0.2500000 -1.5000000 0.0000000), wk = 0.0000000 k( 117) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0312500 k( 118) = ( -0.5000000 -1.5000000 -0.2500000), wk = 0.0000000 k( 119) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k( 120) = ( 0.0000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 121) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k( 122) = ( -1.0000000 -1.0000000 0.2500000), wk = 0.0000000 k( 123) = ( -0.6250000 0.3750000 -0.8750000), wk = 0.0312500 k( 124) = ( -1.1250000 -0.6250000 -0.8750000), wk = 0.0000000 k( 125) = ( 0.8750000 0.3750000 0.6250000), wk = 0.0312500 k( 126) = ( 0.3750000 -0.6250000 0.6250000), wk = 0.0000000 k( 127) = ( -0.8750000 0.3750000 0.6250000), wk = 0.0312500 k( 128) = ( -1.3750000 -0.6250000 0.6250000), wk = 0.0000000 k( 129) = ( -0.3750000 0.8750000 0.6250000), wk = 0.0312500 k( 130) = ( -0.8750000 -0.1250000 0.6250000), wk = 0.0000000 k( 131) = ( 0.3750000 0.8750000 -0.6250000), wk = 0.0312500 k( 132) = ( -0.1250000 -0.1250000 -0.6250000), wk = 0.0000000 k( 133) = ( -0.5000000 0.2500000 -0.7500000), wk = 0.0156250 k( 134) = ( -1.0000000 -0.7500000 -0.7500000), wk = 0.0000000 k( 135) = ( 0.7500000 0.2500000 0.5000000), wk = 0.0312500 k( 136) = ( 0.2500000 -0.7500000 0.5000000), wk = 0.0000000 k( 137) = ( -0.7500000 0.2500000 0.5000000), wk = 0.0312500 k( 138) = ( -1.2500000 -0.7500000 0.5000000), wk = 0.0000000 k( 139) = ( -0.7500000 0.2500000 -1.0000000), wk = 0.0156250 k( 140) = ( -1.2500000 -0.7500000 -1.0000000), wk = 0.0000000 k( 141) = ( 1.0000000 0.2500000 0.7500000), wk = 0.0312500 k( 142) = ( 0.5000000 -0.7500000 0.7500000), wk = 0.0000000 k( 143) = ( -0.2500000 1.0000000 0.7500000), wk = 0.0156250 k( 144) = ( -0.7500000 0.0000000 0.7500000), wk = 0.0000000 k( 145) = ( 0.2500000 1.0000000 -0.7500000), wk = 0.0156250 k( 146) = ( -0.2500000 0.0000000 -0.7500000), wk = 0.0000000 k( 147) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0312500 k( 148) = ( -1.1250000 -0.8750000 -0.8750000), wk = 0.0000000 k( 149) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 150) = ( 0.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 151) = ( -0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 152) = ( -1.3750000 -0.8750000 0.6250000), wk = 0.0000000 k( 153) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 154) = ( -0.6250000 -0.1250000 0.6250000), wk = 0.0000000 k( 155) = ( 0.1250000 0.8750000 -0.6250000), wk = 0.0312500 k( 156) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0000000 k( 157) = ( -0.5000000 0.0000000 -0.7500000), wk = 0.0156250 k( 158) = ( -1.0000000 -1.0000000 -0.7500000), wk = 0.0000000 k( 159) = ( 0.7500000 0.0000000 0.5000000), wk = 0.0156250 k( 160) = ( 0.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 161) = ( -0.7500000 0.0000000 0.5000000), wk = 0.0156250 k( 162) = ( -1.2500000 -1.0000000 0.5000000), wk = 0.0000000 k( 163) = ( 0.0000000 0.7500000 0.5000000), wk = 0.0312500 k( 164) = ( -0.5000000 -0.2500000 0.5000000), wk = 0.0000000 k( 165) = ( 0.2500000 1.0000000 0.0000000), wk = 0.0078125 k( 166) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0000000 k( 167) = ( 0.0000000 1.0000000 -0.2500000), wk = 0.0156250 k( 168) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0000000 k( 169) = ( -1.0000000 0.0000000 -0.2500000), wk = 0.0156250 k( 170) = ( -1.5000000 -1.0000000 -0.2500000), wk = 0.0000000 k( 171) = ( 0.5000000 1.0000000 0.0000000), wk = 0.0039062 k( 172) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 173) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0156250 k( 174) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_phal.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 82.84 secs per-process dynamical memory: 7.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 85.34 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.8750-0.1250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500-0.7500-0.2500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.8750-0.6250-0.3750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-1.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-0.7500 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.6250-0.1250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000-0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-1.3750 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.2500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-1.1250 0.3750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500-1.0000 0.2500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.5000-0.5000 0.0000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.3750-0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500-1.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-1.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-1.0000 0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-0.2500 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750-1.1250 0.8750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500-1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000-2.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-0.5000 0.0000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.3750 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-1.2500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-1.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-1.0000 0.7500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-2.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-2.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.1250-0.3750 0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-1.3750 0.1250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-1.1250-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500-0.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.5000 0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.2500-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.3750-0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-1.1250-0.6250-0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750-0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-1.0000-0.7500-0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.5000 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.3750 0.1250-0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.8750-0.3750 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.3750 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.6250 0.3750 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.0000-0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500-1.0000-0.2500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000-0.7500 0.2500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.0000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.1250-0.6250 0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-1.6250 0.1250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-1.1250-0.1250 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.7500 0.2500-0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.2500-0.7500-0.7500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-1.1250-0.8750-0.6250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.6250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-1.0000-1.0000-0.5000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500 0.0000 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.8750 0.1250-0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.3750-0.8750-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.0000-0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.2500-1.0000-0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.5000-0.2500 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-1.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-1.0000 0.2500 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.6250 0.3750-0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250-0.6250-0.8750 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.6250 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.3750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.3750-0.6250 0.6250 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.1250-0.6250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000 0.2500-0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000-0.7500-0.7500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.2500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.7500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.2500 0.5000 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.2500-0.7500 0.5000 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.2500-1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.2500-0.7500-1.0000 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000 0.2500 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.7500 0.7500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000 0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 1.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000-0.7500 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.1250-0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250-0.8750-0.8750 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750 0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.8750 0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 0.1250 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.3750-0.8750 0.6250 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750-0.6250 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.6250 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.0000-0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000-1.0000-0.7500 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.2500-1.0000 0.5000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500 0.5000 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.0000 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 1.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000-0.2500 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000-0.2500 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.5000-1.0000-0.2500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 1.0000-0.5000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000 0.0000-0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 gaussian broad. (Ry)= 0.0500 ngauss = 1 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 2 modes -E X_5 W_3 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done PHONON : 1m26.44s CPU time, 1m35.97s wall time Alpha used in Ewald sum = 0.7000 Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 87.0 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.523E-05 iter # 2 total cpu time : 87.5 secs av.it.: 6.2 thresh= 0.229E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-05 iter # 3 total cpu time : 88.1 secs av.it.: 6.0 thresh= 0.101E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-08 iter # 4 total cpu time : 88.6 secs av.it.: 5.9 thresh= 0.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.492E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 89.1 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.928E-05 iter # 2 total cpu time : 89.3 secs av.it.: 5.7 thresh= 0.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-05 iter # 3 total cpu time : 89.6 secs av.it.: 5.5 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-08 iter # 4 total cpu time : 89.8 secs av.it.: 5.4 thresh= 0.615E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.654E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.511902 [THz] = 217.215103 [cm-1] omega( 2) = 7.822997 [THz] = 260.948820 [cm-1] omega( 3) = 7.822997 [THz] = 260.948820 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 omega( 2 - 3) = 260.9 [cm-1] --> E X_5 W_3 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0330 gamma= 2.52 GHz lambda( 2)= 0.0604 gamma= 6.65 GHz lambda( 3)= 0.0631 gamma= 6.94 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0683 gamma= 5.87 GHz lambda( 2)= 0.1030 gamma= 12.78 GHz lambda( 3)= 0.1070 gamma= 13.28 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0737 gamma= 6.71 GHz lambda( 2)= 0.1098 gamma= 14.44 GHz lambda( 3)= 0.1127 gamma= 14.82 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0715 gamma= 6.75 GHz lambda( 2)= 0.1119 gamma= 15.24 GHz lambda( 3)= 0.1134 gamma= 15.44 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0693 gamma= 6.73 GHz lambda( 2)= 0.1164 gamma= 16.30 GHz lambda( 3)= 0.1169 gamma= 16.38 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0686 gamma= 6.82 GHz lambda( 2)= 0.1236 gamma= 17.74 GHz lambda( 3)= 0.1235 gamma= 17.73 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0694 gamma= 7.05 GHz lambda( 2)= 0.1326 gamma= 19.43 GHz lambda( 3)= 0.1321 gamma= 19.36 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0713 gamma= 7.37 GHz lambda( 2)= 0.1419 gamma= 21.17 GHz lambda( 3)= 0.1412 gamma= 21.07 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0736 gamma= 7.72 GHz lambda( 2)= 0.1503 gamma= 22.75 GHz lambda( 3)= 0.1495 gamma= 22.63 GHz Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 PWSCF : 92.40s CPU init_run : 0.20s CPU ( 7 calls, 0.028 s avg) electrons : 25.50s CPU ( 7 calls, 3.642 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.01s CPU ( 7 calls, 0.002 s avg) Called by electrons: c_bands : 25.43s CPU ( 7 calls, 3.633 s avg) v_of_rho : 0.00s CPU ( 8 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.72s CPU ( 18440 calls, 0.000 s avg) cegterg : 21.99s CPU ( 1766 calls, 0.012 s avg) Called by *egterg: h_psi : 18.21s CPU ( 21748 calls, 0.001 s avg) g_psi : 0.50s CPU ( 18216 calls, 0.000 s avg) cdiaghg : 4.56s CPU ( 19982 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.39s CPU ( 90466 calls, 0.000 s avg) General routines calbec : 0.90s CPU ( 179277 calls, 0.000 s avg) cft3s : 45.23s CPU ( 586331 calls, 0.000 s avg) davcio : 0.21s CPU ( 68961 calls, 0.000 s avg) Parallel routines PHONON : 1m33.08s CPU time, 1m42.81s wall time INITIALIZATION: phq_setup : 0.05s CPU ( 8 calls, 0.006 s avg) phq_init : 0.15s CPU ( 8 calls, 0.019 s avg) phq_init : 0.15s CPU ( 8 calls, 0.019 s avg) init_vloc : 0.00s CPU ( 8 calls, 0.000 s avg) init_us_1 : 0.05s CPU ( 8 calls, 0.006 s avg) DYNAMICAL MATRIX: dynmat0 : 0.14s CPU ( 8 calls, 0.018 s avg) phqscf : 37.44s CPU ( 8 calls, 4.680 s avg) dynmatrix : 0.00s CPU ( 8 calls, 0.000 s avg) phqscf : 37.44s CPU ( 8 calls, 4.680 s avg) solve_linter : 37.08s CPU ( 17 calls, 2.181 s avg) drhodv : 0.29s CPU ( 17 calls, 0.017 s avg) dynmat0 : 0.14s CPU ( 8 calls, 0.018 s avg) dynmat_us : 0.13s CPU ( 8 calls, 0.017 s avg) d2ionq : 0.00s CPU ( 8 calls, 0.000 s avg) dynmat_us : 0.13s CPU ( 8 calls, 0.017 s avg) phqscf : 37.44s CPU ( 8 calls, 4.680 s avg) solve_linter : 37.08s CPU ( 17 calls, 2.181 s avg) solve_linter : 37.08s CPU ( 17 calls, 2.181 s avg) dvqpsi_us : 3.26s CPU ( 2736 calls, 0.001 s avg) ortho : 0.23s CPU ( 12040 calls, 0.000 s avg) cgsolve : 22.71s CPU ( 12040 calls, 0.002 s avg) incdrhoscf : 3.58s CPU ( 12040 calls, 0.000 s avg) vpsifft : 3.02s CPU ( 9304 calls, 0.000 s avg) dv_of_drho : 0.04s CPU ( 98 calls, 0.000 s avg) mix_pot : 0.02s CPU ( 74 calls, 0.000 s avg) ef_shift : 0.00s CPU ( 4 calls, 0.001 s avg) localdos : 0.01s CPU psymdvscf : 0.17s CPU ( 74 calls, 0.002 s avg) dvqpsi_us : 3.26s CPU ( 2736 calls, 0.001 s avg) dvqpsi_us_on : 0.12s CPU ( 2736 calls, 0.000 s avg) cgsolve : 22.71s CPU ( 12040 calls, 0.002 s avg) ch_psi : 22.32s CPU ( 68718 calls, 0.000 s avg) ch_psi : 22.32s CPU ( 68718 calls, 0.000 s avg) h_psiq : 21.29s CPU ( 68718 calls, 0.000 s avg) last : 0.74s CPU ( 68718 calls, 0.000 s avg) h_psiq : 21.29s CPU ( 68718 calls, 0.000 s avg) firstfft : 8.72s CPU ( 117070 calls, 0.000 s avg) secondfft : 10.49s CPU ( 117070 calls, 0.000 s avg) add_vuspsi : 0.39s CPU ( 90466 calls, 0.000 s avg) incdrhoscf : 3.58s CPU ( 12040 calls, 0.000 s avg) General routines calbec : 0.90s CPU ( 179277 calls, 0.000 s avg) cft3s : 45.23s CPU ( 586331 calls, 0.000 s avg) davcio : 0.21s CPU ( 68961 calls, 0.000 s avg) write_rec : 0.34s CPU ( 91 calls, 0.004 s avg) PHonon/examples/example03/reference/lambda0000644000175000017500000000115312341332531017051 0ustar mbamba Electron-phonon coupling constant, lambda Broadening 0.0050 lambda 0.2057 dos_el 1.3387 Broadening 0.0100 lambda 0.3844 dos_el 1.8818 Broadening 0.0150 lambda 0.3957 dos_el 2.1232 Broadening 0.0200 lambda 0.3742 dos_el 2.2498 Broadening 0.0250 lambda 0.3545 dos_el 2.3298 Broadening 0.0300 lambda 0.3445 dos_el 2.3960 Broadening 0.0350 lambda 0.3422 dos_el 2.4552 Broadening 0.0400 lambda 0.3442 dos_el 2.5079 Broadening 0.0450 lambda 0.3476 dos_el 2.5530 Broadening 0.0500 lambda 0.3510 dos_el 2.5896 PHonon/examples/example03/reference/al.scf.fit.out0000644000175000017500000010615712341332531020400 0ustar mbamba Program PWSCF v.4.1a starts ... Today is 10Jul2009 at 18:45:12 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 229 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 145 gaussian broad. (Ry)= 0.0500 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0004883 k( 2) = ( -0.0625000 0.0625000 -0.0625000), wk = 0.0039062 k( 3) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0039062 k( 4) = ( -0.1875000 0.1875000 -0.1875000), wk = 0.0039062 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0039062 k( 6) = ( -0.3125000 0.3125000 -0.3125000), wk = 0.0039062 k( 7) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0039062 k( 8) = ( -0.4375000 0.4375000 -0.4375000), wk = 0.0039062 k( 9) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0019531 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0029297 k( 11) = ( -0.0625000 0.1875000 -0.0625000), wk = 0.0117188 k( 12) = ( -0.1250000 0.2500000 -0.1250000), wk = 0.0117188 k( 13) = ( -0.1875000 0.3125000 -0.1875000), wk = 0.0117188 k( 14) = ( -0.2500000 0.3750000 -0.2500000), wk = 0.0117188 k( 15) = ( -0.3125000 0.4375000 -0.3125000), wk = 0.0117188 k( 16) = ( -0.3750000 0.5000000 -0.3750000), wk = 0.0117188 k( 17) = ( 0.5625000 -0.4375000 0.5625000), wk = 0.0117188 k( 18) = ( 0.5000000 -0.3750000 0.5000000), wk = 0.0117188 k( 19) = ( 0.4375000 -0.3125000 0.4375000), wk = 0.0117188 k( 20) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0117188 k( 21) = ( 0.3125000 -0.1875000 0.3125000), wk = 0.0117188 k( 22) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0117188 k( 23) = ( 0.1875000 -0.0625000 0.1875000), wk = 0.0117188 k( 24) = ( 0.1250000 0.0000000 0.1250000), wk = 0.0058594 k( 25) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0029297 k( 26) = ( -0.0625000 0.3125000 -0.0625000), wk = 0.0117188 k( 27) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0117188 k( 28) = ( -0.1875000 0.4375000 -0.1875000), wk = 0.0117188 k( 29) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0117188 k( 30) = ( -0.3125000 0.5625000 -0.3125000), wk = 0.0117188 k( 31) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0117188 k( 32) = ( 0.5625000 -0.3125000 0.5625000), wk = 0.0117188 k( 33) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0117188 k( 34) = ( 0.4375000 -0.1875000 0.4375000), wk = 0.0117188 k( 35) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0117188 k( 36) = ( 0.3125000 -0.0625000 0.3125000), wk = 0.0117188 k( 37) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0058594 k( 38) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0029297 k( 39) = ( -0.0625000 0.4375000 -0.0625000), wk = 0.0117188 k( 40) = ( -0.1250000 0.5000000 -0.1250000), wk = 0.0117188 k( 41) = ( -0.1875000 0.5625000 -0.1875000), wk = 0.0117188 k( 42) = ( -0.2500000 0.6250000 -0.2500000), wk = 0.0117188 k( 43) = ( 0.6875000 -0.3125000 0.6875000), wk = 0.0117188 k( 44) = ( 0.6250000 -0.2500000 0.6250000), wk = 0.0117188 k( 45) = ( 0.5625000 -0.1875000 0.5625000), wk = 0.0117188 k( 46) = ( 0.5000000 -0.1250000 0.5000000), wk = 0.0117188 k( 47) = ( 0.4375000 -0.0625000 0.4375000), wk = 0.0117188 k( 48) = ( 0.3750000 0.0000000 0.3750000), wk = 0.0058594 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029297 k( 50) = ( -0.0625000 0.5625000 -0.0625000), wk = 0.0117188 k( 51) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0117188 k( 52) = ( -0.1875000 0.6875000 -0.1875000), wk = 0.0117188 k( 53) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0117188 k( 54) = ( 0.6875000 -0.1875000 0.6875000), wk = 0.0117188 k( 55) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0117188 k( 56) = ( 0.5625000 -0.0625000 0.5625000), wk = 0.0117188 k( 57) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0058594 k( 58) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0029297 k( 59) = ( -0.0625000 0.6875000 -0.0625000), wk = 0.0117188 k( 60) = ( -0.1250000 0.7500000 -0.1250000), wk = 0.0117188 k( 61) = ( 0.8125000 -0.1875000 0.8125000), wk = 0.0117188 k( 62) = ( 0.7500000 -0.1250000 0.7500000), wk = 0.0117188 k( 63) = ( 0.6875000 -0.0625000 0.6875000), wk = 0.0117188 k( 64) = ( 0.6250000 0.0000000 0.6250000), wk = 0.0058594 k( 65) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0029297 k( 66) = ( -0.0625000 0.8125000 -0.0625000), wk = 0.0117188 k( 67) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0117188 k( 68) = ( 0.8125000 -0.0625000 0.8125000), wk = 0.0117188 k( 69) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0058594 k( 70) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0029297 k( 71) = ( 0.9375000 -0.0625000 0.9375000), wk = 0.0117188 k( 72) = ( 0.8750000 0.0000000 0.8750000), wk = 0.0058594 k( 73) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0014648 k( 74) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0117188 k( 75) = ( -0.1875000 0.3125000 -0.0625000), wk = 0.0234375 k( 76) = ( -0.2500000 0.3750000 -0.1250000), wk = 0.0234375 k( 77) = ( -0.3125000 0.4375000 -0.1875000), wk = 0.0234375 k( 78) = ( -0.3750000 0.5000000 -0.2500000), wk = 0.0234375 k( 79) = ( 0.5625000 -0.4375000 0.6875000), wk = 0.0234375 k( 80) = ( 0.5000000 -0.3750000 0.6250000), wk = 0.0117188 k( 81) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0117188 k( 82) = ( -0.1875000 0.4375000 -0.0625000), wk = 0.0234375 k( 83) = ( -0.2500000 0.5000000 -0.1250000), wk = 0.0234375 k( 84) = ( -0.3125000 0.5625000 -0.1875000), wk = 0.0234375 k( 85) = ( 0.6250000 -0.3750000 0.7500000), wk = 0.0234375 k( 86) = ( 0.5625000 -0.3125000 0.6875000), wk = 0.0234375 k( 87) = ( 0.5000000 -0.2500000 0.6250000), wk = 0.0234375 k( 88) = ( 0.4375000 -0.1875000 0.5625000), wk = 0.0234375 k( 89) = ( 0.3750000 -0.1250000 0.5000000), wk = 0.0234375 k( 90) = ( 0.3125000 -0.0625000 0.4375000), wk = 0.0234375 k( 91) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0117188 k( 92) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0117188 k( 93) = ( -0.1875000 0.5625000 -0.0625000), wk = 0.0234375 k( 94) = ( -0.2500000 0.6250000 -0.1250000), wk = 0.0234375 k( 95) = ( 0.6875000 -0.3125000 0.8125000), wk = 0.0234375 k( 96) = ( 0.6250000 -0.2500000 0.7500000), wk = 0.0234375 k( 97) = ( 0.5625000 -0.1875000 0.6875000), wk = 0.0234375 k( 98) = ( 0.5000000 -0.1250000 0.6250000), wk = 0.0234375 k( 99) = ( 0.4375000 -0.0625000 0.5625000), wk = 0.0234375 k( 100) = ( 0.3750000 0.0000000 0.5000000), wk = 0.0117188 k( 101) = ( -0.1250000 0.6250000 0.0000000), wk = 0.0117188 k( 102) = ( -0.1875000 0.6875000 -0.0625000), wk = 0.0234375 k( 103) = ( 0.7500000 -0.2500000 0.8750000), wk = 0.0234375 k( 104) = ( 0.6875000 -0.1875000 0.8125000), wk = 0.0234375 k( 105) = ( 0.6250000 -0.1250000 0.7500000), wk = 0.0234375 k( 106) = ( 0.5625000 -0.0625000 0.6875000), wk = 0.0234375 k( 107) = ( 0.5000000 0.0000000 0.6250000), wk = 0.0117188 k( 108) = ( -0.1250000 0.7500000 0.0000000), wk = 0.0117188 k( 109) = ( 0.8125000 -0.1875000 0.9375000), wk = 0.0234375 k( 110) = ( 0.7500000 -0.1250000 0.8750000), wk = 0.0234375 k( 111) = ( 0.6875000 -0.0625000 0.8125000), wk = 0.0234375 k( 112) = ( 0.6250000 0.0000000 0.7500000), wk = 0.0117188 k( 113) = ( 0.8750000 -0.1250000 1.0000000), wk = 0.0117188 k( 114) = ( 0.8125000 -0.0625000 0.9375000), wk = 0.0234375 k( 115) = ( 0.7500000 0.0000000 0.8750000), wk = 0.0117188 k( 116) = ( -0.1250000 -1.0000000 0.0000000), wk = 0.0058594 k( 117) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0117188 k( 118) = ( -0.3125000 0.5625000 -0.0625000), wk = 0.0234375 k( 119) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0234375 k( 120) = ( 0.5625000 -0.3125000 0.8125000), wk = 0.0234375 k( 121) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0117188 k( 122) = ( -0.2500000 0.6250000 0.0000000), wk = 0.0117188 k( 123) = ( 0.6875000 -0.3125000 0.9375000), wk = 0.0234375 k( 124) = ( 0.6250000 -0.2500000 0.8750000), wk = 0.0234375 k( 125) = ( 0.5625000 -0.1875000 0.8125000), wk = 0.0234375 k( 126) = ( 0.5000000 -0.1250000 0.7500000), wk = 0.0234375 k( 127) = ( 0.4375000 -0.0625000 0.6875000), wk = 0.0234375 k( 128) = ( 0.3750000 0.0000000 0.6250000), wk = 0.0117188 k( 129) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0117188 k( 130) = ( 0.6875000 -0.1875000 0.9375000), wk = 0.0234375 k( 131) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0234375 k( 132) = ( 0.5625000 -0.0625000 0.8125000), wk = 0.0234375 k( 133) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0117188 k( 134) = ( 0.7500000 -0.1250000 1.0000000), wk = 0.0117188 k( 135) = ( 0.6875000 -0.0625000 0.9375000), wk = 0.0234375 k( 136) = ( 0.6250000 0.0000000 0.8750000), wk = 0.0117188 k( 137) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0058594 k( 138) = ( 0.6250000 -0.2500000 1.0000000), wk = 0.0117188 k( 139) = ( 0.5625000 -0.1875000 0.9375000), wk = 0.0234375 k( 140) = ( 0.5000000 -0.1250000 0.8750000), wk = 0.0117188 k( 141) = ( 0.6250000 -0.1250000 1.0000000), wk = 0.0117188 k( 142) = ( 0.5625000 -0.0625000 0.9375000), wk = 0.0234375 k( 143) = ( 0.5000000 0.0000000 0.8750000), wk = 0.0117188 k( 144) = ( -0.3750000 -1.0000000 0.0000000), wk = 0.0058594 k( 145) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0029297 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.32 secs per-process dynamical memory: 4.6 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.3 total cpu time spent up to now is 1.45 secs total energy = -4.18730125 Ry Harris-Foulkes estimate = -4.18810982 Ry estimated scf accuracy < 0.00586780 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.90 secs total energy = -4.18730329 Ry Harris-Foulkes estimate = -4.18733204 Ry estimated scf accuracy < 0.00045352 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.3 total cpu time spent up to now is 2.37 secs total energy = -4.18730640 Ry Harris-Foulkes estimate = -4.18730632 Ry estimated scf accuracy < 0.00000033 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.7 total cpu time spent up to now is 2.86 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1910 21.1780 21.1780 21.1780 22.5550 22.5550 k =-0.0625 0.0625-0.0625 ( 113 PWs) bands (ev): -3.0797 19.3078 20.7689 20.7689 23.1343 23.1343 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7438 16.7415 20.1778 20.1778 24.1701 24.1701 k =-0.1875 0.1875-0.1875 ( 107 PWs) bands (ev): -2.1898 14.2081 19.7037 19.7037 24.4172 24.4172 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4198 11.7913 19.3962 19.3962 23.3416 23.3416 k =-0.3125 0.3125-0.3125 ( 98 PWs) bands (ev): -0.4378 9.5219 19.2622 19.2622 22.2494 22.2494 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7465 7.4140 19.3054 19.3054 21.3001 21.3001 k =-0.4375 0.4375-0.4375 ( 105 PWs) bands (ev): 2.1279 5.4738 19.5277 19.5277 20.5239 20.5239 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5956 3.8190 19.8983 19.8983 19.9672 19.9672 k = 0.0000 0.1250 0.0000 ( 113 PWs) bands (ev): -3.0425 19.9138 19.9138 20.1998 24.0417 24.0417 k =-0.0625 0.1875-0.0625 ( 111 PWs) bands (ev): -2.7824 17.6262 19.1895 20.2774 22.4676 24.4739 k =-0.1250 0.2500-0.1250 ( 104 PWs) bands (ev): -2.2995 15.1025 18.6363 19.9978 22.9746 24.0022 k =-0.1875 0.3125-0.1875 ( 103 PWs) bands (ev): -1.6019 12.6565 18.2576 19.7002 21.8873 24.1382 k =-0.2500 0.3750-0.2500 ( 104 PWs) bands (ev): -0.6927 10.3420 18.0559 19.5328 20.7059 23.9856 k =-0.3125 0.4375-0.3125 ( 103 PWs) bands (ev): 0.4239 8.1834 18.0355 19.5087 19.7051 22.9995 k =-0.3750 0.5000-0.3750 ( 104 PWs) bands (ev): 1.7404 6.1897 18.1956 18.8255 19.7202 22.1753 k = 0.5625-0.4375 0.5625 ( 106 PWs) bands (ev): 3.2423 4.3790 18.1680 18.5365 20.0807 21.5260 k = 0.5000-0.3750 0.5000 ( 103 PWs) bands (ev): 2.7247 4.9602 17.6972 19.0651 20.6281 21.0599 k = 0.4375-0.3125 0.4375 ( 103 PWs) bands (ev): 1.2793 6.8359 17.4111 19.7708 20.7821 21.3529 k = 0.3750-0.2500 0.3750 ( 103 PWs) bands (ev): 0.0294 8.8834 17.3118 20.5385 20.8034 22.2544 k = 0.3125-0.1875 0.3125 ( 102 PWs) bands (ev): -1.0180 11.0933 17.3995 20.7077 21.7721 23.2786 k = 0.2500-0.1250 0.2500 ( 104 PWs) bands (ev): -1.8583 13.4491 17.6732 20.9467 22.9338 23.6947 k = 0.1875-0.0625 0.1875 ( 108 PWs) bands (ev): -2.4857 15.9034 18.1437 21.3066 23.3527 23.7860 k = 0.1250 0.0000 0.1250 ( 111 PWs) bands (ev): -2.8935 18.1985 18.9903 21.4667 22.7229 23.6294 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5969 18.3800 18.3800 18.5794 21.4891 23.2594 k =-0.0625 0.3125-0.0625 ( 106 PWs) bands (ev): -2.1899 16.0988 17.7536 18.9165 21.4301 21.8082 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5652 13.6736 17.3083 18.8457 20.1240 22.7018 k =-0.1875 0.4375-0.1875 ( 105 PWs) bands (ev): -0.7292 11.3382 17.0423 18.5896 18.9500 24.1625 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3178 9.1420 16.9618 17.6715 18.7348 24.8897 k =-0.3125 0.5625-0.3125 ( 104 PWs) bands (ev): 1.5636 7.1009 16.7601 17.0584 18.8538 24.0154 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0024 5.2349 16.0313 17.3384 19.1707 23.3110 k = 0.5625-0.3125 0.5625 ( 105 PWs) bands (ev): 3.5179 4.6558 15.4927 17.7993 19.6746 22.7875 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0226 6.4558 15.1461 18.4474 20.3695 22.4435 k = 0.4375-0.1875 0.4375 ( 101 PWs) bands (ev): 0.7109 8.4338 14.9986 19.2761 21.2449 22.2837 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4014 10.5622 15.0563 20.2776 22.2910 22.3009 k = 0.3125-0.0625 0.3125 ( 104 PWs) bands (ev): -1.3097 12.7882 15.3550 21.4114 22.4621 23.4834 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0067 14.8056 16.1738 22.3338 22.5296 23.9982 k = 0.0000 0.3750 0.0000 ( 101 PWs) bands (ev): -1.8558 17.0638 17.0662 17.0662 19.8958 20.5526 k =-0.0625 0.4375-0.0625 ( 103 PWs) bands (ev): -1.3091 14.7955 16.5530 17.6163 18.3714 20.6644 k =-0.1250 0.5000-0.1250 ( 104 PWs) bands (ev): -0.5469 12.4886 16.2215 16.9140 17.8001 21.7697 k =-0.1875 0.5625-0.1875 ( 104 PWs) bands (ev): 0.4238 10.2734 15.7516 16.0747 17.7759 23.3714 k =-0.2500 0.6250-0.2500 ( 106 PWs) bands (ev): 1.5987 8.1968 14.7592 16.1096 17.8724 25.1669 k = 0.6875-0.3125 0.6875 ( 105 PWs) bands (ev): 2.9665 6.2853 13.9563 16.3267 18.1471 25.2905 k = 0.6250-0.2500 0.6250 ( 105 PWs) bands (ev): 4.3886 4.6786 13.3480 16.7270 18.6077 24.7092 k = 0.5625-0.1875 0.5625 ( 103 PWs) bands (ev): 2.9685 6.2745 12.9436 17.3103 19.2583 24.3075 k = 0.5000-0.1250 0.5000 ( 101 PWs) bands (ev): 1.5999 8.1628 12.7572 18.0782 20.0925 24.0863 k = 0.4375-0.0625 0.4375 ( 98 PWs) bands (ev): 0.4261 10.1494 12.8402 19.0292 21.0996 24.0189 k = 0.3750 0.0000 0.3750 ( 101 PWs) bands (ev): -0.5460 11.8996 13.5067 20.1540 22.2490 23.7735 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8358 15.7869 15.9783 15.9783 16.6943 19.6301 k =-0.0625 0.5625-0.0625 ( 103 PWs) bands (ev): -0.1497 13.7349 15.2346 15.5870 16.6097 19.8034 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7478 11.5543 13.9814 15.3788 16.8421 20.9940 k =-0.1875 0.6875-0.1875 ( 105 PWs) bands (ev): 1.8457 9.4655 12.9091 15.3512 16.9736 22.7220 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1390 7.5214 12.0326 15.5069 17.2161 24.6959 k = 0.6875-0.1875 0.6875 ( 101 PWs) bands (ev): 4.6029 5.7553 11.3583 15.8455 17.6339 26.7370 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1100 6.2829 10.9024 16.3657 18.2360 26.3735 k = 0.5625-0.0625 0.5625 ( 103 PWs) bands (ev): 2.6904 8.0228 10.7233 17.0677 19.0233 26.0924 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4594 9.5219 11.1701 17.9575 19.9891 26.2524 k = 0.0000 0.6250 0.0000 ( 104 PWs) bands (ev): 0.4608 13.6981 14.7811 15.1347 15.1347 18.8177 k =-0.0625 0.6875-0.0625 ( 105 PWs) bands (ev): 1.2794 12.3165 12.9852 14.8648 15.7976 19.0943 k =-0.1250 0.7500-0.1250 ( 105 PWs) bands (ev): 2.3004 10.7807 11.3316 14.7762 16.1568 20.4146 k = 0.8125-0.1875 0.8125 ( 104 PWs) bands (ev): 3.5136 8.8967 10.3145 14.8700 16.4263 22.2724 k = 0.7500-0.1250 0.7500 ( 102 PWs) bands (ev): 4.8965 7.1057 9.5659 15.1459 16.8117 24.3902 k = 0.6875-0.0625 0.6875 ( 101 PWs) bands (ev): 5.4263 6.4367 9.0996 15.6028 17.3704 26.6304 k = 0.6250 0.0000 0.6250 ( 101 PWs) bands (ev): 3.9743 7.6801 9.2631 16.2439 18.1095 28.2585 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0185 10.9274 14.0581 14.5348 14.5348 18.2070 k =-0.0625 0.8125-0.0625 ( 105 PWs) bands (ev): 2.9584 9.6949 12.4282 14.3848 15.2589 18.6080 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0817 8.6641 10.5455 14.4180 15.7405 20.0597 k = 0.8125-0.0625 0.8125 ( 102 PWs) bands (ev): 5.3365 7.8454 8.7946 14.6311 16.1493 22.0440 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3720 6.8676 7.9523 15.0252 16.6749 24.2849 k = 0.0000 0.8750 0.0000 ( 108 PWs) bands (ev): 3.8074 8.4092 13.6201 14.1750 14.1750 17.8248 k = 0.9375-0.0625 0.9375 ( 103 PWs) bands (ev): 4.8013 7.3729 12.1592 14.1473 14.9897 18.3589 k = 0.8750 0.0000 0.8750 ( 102 PWs) bands (ev): 5.5907 6.9265 10.4012 14.2990 15.6020 19.9407 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3311 6.6438 13.4747 14.0554 14.0554 17.6952 k =-0.1250 0.2500 0.0000 ( 108 PWs) bands (ev): -2.4490 16.5190 17.5616 20.6212 22.2526 23.4519 k =-0.1875 0.3125-0.0625 ( 104 PWs) bands (ev): -1.8948 14.3537 16.7502 20.7075 21.6905 23.3066 k =-0.2500 0.3750-0.1250 ( 104 PWs) bands (ev): -1.1278 12.0088 16.3680 20.3992 20.5484 24.3747 k =-0.3125 0.4375-0.1875 ( 103 PWs) bands (ev): -0.1503 9.7670 16.2021 19.2547 20.4581 23.5596 k =-0.3750 0.5000-0.2500 ( 104 PWs) bands (ev): 1.0310 7.6728 16.2277 18.2838 20.5226 22.6185 k = 0.5625-0.4375 0.6875 ( 103 PWs) bands (ev): 2.4090 5.7460 16.4381 17.5063 20.7543 21.8474 k = 0.5000-0.3750 0.6250 ( 104 PWs) bands (ev): 3.8605 4.1103 16.7078 17.0451 21.0335 21.3868 k =-0.1250 0.3750 0.0000 ( 104 PWs) bands (ev): -1.7120 15.0776 16.2500 19.2979 20.0141 21.5096 k =-0.1875 0.4375-0.0625 ( 103 PWs) bands (ev): -1.0176 13.0421 15.5185 18.6014 19.5716 22.3330 k =-0.2500 0.5000-0.1250 ( 104 PWs) bands (ev): -0.1146 10.8167 15.2374 17.3701 19.5739 23.7828 k =-0.3125 0.5625-0.1875 ( 106 PWs) bands (ev): 0.9944 8.6947 15.1665 16.3383 19.6305 24.4260 k = 0.6250-0.3750 0.7500 ( 103 PWs) bands (ev): 2.3040 6.7247 15.1552 15.6413 19.8379 23.6745 k = 0.5625-0.3125 0.6875 ( 103 PWs) bands (ev): 3.7928 4.9323 14.6890 15.7817 20.2151 23.0302 k = 0.5000-0.2500 0.6250 ( 104 PWs) bands (ev): 3.2800 5.5030 14.2378 16.2939 20.7670 22.5582 k = 0.4375-0.1875 0.5625 ( 103 PWs) bands (ev): 1.8461 7.3553 13.9714 17.0147 21.4664 22.2911 k = 0.3750-0.1250 0.5000 ( 99 PWs) bands (ev): 0.6044 9.3655 13.9127 17.9290 21.9619 22.5558 k = 0.3125-0.0625 0.4375 ( 101 PWs) bands (ev): -0.4379 11.4708 14.1067 19.0236 21.9961 23.4259 k = 0.2500 0.0000 0.3750 ( 102 PWs) bands (ev): -1.2725 13.3559 14.8514 20.2905 21.7266 23.2204 k =-0.1250 0.5000 0.0000 ( 104 PWs) bands (ev): -0.6914 13.8852 15.1294 16.8754 18.1438 20.5969 k =-0.1875 0.5625-0.0625 ( 102 PWs) bands (ev): 0.1391 11.9823 14.4668 15.6006 18.5659 21.5050 k =-0.2500 0.6250-0.1250 ( 101 PWs) bands (ev): 1.1752 9.8830 14.1102 14.6751 18.7159 23.0923 k = 0.6875-0.3125 0.8125 ( 103 PWs) bands (ev): 2.4088 7.8868 13.3831 14.5393 18.9095 24.8577 k = 0.6250-0.2500 0.7500 ( 103 PWs) bands (ev): 3.8294 6.0484 12.6725 14.7865 19.2527 24.9993 k = 0.5625-0.1875 0.6875 ( 103 PWs) bands (ev): 4.3403 5.4706 12.1438 15.2505 19.7672 24.5025 k = 0.5000-0.1250 0.6250 ( 102 PWs) bands (ev): 2.8648 7.2218 11.8287 15.9137 20.4575 24.1356 k = 0.4375-0.0625 0.5625 ( 101 PWs) bands (ev): 1.5649 9.0863 11.7854 16.7677 21.3160 23.8778 k = 0.3750 0.0000 0.5000 ( 99 PWs) bands (ev): 0.4618 10.7091 12.3469 17.8072 22.3147 23.3737 k =-0.1250 0.6250 0.0000 ( 100 PWs) bands (ev): 0.6057 12.9566 13.7081 14.4479 17.2326 19.8240 k =-0.1875 0.6875-0.0625 ( 102 PWs) bands (ev): 1.5644 11.1709 12.5881 13.8693 17.7887 20.8346 k = 0.7500-0.2500 0.8750 ( 103 PWs) bands (ev): 2.7212 9.2024 11.6151 13.7989 18.0748 22.5503 k = 0.6875-0.1875 0.8125 ( 104 PWs) bands (ev): 4.0641 7.3418 10.8137 13.9895 18.4052 24.5590 k = 0.6250-0.1250 0.7500 ( 102 PWs) bands (ev): 5.4406 5.7724 10.2250 14.3931 18.8826 26.3249 k = 0.5625-0.0625 0.6875 ( 103 PWs) bands (ev): 4.0755 7.2237 9.9083 14.9935 19.5280 26.1779 k = 0.5000 0.0000 0.6250 ( 100 PWs) bands (ev): 2.7258 8.5996 10.2185 15.7881 20.3455 25.5527 k =-0.1250 0.7500 0.0000 ( 104 PWs) bands (ev): 2.1608 11.0411 12.2888 13.7238 16.5765 19.2319 k = 0.8125-0.1875 0.9375 ( 104 PWs) bands (ev): 3.2369 9.9115 10.7198 13.3155 17.2634 20.3729 k = 0.7500-0.1250 0.8750 ( 105 PWs) bands (ev): 4.4906 8.6636 9.2733 13.3983 17.6845 22.2143 k = 0.6875-0.0625 0.8125 ( 104 PWs) bands (ev): 5.8609 7.0400 8.5733 13.7269 18.1489 24.3661 k = 0.6250 0.0000 0.7500 ( 101 PWs) bands (ev): 5.4661 7.0252 8.5728 14.2636 18.7577 26.6027 k = 0.8750-0.1250 1.0000 ( 104 PWs) bands (ev): 3.9443 8.5436 11.8877 13.3372 16.1843 18.8684 k = 0.8125-0.0625 0.9375 ( 104 PWs) bands (ev): 5.0689 7.6400 10.4179 13.0522 17.0005 20.1370 k = 0.7500 0.0000 0.8750 ( 106 PWs) bands (ev): 5.9803 7.3076 8.7665 13.2664 17.5531 22.1003 k =-0.1250-1.0000 0.0000 ( 104 PWs) bands (ev): 5.4603 6.7886 11.7566 13.2085 16.0517 18.7455 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2576 12.1631 13.7097 17.2551 20.6533 22.4772 k =-0.3125 0.5625-0.0625 ( 103 PWs) bands (ev): 0.7109 10.4083 13.0605 16.0839 21.1133 23.5047 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8816 8.4260 12.9749 15.1033 21.3107 23.4576 k = 0.5625-0.3125 0.8125 ( 101 PWs) bands (ev): 3.2462 6.5443 13.1255 14.3436 21.5718 22.7625 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6525 4.9616 13.3012 13.9647 21.8083 22.3640 k =-0.2500 0.6250 0.0000 ( 101 PWs) bands (ev): 1.0334 11.2371 12.7466 14.3724 19.7604 21.7901 k = 0.6875-0.3125 0.9375 ( 104 PWs) bands (ev): 2.1278 9.6068 12.1739 13.3554 20.3736 23.0359 k = 0.6250-0.2500 0.8750 ( 105 PWs) bands (ev): 3.4160 7.7518 11.9733 12.7376 20.7252 24.4439 k = 0.5625-0.1875 0.8125 ( 103 PWs) bands (ev): 4.8734 6.0144 11.5323 12.8298 21.1475 24.1575 k = 0.5000-0.1250 0.7500 ( 104 PWs) bands (ev): 4.3792 6.5504 11.1278 13.3167 21.7048 23.6857 k = 0.4375-0.0625 0.6875 ( 104 PWs) bands (ev): 2.9674 8.2852 10.9631 14.0397 22.3901 23.2851 k = 0.3750 0.0000 0.6250 ( 103 PWs) bands (ev): 1.7407 9.7830 11.4009 14.9676 22.5463 23.1328 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5819 10.5737 11.2911 12.4288 19.1108 21.2509 k = 0.6875-0.1875 0.9375 ( 103 PWs) bands (ev): 3.7901 9.0574 10.4579 11.9435 19.8658 22.6359 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1670 7.3405 9.7857 12.0713 20.3577 24.5651 k = 0.5625-0.0625 0.8125 ( 105 PWs) bands (ev): 5.6860 6.6999 9.3430 12.5063 20.9137 25.7073 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2433 7.9400 9.5095 13.1686 21.6029 24.9628 k = 0.7500-0.1250 1.0000 ( 104 PWs) bands (ev): 4.3551 8.9236 10.1759 11.9039 18.7164 20.9165 k = 0.6875-0.0625 0.9375 ( 104 PWs) bands (ev): 5.6031 8.1190 8.8992 11.6131 19.6081 22.4242 k = 0.6250 0.0000 0.8750 ( 104 PWs) bands (ev): 6.6324 7.1145 8.1908 11.9193 20.2333 24.5059 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8502 7.2029 10.0433 11.7567 18.5853 20.8029 k = 0.6250-0.2500 1.0000 ( 105 PWs) bands (ev): 3.2779 9.1229 10.6452 12.3338 21.9115 23.3991 k = 0.5625-0.1875 0.9375 ( 105 PWs) bands (ev): 4.6120 7.7497 10.3044 11.5750 22.6879 23.8330 k = 0.5000-0.1250 0.8750 ( 104 PWs) bands (ev): 5.9642 6.2899 10.3713 11.2374 22.9901 23.5853 k = 0.6250-0.1250 1.0000 ( 104 PWs) bands (ev): 5.0345 8.7272 9.4245 10.6758 21.5242 23.2236 k = 0.5625-0.0625 0.9375 ( 105 PWs) bands (ev): 6.3932 7.4662 8.9447 10.4214 22.4679 24.6837 k = 0.5000 0.0000 0.8750 ( 106 PWs) bands (ev): 5.9736 7.5463 9.0105 10.8207 23.1088 24.5893 k =-0.3750-1.0000 0.0000 ( 104 PWs) bands (ev): 6.5017 7.8481 8.5954 10.4084 21.3943 23.1417 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4151 7.4151 8.3735 9.6350 24.4626 24.8672 the Fermi energy is 8.3104 ev ! total energy = -4.18730643 Ry Harris-Foulkes estimate = -4.18730643 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93893724 Ry hartree contribution = 0.00982750 Ry xc contribution = -1.63463480 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00039816 Ry convergence has been achieved in 4 iterations Writing output data file al.save PWSCF : 3.29s CPU time, 3.74s wall time init_run : 0.29s CPU electrons : 2.55s CPU Called by init_run: wfcinit : 0.27s CPU potinit : 0.00s CPU Called by electrons: c_bands : 2.13s CPU ( 5 calls, 0.426 s avg) sum_band : 0.41s CPU ( 5 calls, 0.082 s avg) v_of_rho : 0.00s CPU ( 5 calls, 0.001 s avg) mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.06s CPU ( 1595 calls, 0.000 s avg) cegterg : 2.08s CPU ( 725 calls, 0.003 s avg) Called by *egterg: h_psi : 1.90s CPU ( 2056 calls, 0.001 s avg) g_psi : 0.03s CPU ( 1186 calls, 0.000 s avg) cdiaghg : 0.26s CPU ( 1766 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 2056 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 2056 calls, 0.000 s avg) cft3s : 2.00s CPU ( 26442 calls, 0.000 s avg) davcio : 0.01s CPU ( 2320 calls, 0.000 s avg) Parallel routines PHonon/examples/example07/0000755000175000017500000000000012341332543013757 5ustar mbambaPHonon/examples/example07/run_xml_example0000755000175000017500000002674712341332531017121 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests pw.x and ph.x in several cases that require " $ECHO "the noncollinear or the spin-orbit part of the code together " $ECHO "with the gga." $ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga," $ECHO "and to calculate the phonons at X and Gamma of fcc-Ni to test" $ECHO "the magnetic case with gga with or without spin-orbit " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pbe-n-rrkjus.UPF Ni.rel-pbe-nd-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe in the nonmagnetic case cat > pt.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Pt.rel-pbe-n-rrkjus.UPF 0.0 0.0000000 0.00000000 0.0 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 30.0 300.0 0.7 1.0d-12 smearing mp 0.02 true true 2 2 2 1 1 1 EOF $ECHO " running scf pw.x for Pt with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < pt.scf.xml > pt.scf.out check_failure $? $ECHO " done" # Phonon at gamma. This example demonstrates the use of spin-orbit # together with gga-pbe. Phonon at gamma. cat > pt.phG.in << EOF phonons of Pt at Gamma &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phG.in > pt.phG.out check_failure $? $ECHO " done" # Phonon at X. This example demonstrates the use of spin-orbit # together with gga-pbe. cat > pt.phX.in << EOF phonons of Pt at X &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running ph.x at X for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" # # self-consistent calculation. This example demonstrates the use of the # noncollinear calculation together with gga-pbe in the spin-polarized case. # cat > ni.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Ni.pbe-nd-rrkjus.UPF 0.5 90.0 90.0 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 27.0 300.0 0.7 1.0d-12 smearing mp 0.02 true 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for noncollinear Ni with gga-pbe...\c" $PW_COMMAND < ni.scf.xml > ni.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phG.in > ni.phG.out check_failure $? $ECHO " done" # Phonon at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-16, prefix='ni', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of the # noncollinear calculations together with gga-pbe and spin-orbit # in the spin-polarized case. cat > ni_so.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Ni.rel-pbe-nd-rrkjus.UPF 0.5 90.0 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 27.0 300.0 0.7 1.0d-12 smearing mp 0.02 true true 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for Ni with gga-pbe and spin-orbit...\c" $PW_COMMAND < ni_so.scf.xml > ni_so.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni_so.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni_so', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Ni with gga-pbe and spin_orbit...\c" $PH_COMMAND < ni_so.phG.in > ni_so.phG.out check_failure $? $ECHO " done" # The phonon at X cat > ni_so.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni_so', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for Ni with gga-pbe with spin-orbit...\c" $PH_COMMAND < ni_so.phX.in > ni_so.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example07/README0000644000175000017500000000225212341332531014635 0ustar mbambaThis example tests pw.x and ph.x in several cases that require the noncollinear or the spin-orbit part of the code together with the gga. ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga, and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic case with gga with or without spin-orbit. The calculation proceeds as follows: 1) make a self-consistent calculation for fcc-Pt (input=pt.scf.in, output=pt.scf.out). 2) make a phonon calculation at the Gamma point (input=pt.phG.in, output=pt.phG.out). 3) make a phonon calculation at X (input=pt.phX.in, output=pt.phX.out). 4) make a self-consistent calculation for fcc-Ni in the noncollinear case (input=ni.scf.in, output=ni.scf.out). 5) make a phonon calculation at the Gamma point (input=ni.phG.in, output=ni.phG.out). 6) make a phonon calculation at X (input=ni.phX.in, output=ni.phX.out). 7) make a self-consistent calculation for fully relativistic fcc-Ni (input=ni_so.scf.in, output=ni_so.scf.out). 8) make a phonon calculation at the Gamma point (input=ni_so.phG.in, output=ni_so.phG.out). 9) make a phonon calculation at X (input=ni_so.phX.in, output=ni_so.phX.out). PHonon/examples/example07/run_example0000755000175000017500000001663112341332531016230 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests pw.x and ph.x in several cases that require " $ECHO "the noncollinear or the spin-orbit part of the code together " $ECHO "with the gga." $ECHO "ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga," $ECHO "and to calculate the phonons at X and Gamma of fcc-Ni to test" $ECHO "the magnetic case with gga with or without spin-orbit " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Pt.rel-pbe-n-rrkjus.UPF Ni.rel-pbe-nd-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/Pt_pbe* rm -rf $TMP_DIR/_ph0/Pt_pbe* $ECHO " done" # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe in the nonmagnetic case cat > pt.scf.in << EOF Pt Pt &control calculation = 'scf' restart_mode='from_scratch', prefix='Pt_pbe', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.55, nat= 1, ntyp= 1, lspinorb=.true., noncolin=.true., starting_magnetization=0.0, occupations='smearing', degauss=0.02, smearing='mp', ecutwfc =30.0, ecutrho =300.0, / &electrons mixing_beta = 0.7, conv_thr = 1.0d-12 / ATOMIC_SPECIES Pt 0.0 Pt.rel-pbe-n-rrkjus.UPF ATOMIC_POSITIONS Pt 0.0000000 0.00000000 0.0 K_POINTS AUTOMATIC 2 2 2 1 1 1 EOF $ECHO " running scf pw.x for Pt with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < pt.scf.in > pt.scf.out check_failure $? $ECHO " done" # Phonon at gamma. This example demonstrates the use of spin-orbit # together with gga-pbe. Phonon at gamma. cat > pt.phG.in << EOF phonons of Pt at Gamma &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phG.in > pt.phG.out check_failure $? $ECHO " done" # Phonon at X. This example demonstrates the use of spin-orbit # together with gga-pbe. cat > pt.phX.in << EOF phonons of Pt at X &inputph prefix='Pt_pbe', outdir='$TMP_DIR' fildyn='ptdyn', tr2_ph=1.0d-16, / 1.0 0.0 0.0 EOF $ECHO " running ph.x at X for Pt with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < pt.phX.in > pt.phX.out check_failure $? $ECHO " done" # # self-consistent calculation. This example demonstrates the use of the # noncollinear calculation together with gga-pbe in the spin-polarized case. # # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/nickel* rm -rf $TMP_DIR/_ph0/nickel* $ECHO " done" # cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='nickel', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nr1=27, nr2=27, nr3=27, noncolin=.true., starting_magnetization(1)=0.5, degauss=0.02, smearing='mp', angle1(1)=90 angle2(1)=90 occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-12 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 0.0 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for noncollinear Ni with gga-pbe...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='nickel', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phG.in > ni.phG.out check_failure $? $ECHO " done" # Phonon at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-16, prefix='nickel', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for noncollinear Ni with gga-pbe...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of the # noncollinear calculations together with gga-pbe and spin-orbit # in the spin-polarized case. # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ni_so* rm -rf $TMP_DIR/_ph0/ni_so* $ECHO " done" cat > ni_so.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='ni_so', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nr1=27, nr2=27, nr3=27, lspinorb=.true., noncolin=.true., starting_magnetization(1)=0.5, degauss=0.02, angle1(1)=90, smearing='mp', occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-12 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 0.0 Ni.rel-pbe-nd-rrkjus.UPF ATOMIC_POSITIONS Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running scf pw.x for Ni with gga-pbe and spin-orbit...\c" $PW_COMMAND < ni_so.scf.in > ni_so.scf.out check_failure $? $ECHO " done" # The phonon at gamma cat > ni_so.phG.in << EOF phonons of Ni at Gamma &inputph tr2_ph=1.0d-16, prefix='ni_so', fildyn='niG.dyn', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Ni with gga-pbe and spin_orbit...\c" $PH_COMMAND < ni_so.phG.in > ni_so.phG.out check_failure $? $ECHO " done" # The phonon at X cat > ni_so.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni_so', fildyn='nix.dyn', outdir='$TMP_DIR/' / 0.0 0.0 1.0 EOF $ECHO " running ph.x at X for Ni with gga-pbe with spin-orbit...\c" $PH_COMMAND < ni_so.phX.in > ni_so.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example07/reference/0000755000175000017500000000000012341332543015715 5ustar mbambaPHonon/examples/example07/reference/ni_so.phX.out0000644000175000017500000012321712341332531020316 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:14:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 61 6423 1411 331 Check: negative/imaginary core charge= -0.000003 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 85 6423 1411 531 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation with spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.rel-pbe-nd-rrkjus.UPF MD5 check sum: 8b1287ef4872018f5af50ee2abd2a985 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 64 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 23) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 k( 26) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 28) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 30) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 31) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 k( 34) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 35) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 37) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 38) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 44) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 45) = ( 0.1250000 -0.6250000 0.8750000), wk = 0.0312500 k( 46) = ( 0.1250000 -0.6250000 1.8750000), wk = 0.0000000 k( 47) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 48) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 54) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0312500 k( 56) = ( -0.1250000 -0.3750000 1.6250000), wk = 0.0000000 k( 57) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 k( 58) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 59) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 60) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 61) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 k( 62) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 k( 63) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 64) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.09 Mb ( 179, 34) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 34, 2, 18) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : /home/giannozz/tmp/_ph0/ni_so.save/charge-density.dat Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 1.4 secs per-process dynamical memory: 23.4 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.1 total cpu time spent up to now is 7.8 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): 5.8330 5.8724 11.5990 11.8256 11.8954 12.4173 12.6608 12.7472 12.9099 12.9420 13.5954 13.6187 35.2104 35.2414 38.9977 39.1104 41.0028 41.0226 k =-0.1250 0.1250 1.1250 band energies (ev): 9.7953 10.1909 10.2078 10.8865 12.9002 13.3336 13.6229 13.6927 14.1129 14.5799 16.8008 17.0445 24.9882 25.1852 26.3854 26.4787 30.0990 30.1129 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5809 8.6288 11.2757 11.8486 11.9779 12.1594 12.5825 12.8012 12.9366 13.5820 13.7295 14.4988 27.1130 27.2806 32.6483 32.7164 39.6153 39.6711 k =-0.3750 0.3750 0.8750 band energies (ev): 10.3884 10.9617 11.0364 11.4977 11.5974 12.2625 12.5487 13.2329 13.3275 14.2129 17.7736 18.1097 21.2527 21.5431 27.2455 27.3740 34.3397 34.4014 k = 0.3750-0.3750 0.6250 band energies (ev): 9.6832 10.1798 11.5355 11.9974 12.1400 12.2295 12.7425 12.8069 13.5971 14.4640 15.5044 15.8933 20.5196 20.9034 33.7423 33.7535 36.0329 36.0999 k = 0.3750-0.3750 1.6250 band energies (ev): 9.0591 9.3339 11.7995 11.8996 12.3471 12.5497 12.6453 12.6732 13.3581 13.4121 14.2009 14.2503 23.0172 23.2907 36.9111 37.0573 39.1992 39.2481 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3420 7.3661 11.2039 11.9712 12.0402 12.1837 12.7054 12.8442 13.0258 13.1843 13.4928 13.9244 31.2728 31.3763 36.2565 36.3318 36.7675 36.8157 k = 0.1250-0.1250 1.3750 band energies (ev): 9.3955 9.5451 10.6079 11.3310 12.0696 12.6591 12.7899 13.5012 13.5832 13.8263 14.3250 14.5237 28.1627 28.2802 31.5030 31.5751 32.3449 32.3968 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3955 9.5451 10.6079 11.3310 12.0696 12.6591 12.7899 13.5012 13.5832 13.8263 14.3250 14.5237 28.1627 28.2802 31.5030 31.5751 32.3449 32.3968 k =-0.1250 0.6250 1.1250 band energies (ev): 10.4063 10.6654 10.8778 11.3119 11.6559 12.3342 12.9540 13.5521 13.6567 14.5049 19.0540 19.3259 22.3391 22.5395 26.0196 26.1739 28.3212 28.4156 k = 0.6250-0.1250 0.8750 band energies (ev): 10.4055 10.6648 10.8789 11.3127 11.6549 12.3335 12.9557 13.5584 13.6499 14.5050 19.0538 19.3259 22.3393 22.5394 26.0192 26.1741 28.3213 28.4155 k = 0.6250-0.1250 1.8750 band energies (ev): 9.3957 9.5449 10.6075 11.3314 12.0712 12.6486 12.8000 13.4890 13.5992 13.8177 14.3328 14.5194 28.1625 28.2803 31.5032 31.5750 32.3445 32.3972 k = 0.3750 0.1250 0.6250 band energies (ev): 10.0297 10.3511 11.0783 11.4495 11.6717 12.1381 12.5400 13.2321 13.2996 14.1278 15.3394 15.9192 24.1052 24.3124 29.7610 29.8518 32.9031 32.9749 k = 0.3750 0.1250 1.6250 band energies (ev): 8.5809 8.6288 11.2757 11.8486 11.9779 12.1594 12.5825 12.8012 12.9366 13.5820 13.7295 14.4988 27.1130 27.2806 32.6483 32.7164 39.6153 39.6711 k =-0.1250-0.8750 0.1250 band energies (ev): 9.7953 10.1909 10.2078 10.8865 12.9002 13.3336 13.6229 13.6927 14.1129 14.5799 16.8008 17.0445 24.9882 25.1852 26.3854 26.4787 30.0990 30.1129 k =-0.1250-0.8750 1.1250 band energies (ev): 9.7961 10.1904 10.2075 10.8866 12.8995 13.3345 13.6455 13.6654 14.1181 14.5789 16.8009 17.0446 24.9887 25.1850 26.3851 26.4789 30.0985 30.1133 k =-0.3750 0.3750 0.3750 band energies (ev): 9.0591 9.3339 11.7995 11.8996 12.3471 12.5497 12.6453 12.6732 13.3581 13.4121 14.2009 14.2503 23.0172 23.2907 36.9111 37.0573 39.1992 39.2481 k =-0.3750 0.3750 1.3750 band energies (ev): 9.6832 10.1798 11.5355 11.9974 12.1400 12.2295 12.7425 12.8069 13.5971 14.4640 15.5044 15.8933 20.5196 20.9034 33.7423 33.7535 36.0329 36.0999 k = 0.3750-0.3750 1.1250 band energies (ev): 10.3884 10.9617 11.0364 11.4977 11.5974 12.2625 12.5487 13.2329 13.3275 14.2129 17.7736 18.1097 21.2527 21.5431 27.2455 27.3740 34.3397 34.4014 k = 0.3750-0.3750 2.1250 band energies (ev): 8.5809 8.6288 11.2757 11.8486 11.9779 12.1594 12.5825 12.8012 12.9366 13.5820 13.7295 14.4988 27.1130 27.2806 32.6483 32.7164 39.6153 39.6711 k = 0.3750-0.1250 0.3750 band energies (ev): 8.5809 8.6288 11.2757 11.8486 11.9779 12.1594 12.5825 12.8012 12.9366 13.5820 13.7295 14.4988 27.1130 27.2806 32.6483 32.7164 39.6153 39.6711 k = 0.3750-0.1250 1.3750 band energies (ev): 10.0297 10.3511 11.0783 11.4495 11.6717 12.1381 12.5400 13.2321 13.2996 14.1278 15.3394 15.9192 24.1052 24.3124 29.7610 29.8518 32.9031 32.9749 k =-0.1250-0.3750 0.3750 band energies (ev): 8.5809 8.6288 11.2758 11.8498 11.9781 12.1585 12.5803 12.7952 12.9444 13.5888 13.7217 14.4993 27.1131 27.2806 32.6484 32.7163 39.6149 39.6715 k =-0.1250-0.3750 1.3750 band energies (ev): 10.0298 10.3510 11.0779 11.4521 11.6700 12.1381 12.5383 13.2386 13.2944 14.1278 15.3395 15.9191 24.1053 24.3124 29.7612 29.8517 32.9031 32.9748 k =-0.3750 0.6250-0.3750 band energies (ev): 9.6832 10.1798 11.5355 11.9974 12.1400 12.2295 12.7425 12.8069 13.5971 14.4640 15.5044 15.8933 20.5196 20.9034 33.7423 33.7535 36.0329 36.0999 k =-0.3750 0.6250 0.6250 band energies (ev): 9.6832 10.1797 11.5386 11.9751 12.1576 12.2409 12.7070 12.8328 13.5969 14.4639 15.5050 15.8931 20.5196 20.9034 33.7424 33.7536 36.0322 36.1005 k = 0.6250 0.3750-0.3750 band energies (ev): 9.6832 10.1797 11.5386 11.9751 12.1576 12.2409 12.7070 12.8328 13.5969 14.4639 15.5050 15.8931 20.5196 20.9034 33.7424 33.7536 36.0322 36.1005 k = 0.6250 0.3750 0.6250 band energies (ev): 9.6832 10.1798 11.5355 11.9974 12.1400 12.2295 12.7425 12.8069 13.5971 14.4640 15.5044 15.8933 20.5196 20.9034 33.7423 33.7535 36.0329 36.0999 k =-0.1250 0.3750-0.1250 band energies (ev): 7.3420 7.3661 11.2039 11.9712 12.0402 12.1837 12.7054 12.8442 13.0258 13.1843 13.4928 13.9244 31.2728 31.3763 36.2565 36.3318 36.7675 36.8157 k =-0.1250 0.3750 0.8750 band energies (ev): 10.4058 10.6648 10.8795 11.3113 11.6550 12.3356 12.9533 13.5545 13.6546 14.5050 19.0538 19.3258 22.3393 22.5394 26.0192 26.1741 28.3215 28.4154 k = 0.3750 0.1250-0.1250 band energies (ev): 7.3420 7.3661 11.2034 11.9734 12.0402 12.1842 12.6888 12.8711 13.0146 13.1790 13.4981 13.9233 31.2727 31.3764 36.2562 36.3320 36.7673 36.8159 k = 0.3750 0.1250 0.8750 band energies (ev): 10.4055 10.6648 10.8789 11.3127 11.6549 12.3335 12.9557 13.5584 13.6499 14.5050 19.0538 19.3259 22.3393 22.5394 26.0192 26.1741 28.3213 28.4155 k = 0.1250 0.1250 0.6250 band energies (ev): 9.3955 9.5451 10.6079 11.3310 12.0696 12.6591 12.7899 13.5012 13.5832 13.8263 14.3250 14.5237 28.1627 28.2802 31.5030 31.5751 32.3449 32.3968 k = 0.1250 0.1250 1.6250 band energies (ev): 7.3420 7.3661 11.2039 11.9712 12.0402 12.1837 12.7054 12.8442 13.0258 13.1843 13.4928 13.9244 31.2728 31.3763 36.2565 36.3318 36.7675 36.8157 k = 0.6250 0.1250-0.1250 band energies (ev): 9.3957 9.5449 10.6075 11.3314 12.0712 12.6486 12.8000 13.4890 13.5992 13.8177 14.3328 14.5194 28.1625 28.2803 31.5032 31.5750 32.3445 32.3972 k = 0.6250 0.1250 0.8750 band energies (ev): 10.4055 10.6648 10.8789 11.3127 11.6549 12.3335 12.9557 13.5584 13.6499 14.5050 19.0538 19.3259 22.3393 22.5394 26.0192 26.1741 28.3213 28.4155 k =-0.6250 0.8750-0.1250 band energies (ev): 10.4055 10.6648 10.8789 11.3127 11.6549 12.3335 12.9557 13.5584 13.6499 14.5050 19.0538 19.3259 22.3393 22.5394 26.0192 26.1741 28.3213 28.4155 k =-0.6250 0.8750 0.8750 band energies (ev): 7.3420 7.3661 11.2034 11.9734 12.0402 12.1842 12.6888 12.8711 13.0146 13.1790 13.4981 13.9233 31.2727 31.3764 36.2562 36.3320 36.7673 36.8159 k =-0.1250 0.8750 0.6250 band energies (ev): 10.4063 10.6654 10.8778 11.3119 11.6559 12.3342 12.9540 13.5521 13.6567 14.5049 19.0540 19.3259 22.3391 22.5395 26.0196 26.1739 28.3212 28.4156 k =-0.1250 0.8750 1.6250 band energies (ev): 10.4058 10.6648 10.8795 11.3113 11.6550 12.3356 12.9533 13.5545 13.6546 14.5050 19.0538 19.3258 22.3393 22.5394 26.0192 26.1741 28.3215 28.4154 k = 0.8750 0.6250-0.1250 band energies (ev): 10.4058 10.6648 10.8795 11.3113 11.6550 12.3356 12.9533 13.5545 13.6546 14.5050 19.0538 19.3258 22.3393 22.5394 26.0192 26.1741 28.3215 28.4154 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3420 7.3661 11.2039 11.9712 12.0402 12.1837 12.7054 12.8442 13.0258 13.1843 13.4928 13.9244 31.2728 31.3763 36.2565 36.3318 36.7675 36.8157 k = 0.8750 0.1250 0.6250 band energies (ev): 10.4058 10.6648 10.8795 11.3113 11.6550 12.3356 12.9533 13.5545 13.6546 14.5050 19.0538 19.3258 22.3393 22.5394 26.0192 26.1741 28.3215 28.4154 k = 0.8750 0.1250 1.6250 band energies (ev): 10.4063 10.6654 10.8778 11.3119 11.6559 12.3342 12.9540 13.5521 13.6567 14.5049 19.0540 19.3259 22.3391 22.5395 26.0196 26.1739 28.3212 28.4156 k = 0.1250-0.6250 0.8750 band energies (ev): 10.4063 10.6654 10.8778 11.3119 11.6559 12.3342 12.9540 13.5521 13.6567 14.5049 19.0540 19.3259 22.3391 22.5395 26.0196 26.1739 28.3212 28.4156 k = 0.1250-0.6250 1.8750 band energies (ev): 9.3955 9.5451 10.6079 11.3310 12.0696 12.6591 12.7899 13.5012 13.5832 13.8263 14.3250 14.5237 28.1627 28.2802 31.5030 31.5751 32.3449 32.3968 k =-0.3750 0.6250 0.1250 band energies (ev): 10.0297 10.3511 11.0783 11.4495 11.6717 12.1381 12.5400 13.2321 13.2996 14.1278 15.3394 15.9192 24.1052 24.3124 29.7610 29.8518 32.9031 32.9749 k =-0.3750 0.6250 1.1250 band energies (ev): 10.0299 10.3508 11.0779 11.4519 11.6703 12.1387 12.5374 13.2467 13.2861 14.1279 15.3400 15.9190 24.1052 24.3124 29.7610 29.8518 32.9033 32.9748 k = 0.1250 0.6250 0.3750 band energies (ev): 10.0298 10.3510 11.0779 11.4521 11.6700 12.1381 12.5383 13.2386 13.2944 14.1278 15.3395 15.9191 24.1053 24.3124 29.7612 29.8517 32.9031 32.9748 k = 0.1250 0.6250 1.3750 band energies (ev): 10.3883 10.9602 11.0405 11.4883 11.6041 12.2659 12.5453 13.2239 13.3370 14.2125 17.7735 18.1097 21.2528 21.5431 27.2458 27.3739 34.3392 34.4018 k = 0.6250 0.3750 0.1250 band energies (ev): 10.0299 10.3508 11.0779 11.4519 11.6703 12.1387 12.5374 13.2467 13.2861 14.1279 15.3400 15.9190 24.1052 24.3124 29.7610 29.8518 32.9033 32.9748 k = 0.6250 0.3750 1.1250 band energies (ev): 10.0297 10.3511 11.0783 11.4495 11.6717 12.1381 12.5400 13.2321 13.2996 14.1278 15.3394 15.9192 24.1052 24.3124 29.7610 29.8518 32.9031 32.9749 k = 0.6250-0.1250 0.3750 band energies (ev): 10.0299 10.3508 11.0779 11.4519 11.6703 12.1387 12.5374 13.2467 13.2861 14.1279 15.3400 15.9190 24.1052 24.3124 29.7610 29.8518 32.9033 32.9748 k = 0.6250-0.1250 1.3750 band energies (ev): 10.3884 10.9617 11.0364 11.4977 11.5974 12.2625 12.5487 13.2329 13.3275 14.2129 17.7736 18.1097 21.2527 21.5431 27.2455 27.3740 34.3397 34.4014 k =-0.1250-0.3750 0.6250 band energies (ev): 10.0298 10.3510 11.0779 11.4521 11.6700 12.1381 12.5383 13.2386 13.2944 14.1278 15.3395 15.9191 24.1053 24.3124 29.7612 29.8517 32.9031 32.9748 k =-0.1250-0.3750 1.6250 band energies (ev): 8.5809 8.6288 11.2758 11.8498 11.9781 12.1585 12.5803 12.7952 12.9444 13.5888 13.7217 14.4993 27.1131 27.2806 32.6484 32.7163 39.6149 39.6715 k = 0.1250 0.1250-0.8750 band energies (ev): 9.7953 10.1909 10.2078 10.8865 12.9002 13.3336 13.6229 13.6927 14.1129 14.5799 16.8008 17.0445 24.9882 25.1852 26.3854 26.4787 30.0990 30.1129 k = 0.1250 0.1250 0.1250 band energies (ev): 5.8330 5.8724 11.5990 11.8256 11.8954 12.4173 12.6608 12.7472 12.9099 12.9420 13.5954 13.6187 35.2104 35.2414 38.9977 39.1104 41.0028 41.0226 k =-0.8750 0.1250-0.1250 band energies (ev): 9.7961 10.1904 10.2075 10.8866 12.8995 13.3345 13.6455 13.6654 14.1181 14.5789 16.8009 17.0446 24.9887 25.1850 26.3851 26.4789 30.0985 30.1133 k =-0.8750 0.1250 0.8750 band energies (ev): 9.7953 10.1909 10.2078 10.8865 12.9002 13.3336 13.6229 13.6927 14.1129 14.5799 16.8008 17.0445 24.9882 25.1852 26.3854 26.4787 30.0990 30.1129 k =-0.3750 1.1250-0.3750 band energies (ev): 10.3884 10.9617 11.0364 11.4977 11.5974 12.2625 12.5487 13.2329 13.3275 14.2129 17.7736 18.1097 21.2527 21.5431 27.2455 27.3740 34.3397 34.4014 k =-0.3750 1.1250 0.6250 band energies (ev): 10.0299 10.3508 11.0779 11.4519 11.6703 12.1387 12.5374 13.2467 13.2861 14.1279 15.3400 15.9190 24.1052 24.3124 29.7610 29.8518 32.9033 32.9748 k = 1.1250 0.3750-0.3750 band energies (ev): 10.3883 10.9602 11.0405 11.4883 11.6041 12.2659 12.5453 13.2239 13.3370 14.2125 17.7735 18.1097 21.2528 21.5431 27.2458 27.3739 34.3392 34.4018 k = 1.1250 0.3750 0.6250 band energies (ev): 10.0298 10.3510 11.0779 11.4521 11.6700 12.1381 12.5383 13.2386 13.2944 14.1278 15.3395 15.9191 24.1053 24.3124 29.7612 29.8517 32.9031 32.9748 the Fermi energy is 14.2805 ev Writing output data file ni_so.save Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation with spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 64 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0312500 k( 22) = ( 0.3750000 -0.1250000 1.3750000), wk = 0.0000000 k( 23) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3750000 1.3750000), wk = 0.0000000 k( 25) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0312500 k( 26) = ( -0.3750000 0.6250000 0.6250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 28) = ( 0.6250000 0.3750000 0.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0312500 k( 30) = ( -0.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 31) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 32) = ( 0.3750000 0.1250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.1250000 0.6250000), wk = 0.0312500 k( 34) = ( 0.1250000 0.1250000 1.6250000), wk = 0.0000000 k( 35) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 36) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 37) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 38) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 44) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 45) = ( 0.1250000 -0.6250000 0.8750000), wk = 0.0312500 k( 46) = ( 0.1250000 -0.6250000 1.8750000), wk = 0.0000000 k( 47) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 48) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 54) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0312500 k( 56) = ( -0.1250000 -0.3750000 1.6250000), wk = 0.0000000 k( 57) = ( 0.1250000 0.1250000 -0.8750000), wk = 0.0312500 k( 58) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 59) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 60) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 61) = ( -0.3750000 1.1250000 -0.3750000), wk = 0.0312500 k( 62) = ( -0.3750000 1.1250000 0.6250000), wk = 0.0000000 k( 63) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 64) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.rel-pbe-nd-rrkjus.UPF MD5 check sum: 8b1287ef4872018f5af50ee2abd2a985 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_1u To be done Representation 2 1 modes -B_2u To be done Representation 3 1 modes -B_3u To be done Alpha used in Ewald sum = 2.8000 PHONON : 20.37s CPU 21.53s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23.2 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-04 iter # 2 total cpu time : 25.2 secs av.it.: 8.6 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.334E-04 iter # 3 total cpu time : 26.9 secs av.it.: 7.9 thresh= 0.578E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-08 iter # 4 total cpu time : 28.6 secs av.it.: 8.2 thresh= 0.577E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-10 iter # 5 total cpu time : 30.7 secs av.it.: 7.8 thresh= 0.674E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-11 iter # 6 total cpu time : 32.2 secs av.it.: 8.0 thresh= 0.138E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.936E-13 iter # 7 total cpu time : 33.7 secs av.it.: 8.5 thresh= 0.306E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 35.5 secs av.it.: 4.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-05 iter # 2 total cpu time : 37.4 secs av.it.: 8.6 thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 iter # 3 total cpu time : 39.0 secs av.it.: 8.6 thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-08 iter # 4 total cpu time : 40.5 secs av.it.: 8.1 thresh= 0.328E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.616E-11 iter # 5 total cpu time : 42.3 secs av.it.: 7.9 thresh= 0.248E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.492E-12 iter # 6 total cpu time : 44.0 secs av.it.: 8.1 thresh= 0.701E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.276E-13 iter # 7 total cpu time : 45.6 secs av.it.: 8.3 thresh= 0.166E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.245E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 47.6 secs av.it.: 4.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-05 iter # 2 total cpu time : 49.5 secs av.it.: 8.6 thresh= 0.262E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-06 iter # 3 total cpu time : 51.3 secs av.it.: 8.5 thresh= 0.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.110E-08 iter # 4 total cpu time : 52.9 secs av.it.: 8.1 thresh= 0.331E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-11 iter # 5 total cpu time : 54.9 secs av.it.: 7.9 thresh= 0.296E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.763E-12 iter # 6 total cpu time : 56.4 secs av.it.: 8.1 thresh= 0.874E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-13 iter # 7 total cpu time : 57.9 secs av.it.: 8.4 thresh= 0.194E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.443E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 6.413833 [THz] = 213.942454 [cm-1] omega( 2) = 6.415035 [THz] = 213.982539 [cm-1] omega( 3) = 8.495350 [THz] = 283.374371 [cm-1] ************************************************************************** Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: omega( 1 - 1) = 213.9 [cm-1] --> B_2u omega( 2 - 2) = 214.0 [cm-1] --> B_3u omega( 3 - 3) = 283.4 [cm-1] --> B_1u init_run : 1.35s CPU 1.40s WALL ( 1 calls) electrons : 6.02s CPU 6.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 6.01s CPU 6.43s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 2 calls) newd : 0.32s CPU 0.33s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 960 calls) cegterg : 5.52s CPU 5.88s WALL ( 66 calls) Called by *egterg: h_psi : 2.89s CPU 3.09s WALL ( 1035 calls) s_psi : 3.40s CPU 3.72s WALL ( 14327 calls) g_psi : 0.13s CPU 0.15s WALL ( 905 calls) cdiaghg : 1.50s CPU 1.60s WALL ( 969 calls) Called by h_psi: add_vuspsi : 1.44s CPU 1.67s WALL ( 7345 calls) General routines calbec : 2.16s CPU 2.11s WALL ( 15927 calls) fft : 0.37s CPU 0.41s WALL ( 1132 calls) ffts : 0.01s CPU 0.02s WALL ( 296 calls) fftw : 11.69s CPU 12.46s WALL ( 347228 calls) interpolate : 0.01s CPU 0.01s WALL ( 8 calls) davcio : 0.12s CPU 1.92s WALL ( 3799 calls) PHONON : 53.10s CPU 58.38s WALL INITIALIZATION: phq_setup : 0.25s CPU 0.26s WALL ( 1 calls) phq_init : 10.86s CPU 11.26s WALL ( 1 calls) phq_init : 10.86s CPU 11.26s WALL ( 1 calls) set_drhoc : 0.61s CPU 0.63s WALL ( 3 calls) init_vloc : 0.01s CPU 0.00s WALL ( 2 calls) init_us_1 : 2.06s CPU 2.13s WALL ( 2 calls) newd : 0.32s CPU 0.33s WALL ( 2 calls) dvanqq : 0.95s CPU 1.01s WALL ( 1 calls) drho : 8.64s CPU 8.94s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.94s CPU 0.98s WALL ( 1 calls) phqscf : 32.72s CPU 36.83s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 32.72s CPU 36.83s WALL ( 1 calls) solve_linter : 32.05s CPU 35.99s WALL ( 3 calls) drhodv : 0.66s CPU 0.67s WALL ( 3 calls) dynmat0 : 0.94s CPU 0.98s WALL ( 1 calls) dynmat_us : 0.49s CPU 0.51s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.45s CPU 0.46s WALL ( 1 calls) dynmat_us : 0.49s CPU 0.51s WALL ( 1 calls) addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 32.72s CPU 36.83s WALL ( 1 calls) solve_linter : 32.05s CPU 35.99s WALL ( 3 calls) solve_linter : 32.05s CPU 35.99s WALL ( 3 calls) dvqpsi_us : 1.30s CPU 1.34s WALL ( 96 calls) ortho : 0.58s CPU 0.60s WALL ( 672 calls) cgsolve : 18.57s CPU 19.84s WALL ( 672 calls) incdrhoscf : 1.82s CPU 1.99s WALL ( 672 calls) addusddens : 3.66s CPU 3.81s WALL ( 24 calls) vpsifft : 1.08s CPU 1.17s WALL ( 576 calls) dv_of_drho : 0.90s CPU 1.00s WALL ( 21 calls) mix_pot : 0.18s CPU 0.35s WALL ( 21 calls) symdvscf : 0.23s CPU 0.24s WALL ( 21 calls) newdq : 2.90s CPU 3.00s WALL ( 21 calls) adddvscf : 0.42s CPU 0.51s WALL ( 576 calls) drhodvus : 0.00s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 1.30s CPU 1.34s WALL ( 96 calls) dvqpsi_us_on : 1.01s CPU 1.03s WALL ( 96 calls) cgsolve : 18.57s CPU 19.84s WALL ( 672 calls) ch_psi : 18.19s CPU 19.43s WALL ( 6310 calls) ch_psi : 18.19s CPU 19.43s WALL ( 6310 calls) h_psiq : 15.38s CPU 16.28s WALL ( 6310 calls) last : 2.74s CPU 3.08s WALL ( 6310 calls) h_psiq : 15.38s CPU 16.28s WALL ( 6310 calls) firstfft : 6.08s CPU 6.49s WALL ( 58999 calls) secondfft : 4.36s CPU 4.54s WALL ( 58999 calls) add_vuspsi : 1.44s CPU 1.67s WALL ( 7345 calls) incdrhoscf : 1.82s CPU 1.99s WALL ( 672 calls) drhodvus : 0.00s CPU 0.01s WALL ( 3 calls) General routines calbec : 2.16s CPU 2.11s WALL ( 15927 calls) fft : 0.37s CPU 0.41s WALL ( 1132 calls) ffts : 0.01s CPU 0.02s WALL ( 296 calls) fftw : 11.69s CPU 12.46s WALL ( 347228 calls) cinterpolate : 0.06s CPU 0.09s WALL ( 180 calls) davcio : 0.12s CPU 1.92s WALL ( 3799 calls) write_rec : 0.06s CPU 0.15s WALL ( 24 calls) PHONON : 53.10s CPU 58.38s WALL This run was terminated on: 16:15:21 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/ni_so.scf.out0000644000175000017500000006232012341332531020327 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:13:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 61 6423 1411 331 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation with spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.rel-pbe-nd-rrkjus.UPF MD5 check sum: 7e778555a9140027a2981034861e5d4c Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 12) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 13) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 20) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.09 Mb ( 179, 34) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.914207 magnetization : 4.457103 0.000000 0.000000 magnetization/charge: 0.500000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 4.457103 90.000000 0.000000 ============================================================================== Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 22.9 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.524829 magnetization : 2.472441 0.000000 0.000000 magnetization/charge: 0.290028 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 2.472441 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 2.9 secs total energy = -90.41700484 Ry Harris-Foulkes estimate = -90.58665956 Ry estimated scf accuracy < 0.60337362 Ry total magnetization = 1.62 0.00 0.00 Bohr mag/cell absolute magnetization = 1.63 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.727714 magnetization : 1.914405 0.000000 0.000000 magnetization/charge: 0.219348 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 1.914405 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 3.8 secs total energy = -90.54628246 Ry Harris-Foulkes estimate = -90.84925333 Ry estimated scf accuracy < 0.82502044 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.74 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 1.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.735980 magnetization : 0.625158 0.000000 0.000000 magnetization/charge: 0.071561 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.625158 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 4.6 secs total energy = -90.68988003 Ry Harris-Foulkes estimate = -90.67048680 Ry estimated scf accuracy < 0.02632169 Ry total magnetization = 0.83 0.00 0.00 Bohr mag/cell absolute magnetization = 0.98 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 1.6 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.734344 magnetization : 0.751202 0.000000 0.000000 magnetization/charge: 0.086005 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.751202 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 5.4 secs total energy = -90.69738287 Ry Harris-Foulkes estimate = -90.69722505 Ry estimated scf accuracy < 0.00103639 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.81 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 3.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739373 magnetization : 0.718856 0.000000 0.000000 magnetization/charge: 0.082255 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.718856 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 6.3 secs total energy = -90.69765911 Ry Harris-Foulkes estimate = -90.69766442 Ry estimated scf accuracy < 0.00009784 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-07, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738342 magnetization : 0.724816 0.000000 0.000000 magnetization/charge: 0.082947 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.724816 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 7.2 secs total energy = -90.69769883 Ry Harris-Foulkes estimate = -90.69769576 Ry estimated scf accuracy < 0.00001395 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-07, avg # of iterations = 1.2 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738099 magnetization : 0.728597 0.000000 0.000000 magnetization/charge: 0.083382 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.728597 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 8.0 secs total energy = -90.69770054 Ry Harris-Foulkes estimate = -90.69769969 Ry estimated scf accuracy < 0.00000223 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 1.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738089 magnetization : 0.729414 0.000000 0.000000 magnetization/charge: 0.083475 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729414 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 8.8 secs total energy = -90.69770108 Ry Harris-Foulkes estimate = -90.69770103 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 2.3 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738097 magnetization : 0.729246 0.000000 0.000000 magnetization/charge: 0.083456 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729246 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 9.7 secs total energy = -90.69770109 Ry Harris-Foulkes estimate = -90.69770108 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.6 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738097 magnetization : 0.729263 0.000000 0.000000 magnetization/charge: 0.083458 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729263 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 10.5 secs total energy = -90.69770109 Ry Harris-Foulkes estimate = -90.69770109 Ry estimated scf accuracy < 4.6E-11 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-13, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738098 magnetization : 0.729241 0.000000 0.000000 magnetization/charge: 0.083455 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729241 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 11.3 secs total energy = -90.69770109 Ry Harris-Foulkes estimate = -90.69770109 Ry estimated scf accuracy < 2.6E-11 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell iteration # 12 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-13, avg # of iterations = 1.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738099 magnetization : 0.729238 0.000000 0.000000 magnetization/charge: 0.083455 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.729238 90.000000 0.000000 ============================================================================== total cpu time spent up to now is 12.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8328 5.8724 11.5982 11.8247 11.8946 12.4178 12.6611 12.7476 12.9093 12.9418 13.5967 13.6201 35.2130 35.2383 38.9931 39.1148 41.0027 41.0259 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5809 8.6285 11.2753 11.8473 11.9784 12.1582 12.5835 12.8003 12.9379 13.5831 13.7286 14.4998 27.1130 27.2805 32.6483 32.7161 39.6132 39.6730 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6832 10.1796 11.5340 11.9966 12.1411 12.2292 12.7435 12.8074 13.5962 14.4650 15.5041 15.8937 20.5189 20.9041 33.7434 33.7521 36.0308 36.1018 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3417 7.3661 11.2034 11.9713 12.0393 12.1828 12.7045 12.8450 13.0270 13.1834 13.4940 13.9257 31.2732 31.3757 36.2543 36.3337 36.7634 36.8194 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3947 9.5455 10.6077 11.3312 12.0688 12.6598 12.7891 13.5005 13.5841 13.8257 14.3261 14.5245 28.1622 28.2804 31.5036 31.5742 32.3428 32.3988 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.4040 10.6646 10.8806 11.3126 11.6547 12.3334 12.9546 13.5578 13.6511 14.5059 19.0540 19.3256 22.3389 22.5396 26.0186 26.1746 28.3200 28.4167 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0295 10.3511 11.0776 11.4487 11.6722 12.1388 12.5390 13.2327 13.2995 14.1289 15.3389 15.9199 24.1050 24.3125 29.7606 29.8520 32.9029 32.9749 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7935 10.1909 10.2096 10.8864 12.8998 13.3326 13.6226 13.6924 14.1141 14.5808 16.8014 17.0438 24.9877 25.1855 26.3842 26.4798 30.0967 30.1150 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0592 9.3337 11.7982 11.8983 12.3469 12.5511 12.6466 12.6734 13.3572 13.4110 14.2020 14.2515 23.0167 23.2911 36.9066 37.0615 39.1981 39.2496 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3885 10.9613 11.0349 11.4997 11.5970 12.2625 12.5476 13.2341 13.3269 14.2139 17.7732 18.1100 21.2526 21.5431 27.2449 27.3745 34.3378 34.4031 k =-0.1250-0.3750 0.3750 ( 171 PWs) bands (ev): 8.5810 8.6285 11.2755 11.8482 11.9782 12.1579 12.5816 12.7941 12.9456 13.5898 13.7211 14.5004 27.1131 27.2805 32.6483 32.7161 39.6134 39.6729 k = 0.6250 0.3750-0.3750 ( 172 PWs) bands (ev): 9.6832 10.1796 11.5370 11.9745 12.1584 12.2405 12.7080 12.8335 13.5959 14.4649 15.5047 15.8934 20.5189 20.9041 33.7435 33.7521 36.0307 36.1019 k = 0.3750 0.1250-0.1250 ( 169 PWs) bands (ev): 7.3418 7.3661 11.2026 11.9742 12.0391 12.1833 12.6878 12.8720 13.0153 13.1782 13.4993 13.9246 31.2731 31.3758 36.2542 36.3338 36.7633 36.8195 k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev): 9.3948 9.5455 10.6070 11.3319 12.0705 12.6489 12.7995 13.4882 13.6000 13.8172 14.3339 14.5202 28.1622 28.2805 31.5041 31.5739 32.3429 32.3987 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.4046 10.6649 10.8796 11.3121 11.6557 12.3340 12.9529 13.5517 13.6577 14.5059 19.0545 19.3253 22.3389 22.5396 26.0189 26.1745 28.3200 28.4167 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.4043 10.6646 10.8812 11.3112 11.6547 12.3358 12.9521 13.5539 13.6557 14.5059 19.0541 19.3254 22.3391 22.5395 26.0186 26.1745 28.3200 28.4167 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.0295 10.3511 11.0773 11.4510 11.6705 12.1391 12.5372 13.2391 13.2942 14.1288 15.3390 15.9197 24.1051 24.3125 29.7607 29.8520 32.9029 32.9749 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.0296 10.3509 11.0771 11.4510 11.6710 12.1396 12.5363 13.2475 13.2857 14.1290 15.3396 15.9196 24.1050 24.3125 29.7606 29.8520 32.9030 32.9749 k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev): 9.7942 10.1901 10.2094 10.8869 12.8992 13.3333 13.6451 13.6652 14.1192 14.5798 16.8018 17.0437 24.9882 25.1854 26.3841 26.4798 30.0966 30.1151 k = 1.1250 0.3750-0.3750 ( 176 PWs) bands (ev): 10.3881 10.9599 11.0391 11.4903 11.6038 12.2658 12.5442 13.2250 13.3363 14.2136 17.7732 18.1100 21.2528 21.5431 27.2450 27.3745 34.3377 34.4032 the Fermi energy is 14.2816 ev ! total energy = -90.69770109 Ry Harris-Foulkes estimate = -90.69770109 Ry estimated scf accuracy < 4.7E-13 Ry The total energy is the sum of the following terms: one-electron contribution = -1.63692507 Ry hartree contribution = 15.23265433 Ry xc contribution = -35.34793474 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00020127 Ry total magnetization = 0.69 0.00 0.00 Bohr mag/cell absolute magnetization = 0.78 Bohr mag/cell convergence has been achieved in 12 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file ni_so.save init_run : 1.44s CPU 1.57s WALL ( 1 calls) electrons : 9.69s CPU 10.33s WALL ( 1 calls) forces : 0.42s CPU 0.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.12s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 4.20s CPU 4.55s WALL ( 12 calls) sum_band : 2.94s CPU 3.06s WALL ( 12 calls) v_of_rho : 0.52s CPU 0.56s WALL ( 13 calls) newd : 2.04s CPU 2.13s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 520 calls) cegterg : 3.72s CPU 3.93s WALL ( 240 calls) Called by *egterg: h_psi : 2.34s CPU 2.50s WALL ( 746 calls) s_psi : 0.29s CPU 0.27s WALL ( 746 calls) g_psi : 0.06s CPU 0.09s WALL ( 486 calls) cdiaghg : 0.66s CPU 0.63s WALL ( 726 calls) Called by h_psi: add_vuspsi : 0.22s CPU 0.23s WALL ( 746 calls) General routines calbec : 0.19s CPU 0.19s WALL ( 1006 calls) fft : 0.22s CPU 0.24s WALL ( 638 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 1.53s CPU 1.68s WALL ( 48864 calls) interpolate : 0.04s CPU 0.05s WALL ( 100 calls) davcio : 0.03s CPU 0.10s WALL ( 760 calls) PWSCF : 11.74s CPU 12.70s WALL This run was terminated on: 16:13:47 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/ni.phG.out0000644000175000017500000003430412341332531017572 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:12:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 61 6423 1411 331 Check: negative/imaginary core charge= -0.000020 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation without spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 16 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 12) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 13) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 20) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 3.68s CPU 3.84s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 4.6 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 5.4 secs av.it.: 7.3 thresh= 0.169E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 6.1 secs av.it.: 6.7 thresh= 0.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 6.8 secs av.it.: 6.5 thresh= 0.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.184E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 7.6 secs av.it.: 7.1 thresh= 0.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.239E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 8.9 secs av.it.: 7.2 thresh= 0.155E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 9.7 secs av.it.: 7.5 thresh= 0.377E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.4039E-27 -0.8470E-21 Pert. # 2: Fermi energy shift (Ry) = -0.2732E-27 0.2873E-21 iter # 1 total cpu time : 11.2 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.714E-06 Pert. # 1: Fermi energy shift (Ry) = 0.2903E-27 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.4618E-29 -0.3921E-24 iter # 2 total cpu time : 12.8 secs av.it.: 8.4 thresh= 0.845E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1010E-27 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.1800E-27 0.2742E-23 iter # 3 total cpu time : 14.7 secs av.it.: 7.5 thresh= 0.565E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-09 Pert. # 1: Fermi energy shift (Ry) = -0.1010E-27 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.2157E-28 -0.3326E-24 iter # 4 total cpu time : 16.2 secs av.it.: 7.5 thresh= 0.172E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.458E-12 Pert. # 1: Fermi energy shift (Ry) = -0.2019E-27 -0.8272E-24 Pert. # 2: Fermi energy shift (Ry) = 0.2897E-28 -0.2760E-24 iter # 5 total cpu time : 18.3 secs av.it.: 8.0 thresh= 0.677E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.596E-14 Pert. # 1: Fermi energy shift (Ry) = 0.1010E-27 0.2482E-23 Pert. # 2: Fermi energy shift (Ry) = 0.2915E-28 -0.2720E-24 iter # 6 total cpu time : 19.9 secs av.it.: 8.4 thresh= 0.772E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.355E-15 Pert. # 1: Fermi energy shift (Ry) = 0.1010E-27 -0.1654E-23 Pert. # 2: Fermi energy shift (Ry) = -0.7184E-28 -0.2718E-24 iter # 7 total cpu time : 21.5 secs av.it.: 8.4 thresh= 0.188E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.493879 [THz] = -16.474041 [cm-1] omega( 2) = -0.493879 [THz] = -16.474041 [cm-1] omega( 3) = -0.493874 [THz] = -16.473878 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: omega( 1 - 1) = -16.5 [cm-1] --> A_2u X_4' M_4' I omega( 2 - 3) = -16.5 [cm-1] --> E_u X_5' M_5' I PHONON : 18.87s CPU 21.70s WALL INITIALIZATION: phq_setup : 0.24s CPU 0.26s WALL ( 1 calls) phq_init : 2.19s CPU 2.27s WALL ( 1 calls) phq_init : 2.19s CPU 2.27s WALL ( 1 calls) set_drhoc : 0.64s CPU 0.66s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.69s CPU 0.71s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) dvanqq : 0.23s CPU 0.24s WALL ( 1 calls) drho : 1.09s CPU 1.13s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.56s CPU 0.58s WALL ( 1 calls) phqscf : 15.18s CPU 17.85s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 15.18s CPU 17.85s WALL ( 1 calls) solve_linter : 15.08s CPU 17.73s WALL ( 2 calls) drhodv : 0.09s CPU 0.10s WALL ( 2 calls) dynmat0 : 0.56s CPU 0.58s WALL ( 1 calls) dynmat_us : 0.10s CPU 0.10s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.46s CPU 0.48s WALL ( 1 calls) dynmat_us : 0.10s CPU 0.10s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 15.18s CPU 17.85s WALL ( 1 calls) solve_linter : 15.08s CPU 17.73s WALL ( 2 calls) solve_linter : 15.08s CPU 17.73s WALL ( 2 calls) dvqpsi_us : 0.31s CPU 0.36s WALL ( 60 calls) ortho : 0.20s CPU 0.22s WALL ( 420 calls) cgsolve : 8.70s CPU 9.31s WALL ( 420 calls) incdrhoscf : 0.98s CPU 1.05s WALL ( 420 calls) addusddens : 0.61s CPU 0.65s WALL ( 16 calls) vpsifft : 0.62s CPU 0.70s WALL ( 360 calls) dv_of_drho : 0.94s CPU 1.02s WALL ( 21 calls) mix_pot : 0.20s CPU 0.88s WALL ( 14 calls) ef_shift : 0.02s CPU 0.03s WALL ( 16 calls) localdos : 0.20s CPU 0.21s WALL ( 2 calls) symdvscf : 0.37s CPU 0.39s WALL ( 14 calls) newdq : 0.53s CPU 0.56s WALL ( 14 calls) adddvscf : 0.13s CPU 0.12s WALL ( 360 calls) drhodvus : 0.01s CPU 0.01s WALL ( 2 calls) dvqpsi_us : 0.31s CPU 0.36s WALL ( 60 calls) dvqpsi_us_on : 0.14s CPU 0.17s WALL ( 60 calls) cgsolve : 8.70s CPU 9.31s WALL ( 420 calls) ch_psi : 8.51s CPU 9.10s WALL ( 3646 calls) ch_psi : 8.51s CPU 9.10s WALL ( 3646 calls) h_psiq : 7.50s CPU 7.97s WALL ( 3646 calls) last : 0.96s CPU 1.08s WALL ( 3646 calls) h_psiq : 7.50s CPU 7.97s WALL ( 3646 calls) firstfft : 3.31s CPU 3.61s WALL ( 34249 calls) secondfft : 2.34s CPU 2.51s WALL ( 34249 calls) add_vuspsi : 0.38s CPU 0.35s WALL ( 3646 calls) incdrhoscf : 0.98s CPU 1.05s WALL ( 420 calls) drhodvus : 0.01s CPU 0.01s WALL ( 2 calls) General routines calbec : 0.62s CPU 0.70s WALL ( 8672 calls) fft : 0.42s CPU 0.44s WALL ( 1159 calls) ffts : 0.06s CPU 0.07s WALL ( 1125 calls) fftw : 5.40s CPU 5.86s WALL ( 177028 calls) cinterpolate : 0.09s CPU 0.10s WALL ( 188 calls) davcio : 0.15s CPU 1.67s WALL ( 1930 calls) write_rec : 0.04s CPU 0.13s WALL ( 16 calls) PHONON : 18.87s CPU 21.70s WALL This run was terminated on: 16:12:51 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/ni.scf.out0000644000175000017500000006415412341332531017635 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:12:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 61 6423 1411 331 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation without spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 12) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 13) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 20) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 18, 2, 18) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.914567 magnetization : 0.000000 4.457284 0.000000 magnetization/charge: 0.000000 0.500000 0.000000 polar coord.: r, theta, phi [deg] : 4.457284 90.000000 90.000000 ============================================================================== Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 17.1 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.526114 magnetization : 0.000000 2.473004 0.000000 magnetization/charge: 0.000000 0.290051 0.000000 polar coord.: r, theta, phi [deg] : 2.473004 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 1.8 secs total energy = -85.61976875 Ry Harris-Foulkes estimate = -85.78370169 Ry estimated scf accuracy < 0.59971802 Ry total magnetization = 0.00 1.62 0.00 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.728386 magnetization : 0.000000 1.915008 0.000000 magnetization/charge: 0.000000 0.219400 0.000000 polar coord.: r, theta, phi [deg] : 1.915008 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 2.4 secs total energy = -85.74815624 Ry Harris-Foulkes estimate = -86.04363284 Ry estimated scf accuracy < 0.80818068 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.734672 magnetization : 0.000000 0.685571 0.000000 magnetization/charge: 0.000000 0.078488 0.000000 polar coord.: r, theta, phi [deg] : 0.685571 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 2.8 secs total energy = -85.88839494 Ry Harris-Foulkes estimate = -85.86946715 Ry estimated scf accuracy < 0.02469975 Ry total magnetization = 0.00 0.86 0.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.5 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.735772 magnetization : 0.000000 0.728669 0.000000 magnetization/charge: 0.000000 0.083412 0.000000 polar coord.: r, theta, phi [deg] : 0.728669 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 3.3 secs total energy = -85.89653344 Ry Harris-Foulkes estimate = -85.89640673 Ry estimated scf accuracy < 0.00054177 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-06, avg # of iterations = 2.8 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739437 magnetization : 0.000000 0.733385 0.000000 magnetization/charge: 0.000000 0.083917 0.000000 polar coord.: r, theta, phi [deg] : 0.733385 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 3.9 secs total energy = -85.89674715 Ry Harris-Foulkes estimate = -85.89669690 Ry estimated scf accuracy < 0.00002095 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739150 magnetization : 0.000000 0.729293 0.000000 magnetization/charge: 0.000000 0.083451 0.000000 polar coord.: r, theta, phi [deg] : 0.729293 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 4.4 secs total energy = -85.89676737 Ry Harris-Foulkes estimate = -85.89676402 Ry estimated scf accuracy < 0.00000491 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 1.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.738981 magnetization : 0.000000 0.733772 0.000000 magnetization/charge: 0.000000 0.083965 0.000000 polar coord.: r, theta, phi [deg] : 0.733772 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 4.9 secs total energy = -85.89676953 Ry Harris-Foulkes estimate = -85.89676882 Ry estimated scf accuracy < 0.00000107 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.2 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739177 magnetization : 0.000000 0.730310 0.000000 magnetization/charge: 0.000000 0.083567 0.000000 polar coord.: r, theta, phi [deg] : 0.730310 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 5.4 secs total energy = -85.89676966 Ry Harris-Foulkes estimate = -85.89676977 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.2 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739026 magnetization : 0.000000 0.733000 0.000000 magnetization/charge: 0.000000 0.083877 0.000000 polar coord.: r, theta, phi [deg] : 0.733000 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 5.9 secs total energy = -85.89676981 Ry Harris-Foulkes estimate = -85.89676970 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739047 magnetization : 0.000000 0.732641 0.000000 magnetization/charge: 0.000000 0.083835 0.000000 polar coord.: r, theta, phi [deg] : 0.732641 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 6.5 secs total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 4.0E-09 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 11 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-11, avg # of iterations = 1.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739046 magnetization : 0.000000 0.732678 0.000000 magnetization/charge: 0.000000 0.083840 0.000000 polar coord.: r, theta, phi [deg] : 0.732678 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 6.9 secs total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 9.5E-11 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 12 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-13, avg # of iterations = 1.4 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739045 magnetization : 0.000000 0.732691 0.000000 magnetization/charge: 0.000000 0.083841 0.000000 polar coord.: r, theta, phi [deg] : 0.732691 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 7.4 secs total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 6.4E-12 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 13 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.1 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 8.739045 magnetization : 0.000000 0.732691 0.000000 magnetization/charge: 0.000000 0.083841 0.000000 polar coord.: r, theta, phi [deg] : 0.732691 90.000000 90.000000 ============================================================================== total cpu time spent up to now is 7.8 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8245 5.8691 11.5861 11.8445 11.8445 12.4414 12.7266 12.7266 12.8767 12.8767 13.5943 13.5943 35.2154 35.2396 38.9858 39.1149 41.0571 41.0571 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 36.0975 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0495 9.3301 11.8388 11.8388 12.3406 12.5970 12.5970 12.6754 13.3545 13.3545 14.2216 14.2216 23.0055 23.2883 36.9017 37.0640 39.2803 39.2803 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 8.5760 8.6214 11.2604 11.8472 11.9888 12.1422 12.5911 12.7665 12.9254 13.5913 13.6868 14.4941 27.1066 27.2783 32.6468 32.7147 39.6089 39.6745 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 9.6700 10.1807 11.5294 11.9963 12.1361 12.2060 12.7457 12.7903 13.5684 14.4652 15.4905 15.8884 20.5037 20.9014 33.7471 33.7528 36.0292 37.2115 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 7.3337 7.3627 11.1872 11.9947 12.0404 12.1506 12.7075 12.8314 13.0158 13.1524 13.4830 13.9135 31.2713 31.3758 36.2547 36.3334 36.7659 36.8252 k = 0.6250 0.1250-0.1250 ( 178 PWs) bands (ev): 9.3897 9.5393 10.5910 11.3395 12.0588 12.7030 12.7242 13.4952 13.5714 13.7975 14.3251 14.5126 28.1586 28.2786 31.5089 31.5783 32.3303 32.3843 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.3963 10.6511 10.8787 11.3192 11.6342 12.3413 12.9296 13.5295 13.6405 14.5087 19.0430 19.3202 22.3295 22.5344 26.0132 26.1700 28.3127 28.4085 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.0199 10.3483 11.0650 11.4389 11.6736 12.1542 12.5045 13.2468 13.2529 14.1294 15.3183 15.9155 24.0962 24.3089 29.7577 29.8492 32.8995 32.9695 k =-0.8750 0.1250-0.1250 ( 176 PWs) bands (ev): 9.7868 10.1746 10.2063 10.8927 12.8808 13.3187 13.6373 13.6496 14.1046 14.5799 16.7912 17.0376 24.9832 25.1826 26.3768 26.4723 30.0889 30.1026 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 10.3742 10.9676 11.0277 11.5077 11.5679 12.2770 12.5161 13.2421 13.2830 14.2140 17.7603 18.1048 21.2405 21.5392 27.2399 27.3701 34.3340 34.3960 the Fermi energy is 14.2797 ev ! total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 2.0E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06718650 Ry hartree contribution = 15.23678481 Ry xc contribution = -30.12083707 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00023673 Ry total magnetization = 0.00 0.69 0.00 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file ni.save init_run : 0.94s CPU 1.02s WALL ( 1 calls) electrons : 6.34s CPU 6.78s WALL ( 1 calls) forces : 0.16s CPU 0.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.10s CPU 0.13s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 3.77s CPU 4.00s WALL ( 13 calls) sum_band : 1.48s CPU 1.56s WALL ( 13 calls) v_of_rho : 0.56s CPU 0.61s WALL ( 14 calls) newd : 0.37s CPU 0.39s WALL ( 14 calls) mix_rho : 0.07s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 560 calls) cegterg : 3.60s CPU 3.78s WALL ( 260 calls) Called by *egterg: h_psi : 2.34s CPU 2.44s WALL ( 797 calls) s_psi : 0.08s CPU 0.10s WALL ( 797 calls) g_psi : 0.09s CPU 0.09s WALL ( 517 calls) cdiaghg : 0.55s CPU 0.68s WALL ( 777 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.11s WALL ( 797 calls) General routines calbec : 0.11s CPU 0.12s WALL ( 1077 calls) fft : 0.26s CPU 0.26s WALL ( 687 calls) ffts : 0.00s CPU 0.01s WALL ( 108 calls) fftw : 1.62s CPU 1.76s WALL ( 53104 calls) interpolate : 0.05s CPU 0.06s WALL ( 108 calls) davcio : 0.05s CPU 0.05s WALL ( 820 calls) PWSCF : 7.57s CPU 8.14s WALL This run was terminated on: 16:12:30 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/pt.scf.out0000644000175000017500000002605612341332531017651 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:11:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 583 241 73 9409 2421 411 bravais-lattice index = 2 lattice parameter (alat) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file: /home/giannozz/trunk/espresso/pseudo/Pt.rel-pbe-n-rrkjus.UPF MD5 check sum: f1163e321df7e874ff6c87b26313b9cd Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 Dense grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 2421 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) NL pseudopotentials 0.12 Mb ( 302, 26) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 9409) G-vector shells 0.00 Mb ( 147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 604, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) Arrays for rho mixing 3.30 Mb ( 27000, 8) Initial potential from superposition of free atoms starting charge 9.99986, renormalised to 10.00000 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 19.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.71E-05, avg # of iterations = 2.5 total cpu time spent up to now is 1.7 secs total energy = -90.21405578 Ry Harris-Foulkes estimate = -90.21462170 Ry estimated scf accuracy < 0.00190081 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 2.0 secs total energy = -90.21436289 Ry Harris-Foulkes estimate = -90.21450696 Ry estimated scf accuracy < 0.00031565 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.2 secs total energy = -90.21443726 Ry Harris-Foulkes estimate = -90.21443766 Ry estimated scf accuracy < 0.00002735 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 1.5 total cpu time spent up to now is 2.5 secs total energy = -90.21444000 Ry Harris-Foulkes estimate = -90.21444000 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2.7 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444012 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444012 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3.2 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444011 Ry estimated scf accuracy < 6.9E-12 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 3.5 secs total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444011 Ry estimated scf accuracy < 1.8E-12 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 3.7 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2230 k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 the Fermi energy is 16.9441 ev ! total energy = -90.21444011 Ry Harris-Foulkes estimate = -90.21444011 Ry estimated scf accuracy < 2.2E-15 Ry The total energy is the sum of the following terms: one-electron contribution = 16.16438156 Ry hartree contribution = 4.16682739 Ry xc contribution = -49.81526549 Ry ewald contribution = -60.72664999 Ry smearing contrib. (-TS) = -0.00373359 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file Pt_pbe.save init_run : 1.17s CPU 1.21s WALL ( 1 calls) electrons : 2.25s CPU 2.41s WALL ( 1 calls) forces : 0.12s CPU 0.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.60s CPU 0.64s WALL ( 10 calls) sum_band : 0.76s CPU 0.81s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.22s WALL ( 10 calls) newd : 0.67s CPU 0.69s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 44 calls) cegterg : 0.56s CPU 0.59s WALL ( 20 calls) Called by *egterg: h_psi : 0.38s CPU 0.41s WALL ( 66 calls) s_psi : 0.02s CPU 0.02s WALL ( 66 calls) g_psi : 0.02s CPU 0.01s WALL ( 44 calls) cdiaghg : 0.08s CPU 0.06s WALL ( 62 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.02s WALL ( 66 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 88 calls) fft : 0.14s CPU 0.14s WALL ( 315 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 0.29s CPU 0.30s WALL ( 4372 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) davcio : 0.00s CPU 0.01s WALL ( 64 calls) PWSCF : 3.65s CPU 3.91s WALL This run was terminated on: 16:11:51 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/ni.phX.out0000644000175000017500000012360612341332531017617 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:12:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 61 6423 1411 331 Check: negative/imaginary core charge= -0.000020 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 85 6423 1411 531 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation without spin-orbit celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 64 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 24) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 27) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 28) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 31) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 32) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 33) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 34) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 35) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 36) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 37) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 38) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 k( 44) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 45) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 46) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 k( 54) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 55) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 56) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 57) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 58) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 59) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 60) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 k( 63) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 k( 64) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 358, 18) NL pseudopotentials 0.05 Mb ( 179, 18) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.05 Mb ( 6423) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 358, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 18, 2, 18) Check: negative/imaginary core charge= -0.000020 0.000000 The potential is recalculated from file : /home/giannozz/tmp/_ph0/ni.save/charge-density.dat Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 0.9 secs per-process dynamical memory: 16.7 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.4 total cpu time spent up to now is 6.8 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): 5.8315 5.8622 11.5853 11.8440 11.8440 12.4421 12.7270 12.7270 12.8769 12.8769 13.5941 13.5941 35.2076 35.2477 38.9943 39.1066 41.0522 41.0522 k =-0.1250 0.1250 1.1250 band energies (ev): 9.7854 10.1727 10.2079 10.8947 12.8795 13.3189 13.6376 13.6516 14.1043 14.5795 16.7852 17.0429 24.9792 25.1865 26.3708 26.4782 30.0827 30.1088 k =-0.3750 0.3750-0.1250 band energies (ev): 8.5698 8.6279 11.2587 11.8467 11.9906 12.1420 12.5915 12.7665 12.9255 13.5912 13.6866 14.4941 27.1010 27.2838 32.6410 32.7206 39.6159 39.6677 k =-0.3750 0.3750 0.8750 band energies (ev): 10.3715 10.9708 11.0266 11.5090 11.5659 12.2791 12.5160 13.2421 13.2831 14.2137 17.7563 18.1084 21.2354 21.5440 27.2349 27.3751 34.3279 34.4021 k = 0.3750-0.3750 0.6250 band energies (ev): 9.6666 10.1844 11.5288 11.9959 12.1371 12.2037 12.7459 12.7930 13.5687 14.4648 15.4868 15.8912 20.4997 20.9051 33.7408 33.7593 36.0231 36.1036 k = 0.3750-0.3750 1.6250 band energies (ev): 9.0449 9.3354 11.8384 11.8384 12.3363 12.5973 12.5973 12.6794 13.3548 13.3548 14.2213 14.2213 23.0008 23.2928 36.9095 37.0565 39.2743 39.2743 k = 0.1250-0.1250 0.3750 band energies (ev): 7.3406 7.3561 11.1860 11.9959 12.0401 12.1502 12.7073 12.8317 13.0161 13.1526 13.4832 13.9132 31.2651 31.3820 36.2492 36.3390 36.7737 36.8177 k = 0.1250-0.1250 1.3750 band energies (ev): 9.3853 9.5443 10.5893 11.3412 12.0573 12.7046 12.7240 13.4955 13.5714 13.7957 14.3248 14.5137 28.1528 28.2843 31.5031 31.5842 32.3244 32.3902 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3853 9.5443 10.5893 11.3412 12.0573 12.7046 12.7240 13.4955 13.5714 13.7957 14.3248 14.5137 28.1528 28.2843 31.5031 31.5842 32.3244 32.3902 k =-0.1250 0.6250 1.1250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.6250-0.1250 0.8750 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.6250-0.1250 1.8750 band energies (ev): 9.3853 9.5443 10.5893 11.3412 12.0573 12.7046 12.7240 13.4955 13.5714 13.7957 14.3248 14.5137 28.1528 28.2843 31.5031 31.5842 32.3244 32.3902 k = 0.3750 0.1250 0.6250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.3750 0.1250 1.6250 band energies (ev): 8.5698 8.6279 11.2587 11.8467 11.9906 12.1420 12.5915 12.7665 12.9255 13.5912 13.6866 14.4941 27.1010 27.2838 32.6410 32.7206 39.6159 39.6677 k =-0.1250-0.8750 0.1250 band energies (ev): 9.7854 10.1727 10.2079 10.8947 12.8795 13.3189 13.6376 13.6516 14.1043 14.5795 16.7852 17.0429 24.9792 25.1865 26.3708 26.4782 30.0827 30.1088 k =-0.1250-0.8750 1.1250 band energies (ev): 9.7854 10.1727 10.2079 10.8947 12.8795 13.3189 13.6376 13.6516 14.1043 14.5795 16.7852 17.0429 24.9792 25.1865 26.3708 26.4782 30.0827 30.1088 k =-0.3750 0.3750 0.3750 band energies (ev): 9.0449 9.3354 11.8384 11.8384 12.3363 12.5973 12.5973 12.6794 13.3548 13.3548 14.2213 14.2213 23.0008 23.2928 36.9095 37.0565 39.2743 39.2743 k =-0.3750 0.3750 1.3750 band energies (ev): 9.6666 10.1844 11.5288 11.9959 12.1371 12.2037 12.7459 12.7930 13.5687 14.4648 15.4868 15.8912 20.4997 20.9051 33.7408 33.7593 36.0231 36.1036 k = 0.3750-0.3750 1.1250 band energies (ev): 10.3715 10.9708 11.0266 11.5090 11.5659 12.2791 12.5160 13.2421 13.2831 14.2137 17.7563 18.1084 21.2354 21.5440 27.2349 27.3751 34.3279 34.4021 k = 0.3750-0.3750 2.1250 band energies (ev): 8.5698 8.6279 11.2587 11.8467 11.9906 12.1420 12.5915 12.7665 12.9255 13.5912 13.6866 14.4941 27.1010 27.2838 32.6410 32.7206 39.6159 39.6677 k =-0.1250-0.3750-0.3750 band energies (ev): 8.5698 8.6279 11.2587 11.8467 11.9906 12.1420 12.5915 12.7665 12.9255 13.5912 13.6866 14.4941 27.1010 27.2838 32.6410 32.7206 39.6159 39.6677 k =-0.1250-0.3750 0.6250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.3750-0.1250-0.3750 band energies (ev): 8.5698 8.6279 11.2587 11.8467 11.9906 12.1420 12.5915 12.7665 12.9255 13.5912 13.6866 14.4941 27.1010 27.2838 32.6410 32.7206 39.6159 39.6677 k = 0.3750-0.1250 0.6250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.6250 0.3750 0.3750 band energies (ev): 9.6666 10.1844 11.5288 11.9959 12.1371 12.2037 12.7459 12.7930 13.5687 14.4648 15.4868 15.8912 20.4997 20.9051 33.7408 33.7593 36.0231 36.1036 k = 0.6250 0.3750 1.3750 band energies (ev): 9.6666 10.1844 11.5288 11.9959 12.1371 12.2037 12.7459 12.7930 13.5687 14.4648 15.4868 15.8912 20.4997 20.9051 33.7408 33.7593 36.0231 36.1036 k =-0.3750 0.6250 0.3750 band energies (ev): 9.6666 10.1844 11.5288 11.9959 12.1371 12.2037 12.7459 12.7930 13.5687 14.4648 15.4868 15.8912 20.4997 20.9051 33.7408 33.7593 36.0231 36.1036 k =-0.3750 0.6250 1.3750 band energies (ev): 9.6666 10.1844 11.5288 11.9959 12.1371 12.2037 12.7459 12.7930 13.5687 14.4648 15.4868 15.8912 20.4997 20.9051 33.7408 33.7593 36.0231 36.1036 k = 0.3750 0.1250 0.1250 band energies (ev): 7.3406 7.3561 11.1860 11.9959 12.0401 12.1502 12.7073 12.8317 13.0161 13.1526 13.4832 13.9132 31.2651 31.3820 36.2492 36.3390 36.7737 36.8177 k = 0.3750 0.1250 1.1250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k =-0.1250 0.3750 0.1250 band energies (ev): 7.3406 7.3561 11.1860 11.9959 12.0401 12.1502 12.7073 12.8317 13.0161 13.1526 13.4832 13.9132 31.2651 31.3820 36.2492 36.3390 36.7737 36.8177 k =-0.1250 0.3750 1.1250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.6250 0.1250-0.1250 band energies (ev): 9.3853 9.5443 10.5893 11.3412 12.0573 12.7046 12.7240 13.4955 13.5714 13.7957 14.3248 14.5137 28.1528 28.2843 31.5031 31.5842 32.3244 32.3902 k = 0.6250 0.1250 0.8750 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.1250-0.1250 0.6250 band energies (ev): 9.3853 9.5443 10.5893 11.3412 12.0573 12.7046 12.7240 13.4955 13.5714 13.7957 14.3248 14.5137 28.1528 28.2843 31.5031 31.5842 32.3244 32.3902 k = 0.1250-0.1250 1.6250 band energies (ev): 7.3406 7.3561 11.1860 11.9959 12.0401 12.1502 12.7073 12.8317 13.0161 13.1526 13.4832 13.9132 31.2651 31.3820 36.2492 36.3390 36.7737 36.8177 k = 0.8750 0.1250 0.6250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.8750 0.1250 1.6250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k =-0.1250 0.8750 0.6250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k =-0.1250 0.8750 1.6250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.8750 0.6250-0.1250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k = 0.8750 0.6250 0.8750 band energies (ev): 7.3406 7.3561 11.1860 11.9959 12.0401 12.1502 12.7073 12.8317 13.0161 13.1526 13.4832 13.9132 31.2651 31.3820 36.2492 36.3390 36.7737 36.8177 k =-0.1250 0.6250-0.8750 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k =-0.1250 0.6250 0.1250 band energies (ev): 9.3853 9.5443 10.5893 11.3412 12.0573 12.7046 12.7240 13.4955 13.5714 13.7957 14.3248 14.5137 28.1528 28.2843 31.5031 31.5842 32.3244 32.3902 k =-0.6250 0.8750-0.1250 band energies (ev): 10.3950 10.6491 10.8801 11.3215 11.6322 12.3436 12.9296 13.5296 13.6405 14.5084 19.0378 19.3251 22.3241 22.5397 26.0086 26.1746 28.3072 28.4140 k =-0.6250 0.8750 0.8750 band energies (ev): 7.3406 7.3561 11.1860 11.9959 12.0401 12.1502 12.7073 12.8317 13.0161 13.1526 13.4832 13.9132 31.2651 31.3820 36.2492 36.3390 36.7737 36.8177 k = 0.6250-0.1250 0.3750 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.6250-0.1250 1.3750 band energies (ev): 10.3715 10.9708 11.0266 11.5090 11.5659 12.2791 12.5160 13.2421 13.2831 14.2137 17.7563 18.1084 21.2354 21.5440 27.2349 27.3751 34.3279 34.4021 k = 0.1250 0.6250 0.3750 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.1250 0.6250 1.3750 band energies (ev): 10.3715 10.9708 11.0266 11.5090 11.5659 12.2791 12.5160 13.2421 13.2831 14.2137 17.7563 18.1084 21.2354 21.5440 27.2349 27.3751 34.3279 34.4021 k = 0.6250 0.3750 0.1250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.6250 0.3750 1.1250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.1250 0.3750-0.6250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k = 0.1250 0.3750 0.3750 band energies (ev): 8.5698 8.6279 11.2587 11.8467 11.9906 12.1420 12.5915 12.7665 12.9255 13.5912 13.6866 14.4941 27.1010 27.2838 32.6410 32.7206 39.6159 39.6677 k =-0.3750 0.6250 0.1250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k =-0.3750 0.6250 1.1250 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k =-0.8750 0.1250-0.1250 band energies (ev): 9.7854 10.1727 10.2079 10.8947 12.8795 13.3189 13.6376 13.6516 14.1043 14.5795 16.7852 17.0429 24.9792 25.1865 26.3708 26.4782 30.0827 30.1088 k =-0.8750 0.1250 0.8750 band energies (ev): 9.7854 10.1727 10.2079 10.8947 12.8795 13.3189 13.6376 13.6516 14.1043 14.5795 16.7852 17.0429 24.9792 25.1865 26.3708 26.4782 30.0827 30.1088 k = 0.1250-0.1250-0.8750 band energies (ev): 9.7854 10.1727 10.2079 10.8947 12.8795 13.3189 13.6376 13.6516 14.1043 14.5795 16.7852 17.0429 24.9792 25.1865 26.3708 26.4782 30.0827 30.1088 k = 0.1250-0.1250 0.1250 band energies (ev): 5.8315 5.8622 11.5853 11.8440 11.8440 12.4421 12.7270 12.7270 12.8769 12.8769 13.5941 13.5941 35.2076 35.2477 38.9943 39.1066 41.0522 41.0522 k = 1.1250 0.3750 0.3750 band energies (ev): 10.3715 10.9708 11.0266 11.5090 11.5659 12.2791 12.5160 13.2421 13.2831 14.2137 17.7563 18.1084 21.2354 21.5440 27.2349 27.3751 34.3279 34.4021 k = 1.1250 0.3750 1.3750 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 k =-0.3750 1.1250 0.3750 band energies (ev): 10.3715 10.9708 11.0266 11.5090 11.5659 12.2791 12.5160 13.2421 13.2831 14.2137 17.7563 18.1084 21.2354 21.5440 27.2349 27.3751 34.3279 34.4021 k =-0.3750 1.1250 1.3750 band energies (ev): 10.0161 10.3529 11.0631 11.4379 11.6755 12.1553 12.5043 13.2468 13.2531 14.1292 15.3159 15.9172 24.0908 24.3140 29.7522 29.8548 32.8935 32.9756 the Fermi energy is 14.2795 ev Writing output data file ni.save Fixed quantization axis for GGA: 0.000000 1.000000 0.000000 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation without spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 64 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0312500 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0312500 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0312500 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0312500 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 -0.3750000), wk = 0.0312500 k( 22) = ( -0.1250000 -0.3750000 0.6250000), wk = 0.0000000 k( 23) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0312500 k( 24) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 25) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0312500 k( 26) = ( 0.6250000 0.3750000 1.3750000), wk = 0.0000000 k( 27) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0312500 k( 28) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 29) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0312500 k( 30) = ( 0.3750000 0.1250000 1.1250000), wk = 0.0000000 k( 31) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0312500 k( 32) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 33) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 34) = ( 0.6250000 0.1250000 0.8750000), wk = 0.0000000 k( 35) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 36) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 37) = ( 0.8750000 0.1250000 0.6250000), wk = 0.0312500 k( 38) = ( 0.8750000 0.1250000 1.6250000), wk = 0.0000000 k( 39) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0312500 k( 40) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 41) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0312500 k( 42) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 43) = ( -0.1250000 0.6250000 -0.8750000), wk = 0.0312500 k( 44) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0000000 k( 45) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0312500 k( 46) = ( -0.6250000 0.8750000 0.8750000), wk = 0.0000000 k( 47) = ( 0.6250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.6250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0312500 k( 50) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 51) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0312500 k( 52) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 53) = ( 0.1250000 0.3750000 -0.6250000), wk = 0.0312500 k( 54) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 55) = ( -0.3750000 0.6250000 0.1250000), wk = 0.0312500 k( 56) = ( -0.3750000 0.6250000 1.1250000), wk = 0.0000000 k( 57) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 58) = ( -0.8750000 0.1250000 0.8750000), wk = 0.0000000 k( 59) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 60) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 61) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0312500 k( 62) = ( 1.1250000 0.3750000 1.3750000), wk = 0.0000000 k( 63) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0312500 k( 64) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -B_1u To be done Representation 2 1 modes -B_2u To be done Representation 3 1 modes -B_3u To be done Alpha used in Ewald sum = 2.8000 PHONON : 11.09s CPU 11.73s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.8 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.587E-04 iter # 2 total cpu time : 14.0 secs av.it.: 7.6 thresh= 0.766E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.338E-04 iter # 3 total cpu time : 15.1 secs av.it.: 7.1 thresh= 0.582E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.440E-08 iter # 4 total cpu time : 16.7 secs av.it.: 7.2 thresh= 0.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-10 iter # 5 total cpu time : 17.7 secs av.it.: 6.7 thresh= 0.624E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 iter # 6 total cpu time : 18.7 secs av.it.: 7.1 thresh= 0.112E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.717E-14 iter # 7 total cpu time : 19.8 secs av.it.: 7.5 thresh= 0.847E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-15 iter # 8 total cpu time : 21.4 secs av.it.: 7.6 thresh= 0.110E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 22.5 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-05 iter # 2 total cpu time : 23.7 secs av.it.: 7.9 thresh= 0.267E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-06 iter # 3 total cpu time : 24.9 secs av.it.: 7.7 thresh= 0.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-08 iter # 4 total cpu time : 26.3 secs av.it.: 7.2 thresh= 0.401E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-11 iter # 5 total cpu time : 27.5 secs av.it.: 7.3 thresh= 0.169E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.723E-13 iter # 6 total cpu time : 28.7 secs av.it.: 7.6 thresh= 0.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E-14 iter # 7 total cpu time : 30.0 secs av.it.: 8.1 thresh= 0.649E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.835E-16 iter # 8 total cpu time : 31.6 secs av.it.: 7.8 thresh= 0.914E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 32.8 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.711E-05 iter # 2 total cpu time : 34.1 secs av.it.: 7.9 thresh= 0.267E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-06 iter # 3 total cpu time : 35.4 secs av.it.: 7.7 thresh= 0.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-08 iter # 4 total cpu time : 37.5 secs av.it.: 7.3 thresh= 0.401E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.286E-11 iter # 5 total cpu time : 38.7 secs av.it.: 7.3 thresh= 0.169E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.723E-13 iter # 6 total cpu time : 39.9 secs av.it.: 7.6 thresh= 0.269E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-14 iter # 7 total cpu time : 41.2 secs av.it.: 8.1 thresh= 0.648E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.834E-16 iter # 8 total cpu time : 43.0 secs av.it.: 7.8 thresh= 0.913E-09 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** omega( 1) = 6.601361 [THz] = 220.197689 [cm-1] omega( 2) = 6.601391 [THz] = 220.198694 [cm-1] omega( 3) = 8.921608 [THz] = 297.592809 [cm-1] ************************************************************************** Mode symmetry, D_2h (mmm) [C_2h (2/m) ] magnetic point group: omega( 1 - 1) = 220.2 [cm-1] --> B_2u omega( 2 - 2) = 220.2 [cm-1] --> B_3u omega( 3 - 3) = 297.6 [cm-1] --> B_1u init_run : 0.85s CPU 0.89s WALL ( 1 calls) electrons : 5.61s CPU 5.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 5.61s CPU 5.94s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 2 calls) newd : 0.05s CPU 0.06s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 1056 calls) cegterg : 5.26s CPU 5.53s WALL ( 68 calls) Called by *egterg: h_psi : 2.77s CPU 2.90s WALL ( 1055 calls) s_psi : 1.25s CPU 1.41s WALL ( 15191 calls) g_psi : 0.11s CPU 0.15s WALL ( 923 calls) cdiaghg : 1.50s CPU 1.59s WALL ( 987 calls) Called by h_psi: add_vuspsi : 0.71s CPU 0.78s WALL ( 7739 calls) General routines calbec : 1.30s CPU 1.41s WALL ( 16887 calls) fft : 0.40s CPU 0.49s WALL ( 1264 calls) ffts : 0.02s CPU 0.02s WALL ( 320 calls) fftw : 12.66s CPU 13.86s WALL ( 370104 calls) interpolate : 0.00s CPU 0.00s WALL ( 8 calls) davcio : 0.18s CPU 2.65s WALL ( 4318 calls) PHONON : 37.35s CPU 43.12s WALL INITIALIZATION: phq_setup : 0.24s CPU 0.26s WALL ( 1 calls) phq_init : 2.98s CPU 3.11s WALL ( 1 calls) phq_init : 2.98s CPU 3.11s WALL ( 1 calls) set_drhoc : 0.64s CPU 0.66s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 1.43s CPU 1.48s WALL ( 2 calls) newd : 0.05s CPU 0.06s WALL ( 2 calls) dvanqq : 0.26s CPU 0.28s WALL ( 1 calls) drho : 1.78s CPU 1.86s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.62s CPU 0.64s WALL ( 1 calls) phqscf : 26.24s CPU 31.38s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 26.24s CPU 31.38s WALL ( 1 calls) solve_linter : 26.03s CPU 31.14s WALL ( 3 calls) drhodv : 0.20s CPU 0.22s WALL ( 3 calls) dynmat0 : 0.62s CPU 0.64s WALL ( 1 calls) dynmat_us : 0.15s CPU 0.16s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.47s CPU 0.48s WALL ( 1 calls) dynmat_us : 0.15s CPU 0.16s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 26.24s CPU 31.38s WALL ( 1 calls) solve_linter : 26.03s CPU 31.14s WALL ( 3 calls) solve_linter : 26.03s CPU 31.14s WALL ( 3 calls) dvqpsi_us : 0.55s CPU 0.58s WALL ( 96 calls) ortho : 0.32s CPU 0.42s WALL ( 768 calls) cgsolve : 16.95s CPU 18.60s WALL ( 768 calls) incdrhoscf : 1.94s CPU 2.07s WALL ( 768 calls) addusddens : 1.28s CPU 1.35s WALL ( 27 calls) vpsifft : 1.26s CPU 1.43s WALL ( 672 calls) dv_of_drho : 1.02s CPU 1.22s WALL ( 24 calls) mix_pot : 0.23s CPU 0.46s WALL ( 24 calls) symdvscf : 0.27s CPU 0.28s WALL ( 24 calls) newdq : 0.99s CPU 1.09s WALL ( 24 calls) adddvscf : 0.19s CPU 0.24s WALL ( 672 calls) drhodvus : 0.00s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 0.55s CPU 0.58s WALL ( 96 calls) dvqpsi_us_on : 0.26s CPU 0.26s WALL ( 96 calls) cgsolve : 16.95s CPU 18.60s WALL ( 768 calls) ch_psi : 16.51s CPU 18.13s WALL ( 6684 calls) ch_psi : 16.51s CPU 18.13s WALL ( 6684 calls) h_psiq : 14.56s CPU 16.00s WALL ( 6684 calls) last : 1.83s CPU 2.04s WALL ( 6684 calls) h_psiq : 14.56s CPU 16.00s WALL ( 6684 calls) firstfft : 6.65s CPU 7.34s WALL ( 62707 calls) secondfft : 4.64s CPU 5.16s WALL ( 62707 calls) add_vuspsi : 0.71s CPU 0.78s WALL ( 7739 calls) incdrhoscf : 1.94s CPU 2.07s WALL ( 768 calls) drhodvus : 0.00s CPU 0.01s WALL ( 3 calls) General routines calbec : 1.30s CPU 1.41s WALL ( 16887 calls) fft : 0.40s CPU 0.49s WALL ( 1264 calls) ffts : 0.02s CPU 0.02s WALL ( 320 calls) fftw : 12.66s CPU 13.86s WALL ( 370104 calls) cinterpolate : 0.11s CPU 0.11s WALL ( 204 calls) davcio : 0.18s CPU 2.65s WALL ( 4318 calls) write_rec : 0.09s CPU 0.16s WALL ( 27 calls) PHONON : 37.35s CPU 43.12s WALL This run was terminated on: 16:13:34 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/pt.phG.out0000644000175000017500000002666512341332531017622 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:11:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 583 241 73 9409 2421 411 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Pt read from file: /home/giannozz/trunk/espresso/pseudo/Pt.rel-pbe-n-rrkjus.UPF MD5 check sum: 8976e1f9268a9f994bd99b05aed4cb96 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 3.52s CPU 3.69s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -0.1567E-37 Pert. # 2: Fermi energy shift (Ry) = 0.1292E-25 -0.1175E-37 Pert. # 3: Fermi energy shift (Ry) = -0.5170E-25 -0.3135E-37 iter # 1 total cpu time : 4.6 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.443E-06 Pert. # 1: Fermi energy shift (Ry) = -0.1723E-25 -0.2449E-39 Pert. # 2: Fermi energy shift (Ry) = -0.4739E-25 -0.2449E-39 Pert. # 3: Fermi energy shift (Ry) = -0.5170E-25 0.1224E-39 iter # 2 total cpu time : 5.6 secs av.it.: 12.3 thresh= 0.665E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-07 Pert. # 1: Fermi energy shift (Ry) = -0.3447E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -0.2585E-25 0.4286E-39 Pert. # 3: Fermi energy shift (Ry) = -0.5170E-25 0.1837E-39 iter # 3 total cpu time : 6.6 secs av.it.: 11.0 thresh= 0.149E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.5601E-25 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -0.1723E-25 0.0000E+00 iter # 4 total cpu time : 7.6 secs av.it.: 10.5 thresh= 0.380E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-11 Pert. # 1: Fermi energy shift (Ry) = 0.1723E-25 -0.1435E-41 Pert. # 2: Fermi energy shift (Ry) = -0.5170E-25 0.1076E-41 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 0.9566E-42 iter # 5 total cpu time : 8.6 secs av.it.: 11.5 thresh= 0.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.830E-14 Pert. # 1: Fermi energy shift (Ry) = 0.1723E-25 -0.5979E-42 Pert. # 2: Fermi energy shift (Ry) = 0.8616E-26 0.3886E-42 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 -0.2392E-42 iter # 6 total cpu time : 11.8 secs av.it.: 11.8 thresh= 0.911E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-15 Pert. # 1: Fermi energy shift (Ry) = -0.1723E-25 -0.5979E-42 Pert. # 2: Fermi energy shift (Ry) = -0.4308E-26 0.3886E-42 Pert. # 3: Fermi energy shift (Ry) = -0.3447E-25 -0.2392E-42 iter # 7 total cpu time : 12.8 secs av.it.: 12.0 thresh= 0.101E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.013693 [THz] = -0.456750 [cm-1] omega( 2) = -0.013693 [THz] = -0.456750 [cm-1] omega( 3) = -0.013693 [THz] = -0.456750 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = -0.5 [cm-1] --> T_1u G_15 G_4- I PHONON : 10.06s CPU 12.86s WALL INITIALIZATION: phq_setup : 0.07s CPU 0.08s WALL ( 1 calls) phq_init : 2.01s CPU 2.10s WALL ( 1 calls) phq_init : 2.01s CPU 2.10s WALL ( 1 calls) set_drhoc : 1.03s CPU 1.07s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.94s CPU 0.98s WALL ( 1 calls) newd : 0.06s CPU 0.07s WALL ( 1 calls) dvanqq : 0.34s CPU 0.35s WALL ( 1 calls) drho : 0.45s CPU 0.48s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.75s CPU 0.78s WALL ( 1 calls) phqscf : 6.54s CPU 9.16s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 6.54s CPU 9.16s WALL ( 1 calls) solve_linter : 6.52s CPU 9.13s WALL ( 1 calls) drhodv : 0.02s CPU 0.02s WALL ( 1 calls) dynmat0 : 0.75s CPU 0.78s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.71s CPU 0.74s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 6.54s CPU 9.16s WALL ( 1 calls) solve_linter : 6.52s CPU 9.13s WALL ( 1 calls) solve_linter : 6.52s CPU 9.13s WALL ( 1 calls) dvqpsi_us : 0.08s CPU 0.08s WALL ( 6 calls) ortho : 0.05s CPU 0.05s WALL ( 42 calls) cgsolve : 2.56s CPU 2.73s WALL ( 42 calls) incdrhoscf : 0.19s CPU 0.18s WALL ( 42 calls) addusddens : 0.66s CPU 0.70s WALL ( 8 calls) vpsifft : 0.13s CPU 0.14s WALL ( 36 calls) dv_of_drho : 0.22s CPU 0.23s WALL ( 21 calls) mix_pot : 0.06s CPU 2.01s WALL ( 7 calls) ef_shift : 0.02s CPU 0.02s WALL ( 8 calls) localdos : 0.07s CPU 0.07s WALL ( 1 calls) symdvscf : 1.20s CPU 1.24s WALL ( 7 calls) newdq : 1.25s CPU 1.33s WALL ( 7 calls) adddvscf : 0.04s CPU 0.03s WALL ( 36 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.08s CPU 0.08s WALL ( 6 calls) dvqpsi_us_on : 0.05s CPU 0.05s WALL ( 6 calls) cgsolve : 2.56s CPU 2.73s WALL ( 42 calls) ch_psi : 2.52s CPU 2.68s WALL ( 621 calls) ch_psi : 2.52s CPU 2.68s WALL ( 621 calls) h_psiq : 2.16s CPU 2.31s WALL ( 621 calls) last : 0.36s CPU 0.35s WALL ( 621 calls) h_psiq : 2.16s CPU 2.31s WALL ( 621 calls) firstfft : 1.03s CPU 1.01s WALL ( 5200 calls) secondfft : 0.66s CPU 0.80s WALL ( 5200 calls) add_vuspsi : 0.10s CPU 0.12s WALL ( 621 calls) incdrhoscf : 0.19s CPU 0.18s WALL ( 42 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.23s CPU 0.23s WALL ( 1378 calls) fft : 0.17s CPU 0.21s WALL ( 454 calls) ffts : 0.01s CPU 0.01s WALL ( 106 calls) fftw : 1.62s CPU 1.75s WALL ( 24868 calls) cinterpolate : 0.03s CPU 0.05s WALL ( 46 calls) davcio : 0.04s CPU 2.23s WALL ( 239 calls) write_rec : 0.02s CPU 0.05s WALL ( 8 calls) PHONON : 10.06s CPU 12.86s WALL This run was terminated on: 16:12: 4 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/ni_so.phG.out0000644000175000017500000003466512341332531020305 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:13:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 451 163 61 6423 1411 331 Check: negative/imaginary core charge= -0.000003 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Fixed quantization axis for GGA: 1.000000 0.000000 0.000000 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Noncollinear calculation with spin-orbit celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 16 Sym.Ops. (no q -> -q+G ) G cutoff = 336.0507 ( 6423 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 12) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 13) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 14) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 15) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 16) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 17) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 19) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 20) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 PseudoPot. # 1 for Ni read from file: /home/giannozz/trunk/espresso/pseudo/Ni.rel-pbe-nd-rrkjus.UPF MD5 check sum: 8b1287ef4872018f5af50ee2abd2a985 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 9.31s CPU 9.71s WALL Representation # 1 mode # 1 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 11.0 secs av.it.: 4.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.270E-05 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 12.1 secs av.it.: 8.3 thresh= 0.164E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.901E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 13.1 secs av.it.: 7.5 thresh= 0.949E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.910E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 14.6 secs av.it.: 7.5 thresh= 0.302E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 15.6 secs av.it.: 7.8 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.203E-12 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 16.6 secs av.it.: 7.8 thresh= 0.451E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-14 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 17.5 secs av.it.: 7.9 thresh= 0.372E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 8 total cpu time : 18.8 secs av.it.: 8.0 thresh= 0.100E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.173E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 1 total cpu time : 21.2 secs av.it.: 4.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 2 total cpu time : 23.4 secs av.it.: 8.9 thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-08 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 3 total cpu time : 25.7 secs av.it.: 8.4 thresh= 0.472E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.222E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 4 total cpu time : 27.9 secs av.it.: 8.6 thresh= 0.149E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-11 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 5 total cpu time : 30.4 secs av.it.: 8.7 thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.408E-13 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 6 total cpu time : 32.5 secs av.it.: 8.7 thresh= 0.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.316E-15 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 iter # 7 total cpu time : 35.2 secs av.it.: 8.7 thresh= 0.178E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.405126 [THz] = -13.513552 [cm-1] omega( 2) = -0.324507 [THz] = -10.824374 [cm-1] omega( 3) = -0.324507 [THz] = -10.824374 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: omega( 1 - 1) = -13.5 [cm-1] --> A_2u X_4' M_4' I omega( 2 - 3) = -10.8 [cm-1] --> E_u X_5' M_5' I PHONON : 31.69s CPU 35.64s WALL INITIALIZATION: phq_setup : 0.24s CPU 0.26s WALL ( 1 calls) phq_init : 7.30s CPU 7.59s WALL ( 1 calls) phq_init : 7.30s CPU 7.59s WALL ( 1 calls) set_drhoc : 0.61s CPU 0.63s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 1.04s CPU 1.08s WALL ( 1 calls) newd : 0.15s CPU 0.16s WALL ( 1 calls) dvanqq : 0.83s CPU 0.87s WALL ( 1 calls) drho : 5.36s CPU 5.57s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.77s CPU 0.80s WALL ( 1 calls) phqscf : 22.36s CPU 25.91s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 22.36s CPU 25.91s WALL ( 1 calls) solve_linter : 22.06s CPU 25.43s WALL ( 2 calls) drhodv : 0.30s CPU 0.32s WALL ( 2 calls) dynmat0 : 0.77s CPU 0.80s WALL ( 1 calls) dynmat_us : 0.32s CPU 0.34s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.45s CPU 0.46s WALL ( 1 calls) dynmat_us : 0.32s CPU 0.34s WALL ( 1 calls) addusdynmat : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 22.36s CPU 25.91s WALL ( 1 calls) solve_linter : 22.06s CPU 25.43s WALL ( 2 calls) solve_linter : 22.06s CPU 25.43s WALL ( 2 calls) dvqpsi_us : 0.82s CPU 0.84s WALL ( 60 calls) ortho : 0.40s CPU 0.40s WALL ( 440 calls) cgsolve : 11.86s CPU 12.58s WALL ( 440 calls) incdrhoscf : 1.15s CPU 1.26s WALL ( 440 calls) addusddens : 1.98s CPU 2.06s WALL ( 17 calls) vpsifft : 0.68s CPU 0.76s WALL ( 380 calls) dv_of_drho : 0.94s CPU 1.04s WALL ( 22 calls) mix_pot : 0.21s CPU 0.39s WALL ( 15 calls) ef_shift : 0.02s CPU 0.03s WALL ( 17 calls) localdos : 0.46s CPU 0.48s WALL ( 2 calls) symdvscf : 0.39s CPU 0.41s WALL ( 15 calls) newdq : 1.80s CPU 1.85s WALL ( 15 calls) adddvscf : 0.30s CPU 0.33s WALL ( 380 calls) drhodvus : 0.00s CPU 0.01s WALL ( 2 calls) dvqpsi_us : 0.82s CPU 0.84s WALL ( 60 calls) dvqpsi_us_on : 0.64s CPU 0.66s WALL ( 60 calls) cgsolve : 11.86s CPU 12.58s WALL ( 440 calls) ch_psi : 11.67s CPU 12.33s WALL ( 4112 calls) ch_psi : 11.67s CPU 12.33s WALL ( 4112 calls) h_psiq : 9.64s CPU 10.22s WALL ( 4112 calls) last : 1.98s CPU 2.06s WALL ( 4112 calls) h_psiq : 9.64s CPU 10.22s WALL ( 4112 calls) firstfft : 3.66s CPU 4.03s WALL ( 38823 calls) secondfft : 2.69s CPU 2.75s WALL ( 38823 calls) add_vuspsi : 0.84s CPU 0.90s WALL ( 4112 calls) incdrhoscf : 1.15s CPU 1.26s WALL ( 440 calls) drhodvus : 0.00s CPU 0.01s WALL ( 2 calls) General routines calbec : 1.17s CPU 1.26s WALL ( 9644 calls) fft : 0.40s CPU 0.46s WALL ( 1205 calls) ffts : 0.06s CPU 0.07s WALL ( 1133 calls) fftw : 5.99s CPU 6.40s WALL ( 197052 calls) cinterpolate : 0.10s CPU 0.11s WALL ( 196 calls) davcio : 0.10s CPU 1.98s WALL ( 2023 calls) write_rec : 0.04s CPU 0.15s WALL ( 17 calls) PHONON : 31.69s CPU 35.64s WALL This run was terminated on: 16:14:23 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example07/reference/pt.phX.out0000644000175000017500000004475412341332531017642 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:12: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 583 241 73 9409 2421 411 Calculation of q = 1.0000000 0.0000000 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 583 241 91 9409 2421 609 bravais-lattice index = 2 lattice parameter (alat) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.550000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Pt read from file: /home/giannozz/trunk/espresso/pseudo/Pt.rel-pbe-n-rrkjus.UPF MD5 check sum: 8976e1f9268a9f994bd99b05aed4cb96 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 2421 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 604, 18) NL pseudopotentials 0.12 Mb ( 302, 26) Each V/rho on FFT grid 0.41 Mb ( 27000) Each G-vector array 0.07 Mb ( 9409) G-vector shells 0.00 Mb ( 147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 604, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 26, 2, 18) The potential is recalculated from file : /home/giannozz/tmp/_ph0/Pt_pbe.save/charge-density.dat Starting wfc are 12 atomic + 6 random wfc total cpu time spent up to now is 1.2 secs per-process dynamical memory: 19.9 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 15.7 total cpu time spent up to now is 2.2 secs End of band structure calculation k =-0.2500 0.2500 0.2500 band energies (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 k = 0.7500 0.2500 0.2500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 0.2500-0.2500 0.7500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 1.2500-0.2500 0.7500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 0.7500 0.2500-0.2500 band energies (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 k = 1.7500 0.2500-0.2500 band energies (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 the Fermi energy is 16.9441 ev Writing output data file Pt_pbe.save bravais-lattice index = 2 lattice parameter (alat) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Non magnetic calculation with spin-orbit celldm(1)= 7.55000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Pt 195.0780 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 433.1671 ( 9409 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 173.2668 ( 2421 G-vectors) smooth grid: ( 20, 20, 20) number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000 k( 4) = ( 1.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( 1.7500000 0.2500000 -0.2500000), wk = 0.0000000 PseudoPot. # 1 for Pt read from file: /home/giannozz/trunk/espresso/pseudo/Pt.rel-pbe-n-rrkjus.UPF MD5 check sum: 8976e1f9268a9f994bd99b05aed4cb96 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 6.24s CPU 6.57s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.1 secs av.it.: 8.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 7.6 secs av.it.: 11.0 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E-03 iter # 3 total cpu time : 8.1 secs av.it.: 10.0 thresh= 0.196E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.550E-07 iter # 4 total cpu time : 8.6 secs av.it.: 10.7 thresh= 0.235E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-09 iter # 5 total cpu time : 9.3 secs av.it.: 10.0 thresh= 0.149E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-10 iter # 6 total cpu time : 9.8 secs av.it.: 9.7 thresh= 0.335E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-13 iter # 7 total cpu time : 10.4 secs av.it.: 11.0 thresh= 0.148E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.217E-15 iter # 8 total cpu time : 10.9 secs av.it.: 10.0 thresh= 0.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.607E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 11.8 secs av.it.: 7.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.555E-05 iter # 2 total cpu time : 12.7 secs av.it.: 12.0 thresh= 0.236E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.729E-06 iter # 3 total cpu time : 13.6 secs av.it.: 11.7 thresh= 0.854E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.670E-08 iter # 4 total cpu time : 14.8 secs av.it.: 11.2 thresh= 0.818E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-10 iter # 5 total cpu time : 15.7 secs av.it.: 11.5 thresh= 0.351E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.108E-12 iter # 6 total cpu time : 16.6 secs av.it.: 10.8 thresh= 0.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.346E-14 iter # 7 total cpu time : 17.5 secs av.it.: 11.0 thresh= 0.588E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.671E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.476406 [THz] = 115.960428 [cm-1] omega( 2) = 3.476406 [THz] = 115.960428 [cm-1] omega( 3) = 5.398943 [THz] = 180.089341 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 116.0 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 180.1 [cm-1] --> A_2u X_4' M_4' init_run : 1.17s CPU 1.24s WALL ( 1 calls) electrons : 0.90s CPU 0.97s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.90s CPU 0.97s WALL ( 1 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 2 calls) newd : 0.13s CPU 0.14s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 69 calls) cegterg : 0.82s CPU 0.88s WALL ( 6 calls) Called by *egterg: h_psi : 0.51s CPU 0.55s WALL ( 106 calls) s_psi : 0.38s CPU 0.43s WALL ( 2004 calls) g_psi : 0.02s CPU 0.03s WALL ( 94 calls) cdiaghg : 0.12s CPU 0.14s WALL ( 100 calls) Called by h_psi: add_vuspsi : 0.26s CPU 0.20s WALL ( 1022 calls) General routines calbec : 0.33s CPU 0.36s WALL ( 2157 calls) fft : 0.18s CPU 0.20s WALL ( 445 calls) ffts : 0.00s CPU 0.01s WALL ( 73 calls) fftw : 2.74s CPU 2.99s WALL ( 42072 calls) interpolate : 0.00s CPU 0.01s WALL ( 8 calls) davcio : 0.07s CPU 0.49s WALL ( 455 calls) PHONON : 16.31s CPU 17.59s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 2.57s CPU 2.67s WALL ( 1 calls) phq_init : 2.57s CPU 2.67s WALL ( 1 calls) set_drhoc : 1.13s CPU 1.18s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 1.91s CPU 2.00s WALL ( 2 calls) newd : 0.13s CPU 0.14s WALL ( 2 calls) dvanqq : 0.46s CPU 0.47s WALL ( 1 calls) drho : 0.77s CPU 0.81s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.86s CPU 0.89s WALL ( 1 calls) phqscf : 10.06s CPU 11.01s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.06s CPU 11.01s WALL ( 1 calls) solve_linter : 10.02s CPU 10.96s WALL ( 2 calls) drhodv : 0.03s CPU 0.04s WALL ( 2 calls) dynmat0 : 0.86s CPU 0.89s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.81s CPU 0.84s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.05s WALL ( 1 calls) addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 10.06s CPU 11.01s WALL ( 1 calls) solve_linter : 10.02s CPU 10.96s WALL ( 2 calls) solve_linter : 10.02s CPU 10.96s WALL ( 2 calls) dvqpsi_us : 0.11s CPU 0.12s WALL ( 9 calls) ortho : 0.08s CPU 0.07s WALL ( 66 calls) cgsolve : 3.87s CPU 4.07s WALL ( 66 calls) incdrhoscf : 0.27s CPU 0.29s WALL ( 66 calls) addusddens : 2.15s CPU 2.23s WALL ( 17 calls) vpsifft : 0.22s CPU 0.22s WALL ( 57 calls) dv_of_drho : 0.22s CPU 0.24s WALL ( 22 calls) mix_pot : 0.07s CPU 0.12s WALL ( 15 calls) symdvscf : 0.58s CPU 0.60s WALL ( 15 calls) newdq : 2.56s CPU 2.67s WALL ( 15 calls) adddvscf : 0.02s CPU 0.04s WALL ( 57 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.11s CPU 0.12s WALL ( 9 calls) dvqpsi_us_on : 0.06s CPU 0.06s WALL ( 9 calls) cgsolve : 3.87s CPU 4.07s WALL ( 66 calls) ch_psi : 3.79s CPU 3.99s WALL ( 916 calls) ch_psi : 3.79s CPU 3.99s WALL ( 916 calls) h_psiq : 3.30s CPU 3.46s WALL ( 916 calls) last : 0.47s CPU 0.51s WALL ( 916 calls) h_psiq : 3.30s CPU 3.46s WALL ( 916 calls) firstfft : 1.43s CPU 1.51s WALL ( 7814 calls) secondfft : 1.12s CPU 1.20s WALL ( 7814 calls) add_vuspsi : 0.26s CPU 0.20s WALL ( 1022 calls) incdrhoscf : 0.27s CPU 0.29s WALL ( 66 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.33s CPU 0.36s WALL ( 2157 calls) fft : 0.18s CPU 0.20s WALL ( 445 calls) ffts : 0.00s CPU 0.01s WALL ( 73 calls) fftw : 2.74s CPU 2.99s WALL ( 42072 calls) cinterpolate : 0.02s CPU 0.03s WALL ( 47 calls) davcio : 0.07s CPU 0.49s WALL ( 455 calls) write_rec : 0.04s CPU 0.07s WALL ( 17 calls) PHONON : 16.31s CPU 17.59s WALL This run was terminated on: 16:12:21 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/0000755000175000017500000000000012341332543013751 5ustar mbambaPHonon/examples/example01/run_xml_example0000755000175000017500000003017512341332531017101 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate phonon" $ECHO "frequencies at Gamma and X for Si and C in the diamond structure and" $ECHO "for fcc-Ni." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF C.pz-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 18.0 1.0d-8 0.7 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" # phonon calculation at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='si', epsil=.true., amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma for Si...\c" $PH_COMMAND < si.phG.in > si.phG.out $ECHO " done" # phonon calculation at X cat > si.phX.in << EOF phonons of si at X &inputph tr2_ph=1.0d-14, prefix='si', amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynX', / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Si...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # self-consistent calculation cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 18.0 1.0d-8 0.7 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si again...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" # single mode phonon calculation at X cat > si.phXsingle.in << EOF phonons of si at X, single mode &inputph tr2_ph=1.0d-14, prefix='si', amass(1)=28.08, outdir='$TMP_DIR/' modenum=3 / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at X for a single mode...\c" $PH_COMMAND < si.phXsingle.in > si.phXsingle.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for C with US-PP cat > c.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 12.0107 C.pz-rrkjus.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 27.0 300.0 1.0d-9 32 32 32 0.7 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.xml > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='C', fildyn='Cg.dyn', amass(1)=12.0107, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # self-consistent calculation for Ni with US-PP cat > ni.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 58.6934 Ni.pbe-nd-rrkjus.UPF 0.5 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 27.0 300.0 1.0d-8 0.7 smearing mp 0.02 2 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Ni...\c" $PW_COMMAND < ni.scf.xml > ni.scf.out check_failure $? $ECHO " done" # phonon calculation at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='ni', amass(1)=58.6934, fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation at X for Ni...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example01/README0000644000175000017500000000620412341332531014630 0ustar mbamba This example illustrates how to use pw.x and ph.x to calculate phonon frequencies at Gamma and X for Si and C in the diamond structure and for fcc-Ni. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation (input=si.scf.in, output=si.scf.out) 2) make a phonon calculation for gamma point (input=si.phG.in, output=si.phG.out). Note that outdir and prefix have the same values as in the input for scf calculation. Note that the q-point (the Gamma point in this case) is read after the namelist inputph. Dynamical matrix will be saved for further analysis in fildyn (whose default name is 'matdyn', here overwritten to si.dynG) The Gamma point is the ONLY one for which the phonon code can be run directly after the scf run (provided save file was defined). For all other points in the BZ a non-scf preparatory run is needed, as it is shown here for the X point. 3) make a phonon calculation for X point (input=si.phX.in, output=si.phX.out). Note that the q-point (the X point in this case) is read after the namelist &inputph. Dynamical matrices will be saved for further analysis in fildyn (whose default name is 'matdyn', here overwritten to si.dynX). The fildyn file contains the dynamical matrices for q-points that are equivalent by symmetry to the q-point given in input (in this case the three X points), therefore when calculating phonons in the whole BZ the code needs to be run only on inequivalent points. The phonon code can perform also a 'single-mode' calculation where only a single atom is moved in a single direction and the corresponding column of the dynamical matrix is calculated. This may be useful when studying vibrational properties of defects and/or surfaces. This feature is illustrated in the following part of the test. 4) Perform again a scf calculation for Si. Why? because the phonon calculation performed in the previous step has overwritten the original wavefunctions. This step can be avoided by saving the content of outdir and restoring it after step 3) 5) make a phonon calculation at X point for a single mode (input=si.phXsingle.in, output=si.phXsingle.out). Apart from the specification of the mode to be calculated (modenum=3), the input is identical to case 4). The only difference is that fildyn is not given a name, so the default one (matdyn) is used. This is done in order not to overwrite the previous files. The total dynamical matrix is not computed and matdyn is actually left empty. 6) make a scf calculation of C (described with US-PP) in the diamond structure. (input=c.scf.in, output=c.scf.out). 7) make a phonon calculation at Gamma point for C in the diamond structure. Note that epsil=.true. and the response to an electric field and the dielectric constant are also calculated. (input=c.phG.in, output=c.phG.out). 8) make a scf calculation at of magnetic fcc-Ni. (input=ni.scf.in, output=ni.scf.out). 9) make a phonon calculations at X point for magnetic fcc-Ni. (input=ni.phX.in, output=ni.phX.out). PHonon/examples/example01/run_example0000755000175000017500000001666212341332531016226 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate phonon" $ECHO "frequencies at Gamma and X for Si and C in the diamond structure and" $ECHO "for fcc-Ni." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF C.pz-rrkjus.UPF Ni.pbe-nd-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/silicon* rm -rf $TMP_DIR/_ph0/silicon* $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='silicon' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # phonon calculation at Gamma cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='silicon', epsil=.true., amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma for Si...\c" $PH_COMMAND < si.phG.in > si.phG.out $ECHO " done" # phonon calculation at X cat > si.phX.in << EOF phonons of si at X &inputph tr2_ph=1.0d-14, prefix='silicon', amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynX', / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation at X for Si...\c" $PH_COMMAND < si.phX.in > si.phX.out check_failure $? $ECHO " done" # self-consistent calculation cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='silicon' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for Si again...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # single mode phonon calculation at X cat > si.phXsingle.in << EOF phonons of si at X, single mode &inputph tr2_ph=1.0d-14, prefix='silicon', amass(1)=28.08, outdir='$TMP_DIR/' modenum=3 / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Si at X for a single mode...\c" $PH_COMMAND < si.phXsingle.in > si.phXsingle.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/carbon* rm -rf $TMP_DIR/_ph0/carbon* $ECHO " done" # self-consistent calculation for C with US-PP cat > c.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='carbon', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1, nr1=32, nr2=32, nr3=32, ecutwfc = 27.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF ATOMIC_POSITIONS (alat) C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.in > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='carbon', fildyn='Cg.dyn', amass(1)=12.0107, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/nickel* rm -rf $TMP_DIR/_ph0/nickel* $ECHO " done" # self-consistent calculation for Ni with US-PP cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='nickel', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nspin=2, starting_magnetization(1)=0.5, degauss=0.02, smearing='mp', occupations='smearing', ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.6934 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS (alat) Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Ni...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # phonon calculation at X cat > ni.phX.in << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='nickel', amass(1)=58.6934, fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation at X for Ni...\c" $PH_COMMAND < ni.phX.in > ni.phX.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example01/reference/0000755000175000017500000000000012341332543015707 5ustar mbambaPHonon/examples/example01/reference/c.scf.out0000644000175000017500000002620712341332531017440 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 16: 6:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 237 81 30 3367 727 165 Max 238 82 31 3368 732 166 Sum 475 163 61 6735 1459 331 bravais-lattice index = 2 lattice parameter (alat) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 6.740000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 6735 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 97, 4) NL pseudopotentials 0.02 Mb ( 97, 16) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.00 Mb ( 118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 97, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.3 secs per-process dynamical memory: 5.8 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -22.84009430 Ry Harris-Foulkes estimate = -22.90702611 Ry estimated scf accuracy < 0.12561688 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.9 total cpu time spent up to now is 0.4 secs total energy = -22.85126741 Ry Harris-Foulkes estimate = -22.85206369 Ry estimated scf accuracy < 0.00239503 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 3.0 total cpu time spent up to now is 0.4 secs total energy = -22.85264633 Ry Harris-Foulkes estimate = -22.85267710 Ry estimated scf accuracy < 0.00008179 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.8 total cpu time spent up to now is 0.4 secs total energy = -22.85267417 Ry Harris-Foulkes estimate = -22.85267644 Ry estimated scf accuracy < 0.00000539 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-08, avg # of iterations = 2.4 total cpu time spent up to now is 0.4 secs total energy = -22.85267541 Ry Harris-Foulkes estimate = -22.85267547 Ry estimated scf accuracy < 0.00000013 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 3.6 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7828 10.6912 12.4236 12.4236 k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev): -5.5206 5.3915 8.7413 11.2473 k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev): -2.4639 0.5847 8.9663 9.5632 k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev): -6.6422 8.0492 10.2076 11.0839 k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev): -4.4059 5.6716 7.8968 8.2341 k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev): -0.4376 2.0553 4.6831 6.7284 k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev): -3.3481 3.3283 6.8465 9.0099 k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev): -1.2048 2.5836 5.7348 7.1640 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.4320 2.4870 10.5598 10.5598 k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev): -1.4666 1.5720 5.3845 8.8836 highest occupied level (ev): 12.4236 ! total energy = -22.85267550 Ry Harris-Foulkes estimate = -22.85267550 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.88011446 Ry hartree contribution = 1.91300547 Ry xc contribution = -7.07049315 Ry ewald contribution = -25.57530229 Ry convergence has been achieved in 6 iterations Writing output data file carbon.save init_run : 0.23s CPU 0.24s WALL ( 1 calls) electrons : 0.17s CPU 0.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.06s CPU 0.06s WALL ( 6 calls) sum_band : 0.05s CPU 0.06s WALL ( 6 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.03s CPU 0.04s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 65 calls) cegterg : 0.05s CPU 0.05s WALL ( 30 calls) Called by *egterg: h_psi : 0.04s CPU 0.04s WALL ( 119 calls) s_psi : 0.00s CPU 0.00s WALL ( 119 calls) g_psi : 0.00s CPU 0.00s WALL ( 84 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 114 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 119 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 149 calls) fft : 0.02s CPU 0.02s WALL ( 58 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.03s CPU 0.03s WALL ( 970 calls) interpolate : 0.00s CPU 0.01s WALL ( 13 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines fft_scatter : 0.01s CPU 0.02s WALL ( 1041 calls) PWSCF : 0.54s CPU 0.55s WALL This run was terminated on: 16: 6:43 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/ni.scf.out0000644000175000017500000004403412341332531017622 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 16: 6:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 81 30 3210 705 165 Max 226 82 31 3213 706 166 Sum 451 163 61 6423 1411 331 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 94, 9) NL pseudopotentials 0.03 Mb ( 94, 18) Each V/rho on FFT grid 0.25 Mb ( 8125, 2) Each G-vector array 0.02 Mb ( 3213) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 94, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 0.99 Mb ( 8125, 8) Check: negative/imaginary core charge= -0.000021 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 Starting wfc are 6 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 0.5 secs per-process dynamical memory: 7.6 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Magnetic moment per site: atom: 1 charge: 8.5254 magn: 2.4729 constr: 0.0000 total cpu time spent up to now is 0.7 secs total energy = -85.61971151 Ry Harris-Foulkes estimate = -85.78373743 Ry estimated scf accuracy < 0.59974184 Ry total magnetization = 1.62 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 8.7278 magn: 1.9150 constr: 0.0000 total cpu time spent up to now is 0.8 secs total energy = -85.74815301 Ry Harris-Foulkes estimate = -86.04365356 Ry estimated scf accuracy < 0.80823413 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.1 Magnetic moment per site: atom: 1 charge: 8.7339 magn: 0.6858 constr: 0.0000 total cpu time spent up to now is 0.9 secs total energy = -85.88839031 Ry Harris-Foulkes estimate = -85.86946659 Ry estimated scf accuracy < 0.02468856 Ry total magnetization = 0.86 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 8.7350 magn: 0.7281 constr: 0.0000 total cpu time spent up to now is 0.9 secs total energy = -85.89653791 Ry Harris-Foulkes estimate = -85.89641762 Ry estimated scf accuracy < 0.00055196 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-06, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 8.7388 magn: 0.7336 constr: 0.0000 total cpu time spent up to now is 1.1 secs total energy = -85.89675401 Ry Harris-Foulkes estimate = -85.89670161 Ry estimated scf accuracy < 0.00002080 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.9 Magnetic moment per site: atom: 1 charge: 8.7385 magn: 0.7291 constr: 0.0000 total cpu time spent up to now is 1.2 secs total energy = -85.89677463 Ry Harris-Foulkes estimate = -85.89677136 Ry estimated scf accuracy < 0.00000509 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-08, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 8.7383 magn: 0.7338 constr: 0.0000 total cpu time spent up to now is 1.2 secs total energy = -85.89677683 Ry Harris-Foulkes estimate = -85.89677609 Ry estimated scf accuracy < 0.00000115 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 8.7385 magn: 0.7304 constr: 0.0000 total cpu time spent up to now is 1.3 secs total energy = -85.89677698 Ry Harris-Foulkes estimate = -85.89677708 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 8.7384 magn: 0.7330 constr: 0.0000 total cpu time spent up to now is 1.4 secs total energy = -85.89677713 Ry Harris-Foulkes estimate = -85.89677702 Ry estimated scf accuracy < 0.00000020 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 8.7384 magn: 0.7327 constr: 0.0000 total cpu time spent up to now is 1.5 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8690 11.5858 11.8442 11.8442 12.8764 12.8764 35.2153 39.1148 41.0571 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5759 11.2601 11.8469 12.1420 12.7662 13.6865 27.1065 32.6468 39.6745 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6697 11.5291 11.9960 12.2058 13.5681 15.4904 20.5036 33.7470 36.0291 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3627 11.1869 12.0402 12.1503 12.7073 13.1521 31.2712 36.2547 36.8251 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3896 10.5907 12.0585 12.7239 13.4949 13.7972 28.1585 31.5088 32.3302 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3961 10.6509 11.6339 12.9293 13.5291 19.0429 22.3294 26.0131 28.3126 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0197 11.0648 11.4386 12.5042 13.2465 15.3181 24.0960 29.7576 32.8994 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7867 10.1744 12.8805 13.3184 13.6370 16.7911 24.9831 26.3767 30.0888 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0494 11.8385 11.8385 12.3404 13.3542 13.3542 23.0054 37.0639 39.2802 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3739 11.0275 11.5676 12.5158 13.2827 17.7602 21.2403 27.2399 34.3339 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8246 12.4414 12.7266 12.7266 13.5943 13.5943 35.2396 38.9857 41.0915 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6215 11.9889 12.5911 12.9254 13.5913 14.4942 27.2784 32.7147 39.6090 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1807 12.1362 12.7457 12.7903 14.4653 15.8885 20.9015 33.7529 36.0976 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3338 11.9948 12.8315 13.0158 13.4830 13.9135 31.3758 36.3335 36.7660 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5394 11.3395 12.7030 13.5715 14.3252 14.5127 28.2786 31.5784 32.3844 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8788 11.3192 12.3414 13.6405 14.5087 19.3202 22.5345 26.1701 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6736 12.1542 13.2530 14.1294 15.9155 24.3089 29.8493 32.9696 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2063 10.8927 13.6496 14.1046 14.5799 17.0376 25.1827 26.4723 30.1027 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3301 12.5971 12.5971 12.6755 14.2217 14.2217 23.2884 36.9018 39.3685 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9676 11.5078 12.2770 13.2421 14.2140 18.1049 21.5392 27.3702 34.3961 the Fermi energy is 14.2797 ev ! total energy = -85.89677714 Ry Harris-Foulkes estimate = -85.89677714 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06730197 Ry hartree contribution = 15.23695405 Ry xc contribution = -30.12089782 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00023705 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file nickel.save init_run : 0.44s CPU 0.44s WALL ( 1 calls) electrons : 1.00s CPU 1.01s WALL ( 1 calls) forces : 0.07s CPU 0.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.30s CPU 0.31s WALL ( 10 calls) sum_band : 0.27s CPU 0.27s WALL ( 10 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 11 calls) newd : 0.17s CPU 0.17s WALL ( 11 calls) mix_rho : 0.02s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 220 calls) cegterg : 0.27s CPU 0.28s WALL ( 100 calls) Called by *egterg: h_psi : 0.16s CPU 0.18s WALL ( 304 calls) s_psi : 0.01s CPU 0.01s WALL ( 304 calls) g_psi : 0.00s CPU 0.00s WALL ( 194 calls) cdiaghg : 0.07s CPU 0.06s WALL ( 294 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 304 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 414 calls) fft : 0.07s CPU 0.07s WALL ( 350 calls) ffts : 0.00s CPU 0.00s WALL ( 42 calls) fftw : 0.14s CPU 0.15s WALL ( 5362 calls) interpolate : 0.01s CPU 0.01s WALL ( 42 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.05s CPU 0.06s WALL ( 5754 calls) PWSCF : 1.69s CPU 1.71s WALL This run was terminated on: 16: 6:51 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/si.scf.out0000644000175000017500000002543112341332531017627 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 16: 6:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 42 1365 1365 264 Max 127 127 43 1368 1368 267 Sum 253 253 85 2733 2733 531 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 181, 4) NL pseudopotentials 0.02 Mb ( 181, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1365) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 181, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.49 Mb ( 4000, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.4 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.84099410 Ry Harris-Foulkes estimate = -15.86196503 Ry estimated scf accuracy < 0.06134609 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.84407177 Ry Harris-Foulkes estimate = -15.84437790 Ry estimated scf accuracy < 0.00214782 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -15.84451036 Ry Harris-Foulkes estimate = -15.84454250 Ry estimated scf accuracy < 0.00007082 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-07, avg # of iterations = 2.1 total cpu time spent up to now is 0.1 secs total energy = -15.84452619 Ry Harris-Foulkes estimate = -15.84452932 Ry estimated scf accuracy < 0.00000687 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -15.84452724 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-10, avg # of iterations = 2.6 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9909 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4636 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5491 0.3750 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3347 -0.5842 3.9340 4.6556 highest occupied level (ev): 5.9568 ! total energy = -15.84452726 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 9.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.79352674 Ry hartree contribution = 1.07664164 Ry xc contribution = -4.81493697 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations Writing output data file silicon.save init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.09s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.07s CPU 0.07s WALL ( 7 calls) sum_band : 0.01s CPU 0.02s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 75 calls) cegterg : 0.07s CPU 0.07s WALL ( 35 calls) Called by *egterg: h_psi : 0.06s CPU 0.06s WALL ( 107 calls) g_psi : 0.00s CPU 0.00s WALL ( 67 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 97 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 107 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 107 calls) fft : 0.00s CPU 0.00s WALL ( 29 calls) fftw : 0.06s CPU 0.05s WALL ( 982 calls) davcio : 0.00s CPU 0.00s WALL ( 5 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 1011 calls) PWSCF : 0.19s CPU 0.23s WALL This run was terminated on: 16: 6:36 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/ni.phX.out0000644000175000017500000012064412341332531017610 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 15:58:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 81 30 3210 705 165 Max 226 82 31 3213 706 166 Sum 451 163 61 6423 1411 331 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000021 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 225 81 42 3210 704 264 Max 226 82 43 3213 707 267 Sum 451 163 85 6423 1411 531 Generating pointlists ... bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 Dense grid: 6423 G-vectors FFT dimensions: ( 25, 25, 25) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 93, 9) NL pseudopotentials 0.03 Mb ( 93, 18) Each V/rho on FFT grid 0.25 Mb ( 8125, 2) Each G-vector array 0.02 Mb ( 3213) G-vector shells 0.00 Mb ( 115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 93, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Check: negative/imaginary core charge= -0.000021 0.000000 The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/nickel.save/charge-density.dat Starting wfc are 6 atomic + 3 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.2 total cpu time spent up to now is 1.1 secs End of band structure calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2154 39.1149 41.0573 k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev): 9.7871 10.1749 12.8811 13.3190 13.6376 16.7913 24.9834 26.3769 30.0889 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2401 34.3341 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev): 9.3899 10.5912 12.0590 12.7245 13.4955 13.7977 28.1587 31.5090 32.3304 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3899 10.5912 12.0590 12.7245 13.4955 13.7977 28.1587 31.5090 32.3304 k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0431 22.3296 26.0134 28.3128 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0431 22.3296 26.0134 28.3128 k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev): 9.3899 10.5912 12.0590 12.7245 13.4955 13.7977 28.1587 31.5090 32.3304 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7871 10.1749 12.8811 13.3190 13.6376 16.7913 24.9834 26.3769 30.0889 k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev): 9.7871 10.1749 12.8811 13.3190 13.6376 16.7913 24.9834 26.3769 30.0889 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2401 34.3341 k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0431 22.3296 26.0134 28.3128 k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev): 9.3899 10.5912 12.0590 12.7245 13.4955 13.7977 28.1587 31.5090 32.3304 k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0431 22.3296 26.0134 28.3128 k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0431 22.3296 26.0134 28.3128 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0431 22.3296 26.0134 28.3128 k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2401 34.3341 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev): 9.7871 10.1749 12.8811 13.3190 13.6376 16.7913 24.9834 26.3769 30.0889 k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2154 39.1149 41.0573 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7605 21.2406 27.2401 34.3341 k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8245 12.4416 12.7269 12.7269 13.5946 13.5946 35.2395 38.9856 41.0915 k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev): 10.2065 10.8929 13.6498 14.1049 14.5802 17.0376 25.1828 26.4723 30.1026 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9257 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5392 27.3702 34.3961 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4656 15.8886 20.9015 33.7529 36.0976 k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0161 13.4833 13.9138 31.3758 36.3335 36.7659 k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3844 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3844 k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev): 10.8790 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8790 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3844 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9257 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2065 10.8929 13.6498 14.1049 14.5802 17.0376 25.1828 26.4723 30.1026 k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev): 10.2065 10.8929 13.6498 14.1049 14.5802 17.0376 25.1828 26.4723 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4656 15.8886 20.9015 33.7529 36.0976 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5392 27.3702 34.3961 k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9257 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9257 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4656 15.8886 20.9015 33.7529 36.0976 k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4656 15.8886 20.9015 33.7529 36.0976 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0161 13.4833 13.9138 31.3758 36.3335 36.7659 k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev): 10.8790 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3844 k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0161 13.4833 13.9138 31.3758 36.3335 36.7659 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.8790 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev): 10.8790 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.8790 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0161 13.4833 13.9138 31.3758 36.3335 36.7659 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5392 27.3702 34.3961 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev): 10.2065 10.8929 13.6498 14.1049 14.5802 17.0376 25.1828 26.4723 30.1026 k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev): 5.8245 12.4416 12.7269 12.7269 13.5946 13.5946 35.2395 38.9856 41.0915 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5392 27.3702 34.3961 k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 the Fermi energy is 14.2800 ev Writing output data file nickel.save bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 3213 G-vectors) FFT grid: ( 25, 25, 25) G cutoff = 120.9783 ( 707 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 2.84s CPU 2.88s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.1 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.465E-04 iter # 2 total cpu time : 3.3 secs av.it.: 6.7 thresh= 2.338E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.150E-04 iter # 3 total cpu time : 3.5 secs av.it.: 6.1 thresh= 1.775E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.030E-08 iter # 4 total cpu time : 3.7 secs av.it.: 6.5 thresh= 2.008E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.702E-10 iter # 5 total cpu time : 3.9 secs av.it.: 5.7 thresh= 1.924E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.203E-11 iter # 6 total cpu time : 4.1 secs av.it.: 6.0 thresh= 3.469E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.880E-14 iter # 7 total cpu time : 4.3 secs av.it.: 6.5 thresh= 2.623E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.387E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.7 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.655E-05 iter # 2 total cpu time : 5.1 secs av.it.: 7.5 thresh= 4.068E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.293E-07 iter # 3 total cpu time : 5.5 secs av.it.: 7.4 thresh= 7.933E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-09 iter # 4 total cpu time : 5.9 secs av.it.: 6.8 thresh= 6.060E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.669E-12 iter # 5 total cpu time : 6.3 secs av.it.: 6.9 thresh= 2.582E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.691E-13 iter # 6 total cpu time : 6.7 secs av.it.: 7.3 thresh= 4.112E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.906E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 3 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** freq ( 1) = 6.692120 [THz] = 223.225106 [cm-1] freq ( 2) = 6.692120 [THz] = 223.225106 [cm-1] freq ( 3) = 8.974398 [THz] = 299.353691 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 223.2 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 299.4 [cm-1] --> A_2u X_4' M_4' init_run : 0.44s CPU 0.45s WALL ( 1 calls) electrons : 0.64s CPU 0.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.64s CPU 0.65s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 2 calls) newd : 0.03s CPU 0.03s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 420 calls) cegterg : 0.59s CPU 0.60s WALL ( 40 calls) Called by *egterg: h_psi : 0.30s CPU 0.31s WALL ( 655 calls) s_psi : 0.15s CPU 0.17s WALL ( 6875 calls) g_psi : 0.00s CPU 0.00s WALL ( 575 calls) cdiaghg : 0.21s CPU 0.21s WALL ( 615 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.09s WALL ( 3575 calls) General routines calbec : 0.21s CPU 0.21s WALL ( 7835 calls) fft : 0.14s CPU 0.15s WALL ( 712 calls) ffts : 0.00s CPU 0.01s WALL ( 155 calls) fftw : 1.35s CPU 1.38s WALL ( 44810 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.01s CPU 0.04s WALL ( 1936 calls) Parallel routines fft_scatter : 0.36s CPU 0.39s WALL ( 45677 calls) PHONON : 6.62s CPU 6.77s WALL INITIALIZATION: phq_setup : 0.13s CPU 0.13s WALL ( 1 calls) phq_init : 0.85s CPU 0.86s WALL ( 1 calls) phq_init : 0.85s CPU 0.86s WALL ( 1 calls) set_drhoc : 0.41s CPU 0.41s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.70s CPU 0.70s WALL ( 2 calls) newd : 0.03s CPU 0.03s WALL ( 2 calls) dvanqq : 0.12s CPU 0.12s WALL ( 1 calls) drho : 0.17s CPU 0.17s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.32s CPU 0.32s WALL ( 1 calls) phqscf : 3.78s CPU 3.89s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.78s CPU 3.89s WALL ( 1 calls) solve_linter : 3.75s CPU 3.86s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.32s CPU 0.32s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.30s CPU 0.30s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.78s CPU 3.89s WALL ( 1 calls) solve_linter : 3.75s CPU 3.86s WALL ( 2 calls) solve_linter : 3.75s CPU 3.86s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.07s WALL ( 60 calls) ortho : 0.05s CPU 0.05s WALL ( 380 calls) cgsolve : 1.55s CPU 1.60s WALL ( 380 calls) incdrhoscf : 0.16s CPU 0.17s WALL ( 380 calls) addusddens : 0.46s CPU 0.45s WALL ( 15 calls) vpsifft : 0.11s CPU 0.12s WALL ( 320 calls) dv_of_drho : 0.23s CPU 0.23s WALL ( 19 calls) mix_pot : 0.03s CPU 0.05s WALL ( 13 calls) psymdvscf : 0.51s CPU 0.51s WALL ( 13 calls) newdq : 0.51s CPU 0.51s WALL ( 13 calls) adddvscf : 0.03s CPU 0.02s WALL ( 320 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.07s WALL ( 60 calls) dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 60 calls) cgsolve : 1.55s CPU 1.60s WALL ( 380 calls) ch_psi : 1.50s CPU 1.55s WALL ( 2920 calls) ch_psi : 1.50s CPU 1.55s WALL ( 2920 calls) h_psiq : 1.30s CPU 1.33s WALL ( 2920 calls) last : 0.18s CPU 0.20s WALL ( 2920 calls) h_psiq : 1.30s CPU 1.33s WALL ( 2920 calls) firstfft : 0.54s CPU 0.54s WALL ( 14183 calls) secondfft : 0.46s CPU 0.48s WALL ( 14183 calls) add_vuspsi : 0.09s CPU 0.09s WALL ( 3575 calls) incdrhoscf : 0.16s CPU 0.17s WALL ( 380 calls) addusdbec : 0.02s CPU 0.02s WALL ( 440 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.21s CPU 0.21s WALL ( 7835 calls) fft : 0.14s CPU 0.15s WALL ( 712 calls) ffts : 0.00s CPU 0.01s WALL ( 155 calls) fftw : 1.35s CPU 1.38s WALL ( 44810 calls) cinterpolate : 0.02s CPU 0.02s WALL ( 82 calls) davcio : 0.01s CPU 0.04s WALL ( 1936 calls) write_rec : 0.02s CPU 0.03s WALL ( 15 calls) PHONON : 6.62s CPU 6.77s WALL This run was terminated on: 15:58:34 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/si.phG.out0000644000175000017500000003156512341332531017577 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 15:58: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 42 1365 1365 264 Max 127 127 43 1368 1368 267 Sum 253 253 85 2733 2733 531 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.20s CPU 0.21s WALL Electric Fields Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.877E-07 iter # 2 total cpu time : 0.6 secs av.it.: 9.7 thresh= 9.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-08 iter # 3 total cpu time : 0.8 secs av.it.: 9.5 thresh= 1.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.540E-10 iter # 4 total cpu time : 0.9 secs av.it.: 9.5 thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-12 iter # 5 total cpu time : 1.1 secs av.it.: 9.2 thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.900E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 13.806411816 0.000000000 -0.000000000 ) ( 0.000000000 13.806411816 0.000000000 ) ( -0.000000000 0.000000000 13.806411816 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 -0.00000 ) Ey ( 0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.895E-07 iter # 2 total cpu time : 1.4 secs av.it.: 9.5 thresh= 4.353E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.272E-09 iter # 3 total cpu time : 1.5 secs av.it.: 9.5 thresh= 5.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-11 iter # 4 total cpu time : 1.7 secs av.it.: 8.9 thresh= 5.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.417E-14 iter # 5 total cpu time : 1.9 secs av.it.: 9.5 thresh= 1.848E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.534E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07 iter # 2 total cpu time : 2.1 secs av.it.: 9.4 thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-09 iter # 3 total cpu time : 2.3 secs av.it.: 9.3 thresh= 6.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.400E-11 iter # 4 total cpu time : 2.5 secs av.it.: 9.2 thresh= 6.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.696E-14 iter # 5 total cpu time : 2.6 secs av.it.: 9.5 thresh= 3.114E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.308E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.806411816 0.000000000 -0.000000000 ) ( 0.000000000 13.806411816 0.000000000 ) ( -0.000000000 0.000000000 13.806411816 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 -0.00000 ) Ey ( 0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.099518 [THz] = 3.319562 [cm-1] freq ( 2) = 0.099518 [THz] = 3.319562 [cm-1] freq ( 3) = 0.099518 [THz] = 3.319562 [cm-1] freq ( 4) = 15.294084 [THz] = 510.155729 [cm-1] freq ( 5) = 15.294084 [THz] = 510.155729 [cm-1] freq ( 6) = 15.294084 [THz] = 510.155729 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R PHONON : 2.55s CPU 2.64s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.84s CPU 0.86s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.02s CPU 0.02s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 1.49s CPU 1.54s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.49s CPU 1.54s WALL ( 1 calls) solve_linter : 1.48s CPU 1.53s WALL ( 2 calls) drhodv : 0.00s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.49s CPU 1.54s WALL ( 1 calls) solve_linter : 1.48s CPU 1.53s WALL ( 2 calls) solve_linter : 1.48s CPU 1.53s WALL ( 2 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 60 calls) ortho : 0.01s CPU 0.01s WALL ( 240 calls) cgsolve : 1.40s CPU 1.45s WALL ( 240 calls) incdrhoscf : 0.13s CPU 0.12s WALL ( 225 calls) vpsifft : 0.05s CPU 0.06s WALL ( 120 calls) dv_of_drho : 0.01s CPU 0.02s WALL ( 45 calls) mix_pot : 0.01s CPU 0.02s WALL ( 15 calls) psymdvscf : 0.47s CPU 0.47s WALL ( 10 calls) dvqpsi_us : 0.04s CPU 0.04s WALL ( 60 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 60 calls) cgsolve : 1.40s CPU 1.45s WALL ( 240 calls) ch_psi : 1.36s CPU 1.40s WALL ( 2626 calls) ch_psi : 1.36s CPU 1.40s WALL ( 2626 calls) h_psiq : 1.25s CPU 1.29s WALL ( 2626 calls) last : 0.11s CPU 0.10s WALL ( 2626 calls) h_psiq : 1.25s CPU 1.29s WALL ( 2626 calls) firstfft : 0.57s CPU 0.54s WALL ( 9300 calls) secondfft : 0.49s CPU 0.55s WALL ( 9300 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 2626 calls) incdrhoscf : 0.13s CPU 0.12s WALL ( 225 calls) General routines calbec : 0.09s CPU 0.08s WALL ( 5437 calls) fft : 0.01s CPU 0.01s WALL ( 139 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 1.21s CPU 1.23s WALL ( 22320 calls) davcio : 0.00s CPU 0.02s WALL ( 978 calls) write_rec : 0.02s CPU 0.02s WALL ( 17 calls) PHONON : 2.55s CPU 2.64s WALL This run was terminated on: 15:58: 4 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/si.phX.out0000644000175000017500000006240012341332531017610 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 15:58: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 42 1365 1365 264 Max 127 127 43 1368 1368 267 Sum 253 253 85 2733 2733 531 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 54 1365 1365 362 Max 127 127 55 1368 1368 363 Sum 253 253 109 2733 2733 725 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 181, 4) NL pseudopotentials 0.02 Mb ( 181, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1365) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 181, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/silicon.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.2 secs End of band structure calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 1.1250 0.1250 0.1250 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.1250 0.1250 0.3750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.1250 0.1250 0.6250 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.1250 0.3750 0.3750 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 1.1250 0.3750 0.8750 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.1250 0.6250 0.6250 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 1.3750 0.3750 0.3750 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 0.3750 0.1250 0.1250 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 1.3750 0.1250 0.1250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.6250 0.1250 0.1250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 1.6250 0.1250 0.1250 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.8750 0.1250 0.1250 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 1.8750 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.3750 0.3750 0.1250 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 1.3750 0.3750 0.1250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.3750 0.6250 0.1250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.3750 0.6250 0.1250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.6250 0.1250 0.3750 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 1.6250 0.1250 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.3750 0.8750 0.1250 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 1.3750 0.8750 0.1250 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 0.8750 0.1250 0.3750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0784 3.2106 k = 1.8750 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9910 k = 0.6250 0.6250 0.1250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 1.6250 0.6250 0.1250 ( 340 PWs) bands (ev): -3.5490 0.3751 2.8565 4.2745 k = 0.6250 0.3750 0.3750 ( 343 PWs) bands (ev): -3.3346 -0.5842 3.9340 4.6556 k = 1.6250 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 highest occupied level (ev): 5.9568 Writing output data file silicon.save bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.52s CPU 0.54s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 0.6 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-08 iter # 2 total cpu time : 0.8 secs av.it.: 9.2 thresh= 1.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.486E-10 iter # 3 total cpu time : 1.0 secs av.it.: 8.7 thresh= 2.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.018E-11 iter # 4 total cpu time : 1.1 secs av.it.: 8.7 thresh= 4.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.439E-14 iter # 5 total cpu time : 1.3 secs av.it.: 9.4 thresh= 1.562E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.815E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.902E-06 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 1.975E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.076E-06 iter # 3 total cpu time : 1.7 secs av.it.: 8.7 thresh= 1.037E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.768E-10 iter # 4 total cpu time : 1.9 secs av.it.: 8.6 thresh= 1.330E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.719E-12 iter # 5 total cpu time : 2.1 secs av.it.: 8.7 thresh= 1.311E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.438E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 2.2 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-05 iter # 2 total cpu time : 2.3 secs av.it.: 8.9 thresh= 4.315E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.536E-05 iter # 3 total cpu time : 2.5 secs av.it.: 8.2 thresh= 5.036E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.220E-09 iter # 4 total cpu time : 2.7 secs av.it.: 8.7 thresh= 7.225E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.481E-11 iter # 5 total cpu time : 2.8 secs av.it.: 8.5 thresh= 8.649E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.243E-12 iter # 6 total cpu time : 3.0 secs av.it.: 8.4 thresh= 1.498E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.101E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.209796 [THz] = 140.423671 [cm-1] freq ( 2) = 4.209796 [THz] = 140.423671 [cm-1] freq ( 3) = 12.237959 [THz] = 408.214384 [cm-1] freq ( 4) = 12.237959 [THz] = 408.214384 [cm-1] freq ( 5) = 13.745705 [THz] = 458.507375 [cm-1] freq ( 6) = 13.745705 [THz] = 458.507375 [cm-1] ************************************************************************** init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.20s CPU 0.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.20s CPU 0.20s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 230 calls) cegterg : 0.16s CPU 0.16s WALL ( 20 calls) Called by *egterg: h_psi : 0.14s CPU 0.14s WALL ( 268 calls) g_psi : 0.00s CPU 0.00s WALL ( 228 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 248 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.04s WALL ( 3313 calls) General routines calbec : 0.09s CPU 0.11s WALL ( 6698 calls) fft : 0.01s CPU 0.01s WALL ( 103 calls) ffts : 0.00s CPU 0.01s WALL ( 78 calls) fftw : 1.71s CPU 1.70s WALL ( 29330 calls) davcio : 0.00s CPU 0.02s WALL ( 1420 calls) Parallel routines fft_scatter : 0.47s CPU 0.38s WALL ( 29511 calls) PHONON : 2.88s CPU 2.97s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.02s CPU 0.02s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 2.36s CPU 2.43s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.36s CPU 2.43s WALL ( 1 calls) solve_linter : 2.34s CPU 2.42s WALL ( 3 calls) drhodv : 0.01s CPU 0.01s WALL ( 3 calls) dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.36s CPU 2.43s WALL ( 1 calls) solve_linter : 2.34s CPU 2.42s WALL ( 3 calls) solve_linter : 2.34s CPU 2.42s WALL ( 3 calls) dvqpsi_us : 0.05s CPU 0.04s WALL ( 60 calls) ortho : 0.01s CPU 0.01s WALL ( 320 calls) cgsolve : 1.74s CPU 1.80s WALL ( 320 calls) incdrhoscf : 0.18s CPU 0.18s WALL ( 320 calls) vpsifft : 0.13s CPU 0.14s WALL ( 260 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 32 calls) mix_pot : 0.01s CPU 0.01s WALL ( 16 calls) psymdvscf : 0.17s CPU 0.17s WALL ( 16 calls) dvqpsi_us : 0.05s CPU 0.04s WALL ( 60 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 1.74s CPU 1.80s WALL ( 320 calls) ch_psi : 1.68s CPU 1.73s WALL ( 3045 calls) ch_psi : 1.68s CPU 1.73s WALL ( 3045 calls) h_psiq : 1.57s CPU 1.60s WALL ( 3045 calls) last : 0.10s CPU 0.12s WALL ( 3045 calls) h_psiq : 1.57s CPU 1.60s WALL ( 3045 calls) firstfft : 0.64s CPU 0.67s WALL ( 11093 calls) secondfft : 0.71s CPU 0.69s WALL ( 11093 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 3313 calls) incdrhoscf : 0.18s CPU 0.18s WALL ( 320 calls) General routines calbec : 0.09s CPU 0.11s WALL ( 6698 calls) fft : 0.01s CPU 0.01s WALL ( 103 calls) ffts : 0.00s CPU 0.01s WALL ( 78 calls) fftw : 1.71s CPU 1.70s WALL ( 29330 calls) davcio : 0.00s CPU 0.02s WALL ( 1420 calls) write_rec : 0.02s CPU 0.03s WALL ( 19 calls) PHONON : 2.88s CPU 2.97s WALL This run was terminated on: 15:58: 8 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/c.phG.out0000644000175000017500000003341612341332531017403 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 15:58:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 237 81 30 3367 727 165 Max 238 82 31 3368 732 166 Sum 475 163 61 6735 1459 331 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 6.74000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 345.2084 ( 3368 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 124.2750 ( 732 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 0.64s CPU 0.66s WALL Electric Fields Calculation iter # 1 total cpu time : 1.0 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.278E-08 iter # 2 total cpu time : 1.3 secs av.it.: 11.5 thresh= 1.131E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-10 iter # 3 total cpu time : 1.6 secs av.it.: 11.7 thresh= 1.275E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.528E-12 iter # 4 total cpu time : 1.8 secs av.it.: 11.8 thresh= 2.744E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.183E-14 iter # 5 total cpu time : 2.1 secs av.it.: 11.5 thresh= 1.088E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.083E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 5.756035726 -0.000000000 -0.000000000 ) ( -0.000000000 5.756035726 0.000000000 ) ( -0.000000000 0.000000000 5.756035726 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04185 -0.00000 0.00000 ) Ey ( 0.00000 0.04185 -0.00000 ) Ez ( 0.00000 -0.00000 0.04185 ) atom 2 C Ex ( 0.04185 -0.00000 0.00000 ) Ey ( -0.00000 0.04185 -0.00000 ) Ez ( 0.00000 -0.00000 0.04185 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-07 iter # 2 total cpu time : 3.0 secs av.it.: 11.4 thresh= 4.894E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.157E-10 iter # 3 total cpu time : 3.3 secs av.it.: 11.2 thresh= 2.856E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-11 iter # 4 total cpu time : 3.7 secs av.it.: 10.4 thresh= 3.934E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-14 iter # 5 total cpu time : 4.0 secs av.it.: 11.4 thresh= 1.019E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.910E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-07 iter # 2 total cpu time : 4.7 secs av.it.: 11.1 thresh= 3.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.464E-10 iter # 3 total cpu time : 5.0 secs av.it.: 10.3 thresh= 1.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-11 iter # 4 total cpu time : 5.3 secs av.it.: 10.5 thresh= 4.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.320E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.756035726 -0.000000000 -0.000000000 ) ( -0.000000000 5.756035726 0.000000000 ) ( -0.000000000 0.000000000 5.756035726 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04185 -0.00000 0.00000 ) Ey ( 0.00000 0.04185 -0.00000 ) Ez ( 0.00000 -0.00000 0.04185 ) atom 2 C Ex ( 0.04185 -0.00000 0.00000 ) Ey ( -0.00000 0.04185 -0.00000 ) Ez ( 0.00000 -0.00000 0.04185 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.704931 [THz] = 23.513960 [cm-1] freq ( 2) = 0.704931 [THz] = 23.513960 [cm-1] freq ( 3) = 0.704931 [THz] = 23.513960 [cm-1] freq ( 4) = 38.441479 [THz] = 1282.269704 [cm-1] freq ( 5) = 38.441479 [THz] = 1282.269704 [cm-1] freq ( 6) = 38.441479 [THz] = 1282.269704 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 23.5 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 1282.3 [cm-1] --> T_2g G_25' G_5+ R PHONON : 5.21s CPU 5.36s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.22s CPU 0.22s WALL ( 1 calls) phq_init : 0.22s CPU 0.22s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.18s CPU 0.18s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) dvanqq : 0.04s CPU 0.04s WALL ( 1 calls) drho : 0.04s CPU 0.04s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1.39s CPU 1.44s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.22s CPU 0.22s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.95s CPU 3.03s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.95s CPU 3.03s WALL ( 1 calls) solve_linter : 2.95s CPU 3.01s WALL ( 2 calls) drhodv : 0.00s CPU 0.00s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.95s CPU 3.03s WALL ( 1 calls) solve_linter : 2.95s CPU 3.01s WALL ( 2 calls) solve_linter : 2.95s CPU 3.01s WALL ( 2 calls) dvqpsi_us : 0.03s CPU 0.03s WALL ( 60 calls) ortho : 0.01s CPU 0.01s WALL ( 225 calls) cgsolve : 1.20s CPU 1.24s WALL ( 225 calls) incdrhoscf : 0.05s CPU 0.07s WALL ( 225 calls) addusddens : 0.10s CPU 0.10s WALL ( 11 calls) vpsifft : 0.02s CPU 0.03s WALL ( 105 calls) dv_of_drho : 0.06s CPU 0.06s WALL ( 45 calls) mix_pot : 0.05s CPU 0.09s WALL ( 14 calls) psymdvscf : 1.85s CPU 1.85s WALL ( 9 calls) newdq : 0.18s CPU 0.18s WALL ( 14 calls) adddvscf : 0.00s CPU 0.00s WALL ( 165 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.03s CPU 0.03s WALL ( 60 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 60 calls) cgsolve : 1.20s CPU 1.24s WALL ( 225 calls) ch_psi : 1.17s CPU 1.20s WALL ( 3002 calls) ch_psi : 1.17s CPU 1.20s WALL ( 3002 calls) h_psiq : 1.00s CPU 1.05s WALL ( 3002 calls) last : 0.15s CPU 0.14s WALL ( 3002 calls) h_psiq : 1.00s CPU 1.05s WALL ( 3002 calls) firstfft : 0.47s CPU 0.51s WALL ( 10418 calls) secondfft : 0.30s CPU 0.32s WALL ( 10418 calls) add_vuspsi : 0.05s CPU 0.05s WALL ( 3002 calls) incdrhoscf : 0.05s CPU 0.07s WALL ( 225 calls) addusdbec : 0.01s CPU 0.01s WALL ( 255 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 0.14s CPU 0.13s WALL ( 7404 calls) fft : 0.12s CPU 0.12s WALL ( 328 calls) ffts : 0.00s CPU 0.01s WALL ( 172 calls) fftw : 0.69s CPU 0.70s WALL ( 24576 calls) cinterpolate : 0.04s CPU 0.04s WALL ( 93 calls) davcio : 0.00s CPU 0.05s WALL ( 1199 calls) write_rec : 0.02s CPU 0.03s WALL ( 16 calls) PHONON : 5.21s CPU 5.36s WALL This run was terminated on: 15:58:24 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example01/reference/si.phXsingle.out0000644000175000017500000002775612341332531021031 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 15:58:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 42 1365 1365 264 Max 127 127 43 1368 1368 267 Sum 253 253 85 2733 2733 531 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 126 54 1365 1365 362 Max 127 127 55 1368 1368 363 Sum 253 253 109 2733 2733 725 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08000 Si( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 256 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 183, 4) NL pseudopotentials 0.02 Mb ( 183, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1365) G-vector shells 0.00 Mb ( 65) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 183, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/silicon.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 1.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 5.9568 Writing output data file silicon.save bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 189.7462 ( 1365 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 256 PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - Not done in this run Representation 3 1 modes - To be done Representation 4 1 modes - Not done in this run Representation 5 1 modes - Not done in this run Representation 6 1 modes - Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.14s CPU 2.18s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.812E-06 iter # 2 total cpu time : 3.0 secs av.it.: 8.6 thresh= 2.795E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.138E-06 iter # 3 total cpu time : 3.4 secs av.it.: 8.2 thresh= 1.462E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.112E-10 iter # 4 total cpu time : 3.9 secs av.it.: 8.2 thresh= 2.667E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-11 iter # 5 total cpu time : 4.3 secs av.it.: 8.0 thresh= 3.434E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.112E-14 iter # 6 total cpu time : 4.8 secs av.it.: 8.6 thresh= 1.453E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.182E-16 End of self-consistent calculation Convergence has been achieved Dynamical matrix: 3 1 -0.000000 0.000000 3 2 -0.000000 -0.000001 3 3 0.244348 0.000000 3 4 0.000000 0.000000 3 5 -0.202439 0.000000 3 6 0.000000 0.000001 PHONON : 4.66s CPU 4.78s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.04s CPU 0.05s WALL ( 1 calls) phq_init : 0.04s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 2.52s CPU 2.60s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.52s CPU 2.60s WALL ( 1 calls) solve_linter : 2.51s CPU 2.59s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 2.52s CPU 2.60s WALL ( 1 calls) solve_linter : 2.51s CPU 2.59s WALL ( 1 calls) solve_linter : 2.51s CPU 2.59s WALL ( 1 calls) dvqpsi_us : 0.03s CPU 0.04s WALL ( 64 calls) ortho : 0.01s CPU 0.01s WALL ( 384 calls) cgsolve : 2.02s CPU 2.08s WALL ( 384 calls) incdrhoscf : 0.22s CPU 0.22s WALL ( 384 calls) vpsifft : 0.18s CPU 0.17s WALL ( 320 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 6 calls) dvqpsi_us : 0.03s CPU 0.04s WALL ( 64 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 64 calls) cgsolve : 2.02s CPU 2.08s WALL ( 384 calls) ch_psi : 1.94s CPU 2.01s WALL ( 3497 calls) ch_psi : 1.94s CPU 2.01s WALL ( 3497 calls) h_psiq : 1.80s CPU 1.85s WALL ( 3497 calls) last : 0.13s CPU 0.14s WALL ( 3497 calls) h_psiq : 1.80s CPU 1.85s WALL ( 3497 calls) firstfft : 0.77s CPU 0.78s WALL ( 12786 calls) secondfft : 0.79s CPU 0.79s WALL ( 12786 calls) add_vuspsi : 0.07s CPU 0.08s WALL ( 5271 calls) incdrhoscf : 0.22s CPU 0.22s WALL ( 384 calls) General routines calbec : 0.16s CPU 0.17s WALL ( 9664 calls) fft : 0.00s CPU 0.00s WALL ( 25 calls) ffts : 0.00s CPU 0.01s WALL ( 70 calls) fftw : 2.78s CPU 2.74s WALL ( 44882 calls) davcio : 0.00s CPU 0.02s WALL ( 2278 calls) write_rec : 0.01s CPU 0.01s WALL ( 7 calls) PHONON : 4.66s CPU 4.78s WALL This run was terminated on: 15:58:16 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Partial_example/0000755000175000017500000000000012341332543015264 5ustar mbambaPHonon/examples/Partial_example/README0000644000175000017500000000137212341332531016144 0ustar mbambaThis example tests the use of ph.x to calculate a part of the dynamical matrix. The calculation proceeds as follows: 1) make a self-consistent calculation for CH4 at the Gamma point (input=ch4.scf.in, output=ch4.scf.out). 2) make a phonon calculation at the Gamma point and calculate all the modes just for comparison. (input=ch4.phG.in, output=ch4.phG.out). 3) make a phonon calculation at the Gamma point and calculate only the mode with A1 symmetry. (input=ch4.phA1.in, output=ch4.phA1.out). 4) make a phonon calculation at the Gamma point and calculate only the modes with E symmetry. (input=ch4.phE.in1, output=ch4.phE.out1). 5) recover previous calculation and finish the E mode. (input=ch4.phE.in2, output=ch4.phE.out2). PHonon/examples/Partial_example/run_example0000755000175000017500000001245212341332531017532 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests the computation of a part of the dynamical matrix. " $ECHO "It shows how to compute only the frequency of the modes of CH4 of" $ECHO "A1 symmetry or only the modes of E symmetry." $ECHO "The latter calculation is done in two parts recovering the run." $ECHO "These frequencies are compared with a complete calculation." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.UPF " $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ch4* rm -rf $TMP_DIR/_ph0/ch4* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.in << EOF ch4 ch4 molecule in a cubic box &control calculation = 'scf', restart_mode='from_scratch', prefix='ch4', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =15.0, nat=5, ntyp= 2, ecutwfc =25.0, ecutrho =300.0, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / ATOMIC_SPECIES H 0.0 H.pz-kjpaw.UPF C 0.0 C.pz-kjpaw.UPF ATOMIC_POSITIONS (alat) H 0.080728893 0.080728893 0.080728893 H -0.080728893 -0.080728893 0.080728893 H 0.080728893 -0.080728893 -0.080728893 H -0.080728893 0.080728893 -0.080728893 C 0.000000000 0.000000000 0.000000000 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.phG.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. ldiag=.true., fildyn='ch4_a1.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.phG.in > ch4.phG.out check_failure $? $ECHO " done" # normal mode calculation for CH4 (only A1 symmetry, first representation) cat > ch4.phA1.in << EOF vibrations of ch4, only modes of A1 symmetry &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. start_irr=1, last_irr=1, ldiag=.true., fildyn='ch4_a1.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for A1 symmetry mode of CH4...\c" $PH_COMMAND < ch4.phA1.in > ch4.phA1.out check_failure $? $ECHO " done" $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ch4* rm -rf $TMP_DIR/_ph0/ch4* $ECHO " done" $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 (only E symmetry) cat > ch4.phE.in1 << EOF vibrations of ch4, only modes of E symmetry &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. start_irr=2, last_irr=2, max_seconds=15, ldiag=.true., fildyn='ch4_e.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for E symmetry modes in CH4...\c" $PH_COMMAND < ch4.phE.in1 > ch4.phE.out1 $ECHO " done" # normal mode calculation for CH4 (only E symmetry) cat > ch4.phE.in2 << EOF vibrations of ch4, only modes of E symmetry &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', nogg=.true. start_irr=2, last_irr=2, recover=.true., ldiag=.true., fildyn='ch4_e.dyn', / 0.0 0.0 0.0 EOF $ECHO " recover normal mode calculation for E symmetry modes in CH4...\c" $PH_COMMAND < ch4.phE.in2 > ch4.phE.out2 check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/Partial_example/reference/0000755000175000017500000000000012341332543017222 5ustar mbambaPHonon/examples/Partial_example/reference/ch4.phE.out20000644000175000017500000002556512341332531021240 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16:22:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 3.527E-05 0.000E+00 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 Not done in this run Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, PHONON : 9.92s CPU 10.03s WALL Representation # 2 modes # 2 3 Self-consistent Calculation iter # 2 total cpu time : 13.6 secs av.it.: 11.0 thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-11 iter # 3 total cpu time : 17.1 secs av.it.: 10.0 thresh= 3.874E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-13 iter # 4 total cpu time : 20.5 secs av.it.: 10.0 thresh= 3.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.376E-16 iter # 5 total cpu time : 23.9 secs av.it.: 10.0 thresh= 2.894E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.127E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.000001 [THz] = -0.000027 [cm-1] freq ( 2) = -0.000001 [THz] = -0.000019 [cm-1] freq ( 3) = -0.000000 [THz] = -0.000015 [cm-1] freq ( 4) = -0.000000 [THz] = -0.000010 [cm-1] freq ( 5) = 0.000000 [THz] = 0.000000 [cm-1] freq ( 6) = 0.000000 [THz] = 0.000014 [cm-1] freq ( 7) = 0.000001 [THz] = 0.000017 [cm-1] freq ( 8) = 0.000001 [THz] = 0.000018 [cm-1] freq ( 9) = 0.000001 [THz] = 0.000021 [cm-1] freq ( 10) = 0.000001 [THz] = 0.000023 [cm-1] freq ( 11) = 0.000001 [THz] = 0.000028 [cm-1] freq ( 12) = 0.000001 [THz] = 0.000029 [cm-1] freq ( 13) = 0.000001 [THz] = 0.000031 [cm-1] freq ( 14) = 43.569166 [THz] = 1453.310930 [cm-1] freq ( 15) = 43.569166 [THz] = 1453.310930 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 14 - 15) = 1453.3 [cm-1] --> E G_12 P_3 R PHONON : 24.09s CPU 24.66s WALL INITIALIZATION: phq_setup : 0.07s CPU 0.07s WALL ( 1 calls) phq_init : 8.76s CPU 8.83s WALL ( 1 calls) phq_init : 8.76s CPU 8.83s WALL ( 1 calls) set_drhoc : 2.61s CPU 2.61s WALL ( 1 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.17s CPU 0.18s WALL ( 1 calls) newd : 0.17s CPU 0.18s WALL ( 1 calls) drho : 2.25s CPU 2.33s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 14.16s CPU 14.62s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 14.16s CPU 14.62s WALL ( 1 calls) solve_linter : 14.12s CPU 14.56s WALL ( 1 calls) drhodv : 0.04s CPU 0.04s WALL ( 1 calls) phqscf : 14.16s CPU 14.62s WALL ( 1 calls) solve_linter : 14.12s CPU 14.56s WALL ( 1 calls) solve_linter : 14.12s CPU 14.56s WALL ( 1 calls) ortho : 0.01s CPU 0.01s WALL ( 8 calls) cgsolve : 1.10s CPU 1.11s WALL ( 8 calls) incdrhoscf : 0.07s CPU 0.07s WALL ( 8 calls) addusddens : 2.82s CPU 2.87s WALL ( 10 calls) vpsifft : 0.07s CPU 0.07s WALL ( 8 calls) dv_of_drho : 0.62s CPU 0.63s WALL ( 8 calls) mix_pot : 0.18s CPU 0.30s WALL ( 4 calls) psymdvscf : 8.33s CPU 8.52s WALL ( 4 calls) newdq : 1.30s CPU 1.31s WALL ( 4 calls) adddvscf : 0.00s CPU 0.00s WALL ( 8 calls) drhodvus : 0.05s CPU 0.07s WALL ( 1 calls) cgsolve : 1.10s CPU 1.11s WALL ( 8 calls) ch_psi : 1.08s CPU 1.08s WALL ( 90 calls) ch_psi : 1.08s CPU 1.08s WALL ( 90 calls) h_psiq : 1.01s CPU 1.01s WALL ( 90 calls) last : 0.06s CPU 0.07s WALL ( 90 calls) h_psiq : 1.01s CPU 1.01s WALL ( 90 calls) firstfft : 0.58s CPU 0.58s WALL ( 334 calls) secondfft : 0.31s CPU 0.31s WALL ( 334 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 90 calls) incdrhoscf : 0.07s CPU 0.07s WALL ( 8 calls) addusdbec : 0.01s CPU 0.01s WALL ( 23 calls) drhodvus : 0.05s CPU 0.07s WALL ( 1 calls) General routines calbec : 0.06s CPU 0.07s WALL ( 223 calls) fft : 2.06s CPU 2.07s WALL ( 134 calls) ffts : 0.09s CPU 0.09s WALL ( 64 calls) fftw : 0.79s CPU 0.80s WALL ( 860 calls) cinterpolate : 0.61s CPU 0.62s WALL ( 33 calls) davcio : 0.00s CPU 0.18s WALL ( 90 calls) write_rec : 0.01s CPU 0.05s WALL ( 5 calls) PHONON : 24.09s CPU 24.66s WALL This run was terminated on: 16:22:58 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Partial_example/reference/ch4.phA1.out0000644000175000017500000002760612341332531021231 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16:21:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 3.527E-05 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 To be done Representation 2 2 modes -E G_12 P_3 Not done in this run Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, Alpha used in Ewald sum = 2.8000 negative rho (up, down): 3.527E-05 0.000E+00 PHONON : 21.14s CPU 21.26s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23.1 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-08 iter # 2 total cpu time : 24.9 secs av.it.: 10.0 thresh= 1.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-09 iter # 3 total cpu time : 26.9 secs av.it.: 10.0 thresh= 9.619E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.806E-11 iter # 4 total cpu time : 28.7 secs av.it.: 9.0 thresh= 5.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.176E-12 iter # 5 total cpu time : 30.7 secs av.it.: 9.0 thresh= 2.485E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-14 iter # 6 total cpu time : 32.6 secs av.it.: 10.0 thresh= 1.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.773E-17 iter # 7 total cpu time : 34.4 secs av.it.: 10.0 thresh= 8.230E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-19 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.000002 [THz] = -0.000055 [cm-1] freq ( 2) = -0.000001 [THz] = -0.000031 [cm-1] freq ( 3) = -0.000001 [THz] = -0.000030 [cm-1] freq ( 4) = -0.000001 [THz] = -0.000027 [cm-1] freq ( 5) = -0.000001 [THz] = -0.000027 [cm-1] freq ( 6) = -0.000000 [THz] = -0.000011 [cm-1] freq ( 7) = -0.000000 [THz] = -0.000009 [cm-1] freq ( 8) = -0.000000 [THz] = -0.000000 [cm-1] freq ( 9) = 0.000000 [THz] = 0.000011 [cm-1] freq ( 10) = 0.000001 [THz] = 0.000019 [cm-1] freq ( 11) = 0.000001 [THz] = 0.000023 [cm-1] freq ( 12) = 0.000001 [THz] = 0.000037 [cm-1] freq ( 13) = 0.000001 [THz] = 0.000038 [cm-1] freq ( 14) = 0.000002 [THz] = 0.000058 [cm-1] freq ( 15) = 88.949792 [THz] = 2967.045681 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 15 - 15) = 2967.0 [cm-1] --> A_1 G_1 P_1 R PHONON : 34.47s CPU 34.84s WALL INITIALIZATION: phq_setup : 0.07s CPU 0.07s WALL ( 1 calls) phq_init : 19.98s CPU 20.07s WALL ( 1 calls) phq_init : 19.98s CPU 20.07s WALL ( 1 calls) set_drhoc : 7.84s CPU 7.83s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.17s CPU 0.18s WALL ( 1 calls) newd : 0.17s CPU 0.18s WALL ( 1 calls) dvanqq : 5.35s CPU 5.35s WALL ( 1 calls) drho : 2.25s CPU 2.34s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.84s CPU 5.84s WALL ( 1 calls) phqscf : 13.32s CPU 13.56s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 13.32s CPU 13.56s WALL ( 1 calls) solve_linter : 13.29s CPU 13.52s WALL ( 1 calls) drhodv : 0.04s CPU 0.04s WALL ( 1 calls) dynmat0 : 5.84s CPU 5.84s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.25s WALL ( 1 calls) d2ionq : 0.27s CPU 0.27s WALL ( 1 calls) dynmatcc : 5.32s CPU 5.32s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.25s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 13.32s CPU 13.56s WALL ( 1 calls) solve_linter : 13.29s CPU 13.52s WALL ( 1 calls) solve_linter : 13.29s CPU 13.52s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls) ortho : 0.01s CPU 0.01s WALL ( 7 calls) cgsolve : 0.90s CPU 0.91s WALL ( 7 calls) incdrhoscf : 0.06s CPU 0.07s WALL ( 7 calls) addusddens : 3.16s CPU 3.21s WALL ( 13 calls) vpsifft : 0.06s CPU 0.05s WALL ( 6 calls) dv_of_drho : 0.54s CPU 0.55s WALL ( 7 calls) mix_pot : 0.18s CPU 0.30s WALL ( 7 calls) psymdvscf : 7.88s CPU 7.88s WALL ( 7 calls) newdq : 1.23s CPU 1.25s WALL ( 7 calls) adddvscf : 0.00s CPU 0.00s WALL ( 6 calls) drhodvus : 0.02s CPU 0.05s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 1 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.90s CPU 0.91s WALL ( 7 calls) ch_psi : 0.88s CPU 0.89s WALL ( 70 calls) ch_psi : 0.88s CPU 0.89s WALL ( 70 calls) h_psiq : 0.82s CPU 0.83s WALL ( 70 calls) last : 0.06s CPU 0.06s WALL ( 70 calls) h_psiq : 0.82s CPU 0.83s WALL ( 70 calls) firstfft : 0.48s CPU 0.48s WALL ( 270 calls) secondfft : 0.25s CPU 0.26s WALL ( 270 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 70 calls) incdrhoscf : 0.06s CPU 0.07s WALL ( 7 calls) addusdbec : 0.01s CPU 0.01s WALL ( 22 calls) drhodvus : 0.02s CPU 0.05s WALL ( 1 calls) General routines calbec : 0.09s CPU 0.10s WALL ( 183 calls) fft : 1.72s CPU 1.72s WALL ( 111 calls) ffts : 0.09s CPU 0.09s WALL ( 61 calls) fftw : 0.67s CPU 0.67s WALL ( 716 calls) cinterpolate : 0.52s CPU 0.53s WALL ( 29 calls) davcio : 0.00s CPU 0.19s WALL ( 109 calls) write_rec : 0.01s CPU 0.04s WALL ( 8 calls) PHONON : 34.47s CPU 34.84s WALL This run was terminated on: 16:21:51 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Partial_example/reference/ch4.phG.out0000644000175000017500000004100012341332531021136 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16:18:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 3.527E-05 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 To be done Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 To be done Representation 4 3 modes -T_2 G_15 P_4 To be done Representation 5 3 modes -T_2 G_15 P_4 To be done Representation 6 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 3.527E-05 0.000E+00 PHONON : 21.52s CPU 21.70s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23.5 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-08 iter # 2 total cpu time : 25.4 secs av.it.: 10.0 thresh= 1.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-09 iter # 3 total cpu time : 27.8 secs av.it.: 10.0 thresh= 9.619E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.806E-11 iter # 4 total cpu time : 29.7 secs av.it.: 9.0 thresh= 5.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.176E-12 iter # 5 total cpu time : 31.6 secs av.it.: 9.0 thresh= 2.485E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-14 iter # 6 total cpu time : 33.6 secs av.it.: 10.0 thresh= 1.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.773E-17 iter # 7 total cpu time : 35.4 secs av.it.: 10.0 thresh= 8.230E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-19 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 39.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-10 iter # 2 total cpu time : 42.8 secs av.it.: 11.0 thresh= 1.439E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.501E-11 iter # 3 total cpu time : 46.3 secs av.it.: 10.0 thresh= 3.874E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-13 iter # 4 total cpu time : 49.8 secs av.it.: 10.0 thresh= 3.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.376E-16 iter # 5 total cpu time : 53.1 secs av.it.: 10.0 thresh= 2.894E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.127E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 58.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.994E-11 iter # 2 total cpu time : 63.4 secs av.it.: 10.0 thresh= 7.067E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.828E-12 iter # 3 total cpu time : 68.4 secs av.it.: 11.0 thresh= 2.197E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.637E-15 iter # 4 total cpu time : 73.6 secs av.it.: 11.0 thresh= 5.135E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-16 iter # 5 total cpu time : 78.4 secs av.it.: 11.0 thresh= 1.215E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-19 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 7 8 9 Self-consistent Calculation iter # 1 total cpu time : 84.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-10 iter # 2 total cpu time : 89.1 secs av.it.: 13.0 thresh= 1.121E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.229E-12 iter # 3 total cpu time : 94.2 secs av.it.: 12.7 thresh= 2.689E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.774E-13 iter # 4 total cpu time : 99.6 secs av.it.: 12.0 thresh= 4.212E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.821E-15 iter # 5 total cpu time : 104.9 secs av.it.: 12.0 thresh= 8.844E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-16 iter # 6 total cpu time : 110.0 secs av.it.: 11.0 thresh= 1.063E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-18 End of self-consistent calculation Convergence has been achieved Representation # 5 modes # 10 11 12 Self-consistent Calculation iter # 1 total cpu time : 115.7 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E-08 iter # 2 total cpu time : 120.8 secs av.it.: 11.7 thresh= 1.408E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-09 iter # 3 total cpu time : 125.9 secs av.it.: 11.0 thresh= 4.309E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.103E-11 iter # 4 total cpu time : 131.0 secs av.it.: 11.0 thresh= 9.002E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.344E-14 iter # 5 total cpu time : 136.2 secs av.it.: 11.7 thresh= 2.312E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-15 iter # 6 total cpu time : 141.1 secs av.it.: 11.7 thresh= 3.206E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-18 End of self-consistent calculation Convergence has been achieved Representation # 6 modes # 13 14 15 Self-consistent Calculation iter # 1 total cpu time : 146.7 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.579E-10 iter # 2 total cpu time : 151.8 secs av.it.: 12.0 thresh= 1.606E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-11 iter # 3 total cpu time : 156.9 secs av.it.: 12.0 thresh= 4.190E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.395E-13 iter # 4 total cpu time : 162.0 secs av.it.: 12.0 thresh= 9.693E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.986E-15 iter # 5 total cpu time : 167.1 secs av.it.: 12.0 thresh= 5.464E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.255E-16 iter # 6 total cpu time : 171.9 secs av.it.: 12.0 thresh= 1.120E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.659E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -1.454965 [THz] = -48.532410 [cm-1] freq ( 2) = -1.454965 [THz] = -48.532410 [cm-1] freq ( 3) = -1.454965 [THz] = -48.532410 [cm-1] freq ( 4) = 0.409941 [THz] = 13.674156 [cm-1] freq ( 5) = 0.409941 [THz] = 13.674156 [cm-1] freq ( 6) = 0.409941 [THz] = 13.674156 [cm-1] freq ( 7) = 36.654165 [THz] = 1222.651338 [cm-1] freq ( 8) = 36.654165 [THz] = 1222.651338 [cm-1] freq ( 9) = 36.654165 [THz] = 1222.651338 [cm-1] freq ( 10) = 43.569166 [THz] = 1453.310930 [cm-1] freq ( 11) = 43.569166 [THz] = 1453.310930 [cm-1] freq ( 12) = 88.949792 [THz] = 2967.045681 [cm-1] freq ( 13) = 92.668327 [THz] = 3091.082655 [cm-1] freq ( 14) = 92.668327 [THz] = 3091.082655 [cm-1] freq ( 15) = 92.668327 [THz] = 3091.082655 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = -48.5 [cm-1] --> T_1 G_25 P_5 freq ( 4 - 6) = 13.7 [cm-1] --> T_2 G_15 P_4 I+R freq ( 7 - 9) = 1222.7 [cm-1] --> T_2 G_15 P_4 I+R freq ( 10 - 11) = 1453.3 [cm-1] --> E G_12 P_3 R freq ( 12 - 12) = 2967.0 [cm-1] --> A_1 G_1 P_1 R freq ( 13 - 15) = 3091.1 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 2m45.76s CPU 2m53.01s WALL INITIALIZATION: phq_setup : 0.07s CPU 0.07s WALL ( 1 calls) phq_init : 20.35s CPU 20.51s WALL ( 1 calls) phq_init : 20.35s CPU 20.51s WALL ( 1 calls) set_drhoc : 7.83s CPU 7.83s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.17s CPU 0.18s WALL ( 1 calls) newd : 0.17s CPU 0.18s WALL ( 1 calls) dvanqq : 5.35s CPU 5.36s WALL ( 1 calls) drho : 2.20s CPU 2.36s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 6.29s CPU 6.29s WALL ( 1 calls) phqscf : 144.24s CPU 151.30s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 144.24s CPU 151.30s WALL ( 1 calls) solve_linter : 143.96s CPU 150.96s WALL ( 6 calls) drhodv : 0.26s CPU 0.26s WALL ( 6 calls) dynmat0 : 6.29s CPU 6.29s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.26s WALL ( 1 calls) d2ionq : 0.26s CPU 0.26s WALL ( 1 calls) dynmatcc : 5.31s CPU 5.31s WALL ( 1 calls) dynmat_us : 0.25s CPU 0.26s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 144.24s CPU 151.30s WALL ( 1 calls) solve_linter : 143.96s CPU 150.96s WALL ( 6 calls) solve_linter : 143.96s CPU 150.96s WALL ( 6 calls) dvqpsi_us : 0.17s CPU 0.17s WALL ( 15 calls) ortho : 0.07s CPU 0.07s WALL ( 86 calls) cgsolve : 12.41s CPU 12.44s WALL ( 86 calls) incdrhoscf : 0.80s CPU 0.82s WALL ( 86 calls) addusddens : 11.61s CPU 11.92s WALL ( 41 calls) vpsifft : 0.61s CPU 0.61s WALL ( 71 calls) dv_of_drho : 6.74s CPU 6.74s WALL ( 86 calls) mix_pot : 2.02s CPU 4.60s WALL ( 35 calls) psymdvscf : 85.49s CPU 88.95s WALL ( 35 calls) newdq : 13.80s CPU 13.84s WALL ( 35 calls) adddvscf : 0.03s CPU 0.03s WALL ( 71 calls) drhodvus : 0.34s CPU 0.49s WALL ( 6 calls) dvqpsi_us : 0.17s CPU 0.17s WALL ( 15 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 15 calls) cgsolve : 12.41s CPU 12.44s WALL ( 86 calls) ch_psi : 12.12s CPU 12.17s WALL ( 979 calls) ch_psi : 12.12s CPU 12.17s WALL ( 979 calls) h_psiq : 11.30s CPU 11.31s WALL ( 979 calls) last : 0.79s CPU 0.82s WALL ( 979 calls) h_psiq : 11.30s CPU 11.31s WALL ( 979 calls) firstfft : 6.50s CPU 6.51s WALL ( 3630 calls) secondfft : 3.52s CPU 3.52s WALL ( 3630 calls) add_vuspsi : 0.32s CPU 0.28s WALL ( 979 calls) incdrhoscf : 0.80s CPU 0.82s WALL ( 86 calls) addusdbec : 0.06s CPU 0.05s WALL ( 101 calls) drhodvus : 0.34s CPU 0.49s WALL ( 6 calls) General routines calbec : 0.70s CPU 0.72s WALL ( 2215 calls) fft : 14.97s CPU 15.02s WALL ( 967 calls) ffts : 0.46s CPU 0.47s WALL ( 308 calls) fftw : 8.24s CPU 8.24s WALL ( 8700 calls) cinterpolate : 3.51s CPU 3.55s WALL ( 187 calls) davcio : 0.02s CPU 2.83s WALL ( 666 calls) write_rec : 0.05s CPU 0.48s WALL ( 41 calls) PHONON : 2m45.76s CPU 2m53.01s WALL This run was terminated on: 16:21:15 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Partial_example/reference/ch4.phE.out10000644000175000017500000002247212341332531021231 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16:22: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 3.527E-05 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0079 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0079 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0079 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0079 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0107 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 74115 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 14270 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 G_1 P_1 Not done in this run Representation 2 2 modes -E G_12 P_3 To be done Representation 3 3 modes -T_1 G_25 P_5 Not done in this run Representation 4 3 modes -T_2 G_15 P_4 Not done in this run Representation 5 3 modes -T_2 G_15 P_4 Not done in this run Representation 6 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 1, 2, 3, 4, Alpha used in Ewald sum = 2.8000 negative rho (up, down): 3.527E-05 0.000E+00 PHONON : 21.22s CPU 21.45s WALL Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 24.8 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.070E-10 Maximum CPU time exceeded max_seconds = 15.00 elapsed seconds = 23.73 PHONON : 24.44s CPU 24.82s WALL INITIALIZATION: phq_setup : 0.07s CPU 0.07s WALL ( 1 calls) phq_init : 20.07s CPU 20.26s WALL ( 1 calls) phq_init : 20.07s CPU 20.26s WALL ( 1 calls) set_drhoc : 7.96s CPU 7.97s WALL ( 3 calls) init_vloc : 0.07s CPU 0.07s WALL ( 1 calls) init_us_1 : 0.17s CPU 0.18s WALL ( 1 calls) newd : 0.17s CPU 0.18s WALL ( 1 calls) dvanqq : 5.31s CPU 5.33s WALL ( 1 calls) drho : 2.28s CPU 2.46s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 5.97s CPU 5.98s WALL ( 1 calls) phqscf : 3.22s CPU 3.38s WALL ( 1 calls) phqscf : 3.22s CPU 3.38s WALL ( 2 calls) solve_linter : 3.22s CPU 3.38s WALL ( 1 calls) dynmat0 : 5.97s CPU 5.98s WALL ( 1 calls) dynmat_us : 0.26s CPU 0.26s WALL ( 1 calls) d2ionq : 0.27s CPU 0.27s WALL ( 1 calls) dynmatcc : 5.43s CPU 5.44s WALL ( 1 calls) dynmat_us : 0.26s CPU 0.26s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.22s CPU 3.38s WALL ( 3 calls) solve_linter : 3.22s CPU 3.38s WALL ( 2 calls) solve_linter : 3.22s CPU 3.38s WALL ( 3 calls) dvqpsi_us : 0.03s CPU 0.03s WALL ( 2 calls) ortho : 0.00s CPU 0.00s WALL ( 2 calls) cgsolve : 0.14s CPU 0.14s WALL ( 2 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 2 calls) addusddens : 2.09s CPU 2.21s WALL ( 7 calls) dv_of_drho : 0.15s CPU 0.15s WALL ( 2 calls) mix_pot : 0.01s CPU 0.02s WALL ( 1 calls) psymdvscf : 2.10s CPU 2.22s WALL ( 1 calls) newdq : 0.32s CPU 0.33s WALL ( 1 calls) dvqpsi_us : 0.03s CPU 0.03s WALL ( 2 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 2 calls) cgsolve : 0.14s CPU 0.14s WALL ( 2 calls) ch_psi : 0.14s CPU 0.14s WALL ( 10 calls) ch_psi : 0.14s CPU 0.14s WALL ( 10 calls) h_psiq : 0.13s CPU 0.13s WALL ( 10 calls) last : 0.01s CPU 0.01s WALL ( 10 calls) h_psiq : 0.13s CPU 0.13s WALL ( 10 calls) firstfft : 0.07s CPU 0.07s WALL ( 38 calls) secondfft : 0.04s CPU 0.04s WALL ( 38 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 10 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 2 calls) addusdbec : 0.01s CPU 0.01s WALL ( 17 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 49 calls) fft : 0.89s CPU 0.90s WALL ( 55 calls) ffts : 0.06s CPU 0.06s WALL ( 37 calls) fftw : 0.18s CPU 0.17s WALL ( 172 calls) cinterpolate : 0.34s CPU 0.35s WALL ( 19 calls) davcio : 0.00s CPU 0.05s WALL ( 25 calls) write_rec : 0.00s CPU 0.01s WALL ( 1 calls) PHONON : 24.44s CPU 24.83s WALL This run was terminated on: 16:22:33 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Partial_example/reference/ch4.scf.out0000644000175000017500000004463612341332531021215 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16:21:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1345 447 109 74114 14257 1779 Max 1347 448 110 74115 14270 1784 Sum 5385 1789 437 296459 57051 7123 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00794 H( 1.00) C 4.00 12.01070 C( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 1781, 4) NL pseudopotentials 0.43 Mb ( 1781, 16) Each V/rho on FFT grid 2.84 Mb ( 186300) Each G-vector array 0.57 Mb ( 74115) G-vector shells 0.01 Mb ( 1428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 1781, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 22.74 Mb ( 186300, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 4.417E-05 0.000E+00 Starting wfc are 20 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.2 secs per-process dynamical memory: 41.3 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 2.642E-06 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -22.27283513 Ry Harris-Foulkes estimate = -22.67829827 Ry estimated scf accuracy < 0.68608387 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 2.0 negative rho (up, down): 4.346E-05 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -22.41153886 Ry Harris-Foulkes estimate = -22.43146464 Ry estimated scf accuracy < 0.04767881 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.0 negative rho (up, down): 1.914E-03 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -22.41104300 Ry Harris-Foulkes estimate = -22.41711595 Ry estimated scf accuracy < 0.01278747 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 2.0 negative rho (up, down): 3.891E-04 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -22.41204659 Ry Harris-Foulkes estimate = -22.41432290 Ry estimated scf accuracy < 0.00507303 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 1.0 negative rho (up, down): 2.117E-04 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -22.41226289 Ry Harris-Foulkes estimate = -22.41238088 Ry estimated scf accuracy < 0.00048380 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.05E-06, avg # of iterations = 2.0 negative rho (up, down): 9.847E-05 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -22.41231790 Ry Harris-Foulkes estimate = -22.41234690 Ry estimated scf accuracy < 0.00008045 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.0 negative rho (up, down): 5.181E-05 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -22.41233294 Ry Harris-Foulkes estimate = -22.41233393 Ry estimated scf accuracy < 0.00000845 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.0 negative rho (up, down): 3.752E-05 0.000E+00 total cpu time spent up to now is 5.8 secs total energy = -22.41233149 Ry Harris-Foulkes estimate = -22.41233327 Ry estimated scf accuracy < 0.00000558 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.97E-08, avg # of iterations = 1.0 negative rho (up, down): 3.544E-05 0.000E+00 total cpu time spent up to now is 6.4 secs total energy = -22.41233092 Ry Harris-Foulkes estimate = -22.41233177 Ry estimated scf accuracy < 0.00000515 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 1.0 negative rho (up, down): 3.505E-05 0.000E+00 total cpu time spent up to now is 6.9 secs total energy = -22.41232975 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000388 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.85E-08, avg # of iterations = 1.0 negative rho (up, down): 3.511E-05 0.000E+00 total cpu time spent up to now is 7.5 secs total energy = -22.41233088 Ry Harris-Foulkes estimate = -22.41232998 Ry estimated scf accuracy < 0.00000100 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 3.510E-05 0.000E+00 total cpu time spent up to now is 8.1 secs total energy = -22.41233092 Ry Harris-Foulkes estimate = -22.41233101 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 3.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 8.7 secs total energy = -22.41233139 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.0 negative rho (up, down): 3.538E-05 0.000E+00 total cpu time spent up to now is 9.3 secs total energy = -22.41233156 Ry Harris-Foulkes estimate = -22.41233155 Ry estimated scf accuracy < 0.00000091 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 negative rho (up, down): 3.563E-05 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -22.41233191 Ry Harris-Foulkes estimate = -22.41233156 Ry estimated scf accuracy < 0.00000095 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 3.0 negative rho (up, down): 3.566E-05 0.000E+00 total cpu time spent up to now is 10.4 secs total energy = -22.41233189 Ry Harris-Foulkes estimate = -22.41233195 Ry estimated scf accuracy < 0.00000214 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 negative rho (up, down): 3.540E-05 0.000E+00 total cpu time spent up to now is 11.0 secs total energy = -22.41233051 Ry Harris-Foulkes estimate = -22.41233189 Ry estimated scf accuracy < 0.00000202 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 4.0 negative rho (up, down): 3.540E-05 0.000E+00 total cpu time spent up to now is 11.6 secs total energy = -22.41233100 Ry Harris-Foulkes estimate = -22.41233101 Ry estimated scf accuracy < 0.00000010 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.0 negative rho (up, down): 3.541E-05 0.000E+00 total cpu time spent up to now is 12.2 secs total energy = -22.41233100 Ry Harris-Foulkes estimate = -22.41233100 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 1.0 negative rho (up, down): 3.526E-05 0.000E+00 total cpu time spent up to now is 12.8 secs total energy = -22.41233097 Ry Harris-Foulkes estimate = -22.41233100 Ry estimated scf accuracy < 0.00000006 Ry iteration # 21 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 3.0 negative rho (up, down): 3.529E-05 0.000E+00 total cpu time spent up to now is 13.4 secs total energy = -22.41233098 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.0 negative rho (up, down): 3.528E-05 0.000E+00 total cpu time spent up to now is 13.9 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 4.9E-10 Ry iteration # 23 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.11E-12, avg # of iterations = 2.0 negative rho (up, down): 3.527E-05 0.000E+00 total cpu time spent up to now is 14.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.5443 -9.0385 -9.0385 -9.0385 highest occupied level (ev): -9.0385 ! total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 2.6E-11 Ry total all-electron energy = -80.191829 Ry The total energy is the sum of the following terms: one-electron contribution = -34.74294185 Ry hartree contribution = 18.30928935 Ry xc contribution = -6.77522193 Ry ewald contribution = 6.82606319 Ry one-center paw contrib. = -6.02951974 Ry convergence has been achieved in 23 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 3.527E-05 0.000E+00 atom 1 type 1 force = 0.00003852 0.00003852 0.00003852 atom 2 type 1 force = -0.00003852 -0.00003852 0.00003852 atom 3 type 1 force = 0.00003852 -0.00003852 -0.00003852 atom 4 type 1 force = -0.00003852 0.00003852 -0.00003852 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000133 Total SCF correction = 0.000003 Writing output data file ch4.save init_run : 0.97s CPU 0.99s WALL ( 1 calls) electrons : 13.04s CPU 13.25s WALL ( 1 calls) forces : 0.61s CPU 0.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.07s WALL ( 1 calls) potinit : 0.20s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 0.91s CPU 0.91s WALL ( 23 calls) sum_band : 5.00s CPU 5.11s WALL ( 23 calls) v_of_rho : 1.11s CPU 1.13s WALL ( 24 calls) newd : 4.24s CPU 4.32s WALL ( 24 calls) mix_rho : 1.07s CPU 1.08s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 47 calls) cegterg : 0.88s CPU 0.88s WALL ( 23 calls) Called by *egterg: h_psi : 0.85s CPU 0.85s WALL ( 69 calls) s_psi : 0.02s CPU 0.02s WALL ( 69 calls) g_psi : 0.01s CPU 0.00s WALL ( 45 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 68 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.02s WALL ( 69 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 93 calls) fft : 3.31s CPU 3.37s WALL ( 216 calls) ffts : 0.07s CPU 0.07s WALL ( 47 calls) fftw : 0.60s CPU 0.60s WALL ( 648 calls) interpolate : 0.90s CPU 0.93s WALL ( 47 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 1.58s CPU 1.61s WALL ( 911 calls) PAW routines PAW_pot : 0.26s CPU 0.26s WALL ( 24 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 47 calls) PWSCF : 14.94s CPU 15.19s WALL This run was terminated on: 16:22: 8 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example014/0000755000175000017500000000000012341332543014035 5ustar mbambaPHonon/examples/example014/run_example_ep_simple0000755000175000017500000000716112341332531020341 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # SCF at k-mesh good for phonon calculation # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the self-consistent calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # cat > al.ph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', trans=.true., / 0.500 0.500 0.500 EOF $ECHO " running the phonon calculation...\c" $PH_COMMAND < al.ph.in > al.ph.out check_failure $? $ECHO " done" cat > al.elph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='simple', trans=.false., nk1=16, nk2=16, nk3=16, / 0.500 0.500 0.500 EOF $ECHO " running the elph calculation...\c" $PH_COMMAND < al.elph.in > al.elph.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/GRID_example/0000755000175000017500000000000012341332543014415 5ustar mbambaPHonon/examples/GRID_example/run_example_30000755000175000017500000002200312341332531017076 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion on a GRID" $ECHO "for AlAs in zincblende structure. Both q-points and irreps are split." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x plotband.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_3" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_3 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" PW1_COMMAND="mpirun -n 4 $BIN_DIR/pw.x $PARA_POSTFIX" PH1_COMMAND="mpirun -n 4 $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph0/alas* for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do rm -rf $TMP_DIR/$q.$irr done done $ECHO " done" PREFIX='alas' # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='$PREFIX', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' wf_collect=.true. / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW1_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # # Initial calculation, only band structure. Note that here and in pw.x # you can use a different number of processors with respect to the # phonon calculation using the wf_collect=.true. flag. # cat > alas.ph.wfc.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 only_wfc=.true., lqdir=.true., outdir='$TMP_DIR/', fildyn='$PREFIX.dyn.xml', / EOF $ECHO " running the band structure calculation ...\c" $PH1_COMMAND < alas.ph.wfc.in > alas.ph.wfc.out check_failure $? $ECHO " done" # # Initial calculation, initial part of the dynamical matrix # cat > alas.ph.in0 << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 only_init=.true., recover=.true. lqdir=.true., outdir='$TMP_DIR/', fildyn='$PREFIX.dyn.xml', / EOF $ECHO " running the initialization phonon calculation ...\c" $PH_COMMAND < alas.ph.in0 > alas.ph.out0 check_failure $? $ECHO " done" for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do cat > input.$q.$irr << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., lqdir=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q start_irr=$irr last_irr=$irr recover=.true., low_directory_check=.true. outdir="$TMP_DIR/$q.$irr", fildyn='$PREFIX.dyn.xml', / EOF mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.q_$q mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/$q.$irr cp $TMP_DIR/_ph0/$PREFIX.phsave/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave if [ "$q" != "1" ]; then cp -r $TMP_DIR/_ph0/$PREFIX.q_$q/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.q_$q fi $ECHO " running the phonon calculation for q= " $q " irr=" $irr "...\c" $PH_COMMAND < input.$q.$irr > output.$q.$irr $ECHO " done" done done # # Collecting all results in a single directory: # for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do \cp -f $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave/dynmat.$q.$irr.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null done # # collect also the representation 0 (contribution to the dynamical # matrix independent from the induced charge). # \cp -f $TMP_DIR/$q.1/_ph0/$PREFIX.phsave/dynmat.$q.0.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null done # # cp electric field part # \cp -f $TMP_DIR/1.1/_ph0/$PREFIX.phsave/tensors.xml $TMP_DIR/_ph0/$PREFIX.phsave # cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 recover=.true., outdir='$TMP_DIR/', fildyn='$PREFIX.dyn.xml', / EOF $ECHO " running the phonon calculation to collect the results...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp < -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.46s CPU time, 0.48s WALL time Electric Fields Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 1.1 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 1.5 secs av.it.: 9.7 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 1.7 secs av.it.: 9.0 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742907558 0.000000000 0.000000000 ) ( 0.000000000 13.742907558 0.000000000 ) ( 0.000000000 0.000000000 13.742907558 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.9 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 2.2 secs av.it.: 9.8 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-07 iter # 3 total cpu time : 2.4 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-10 iter # 4 total cpu time : 2.6 secs av.it.: 9.5 thresh= 0.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.721E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 3.0 secs av.it.: 9.8 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.324E-09 iter # 3 total cpu time : 3.2 secs av.it.: 9.3 thresh= 0.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 3.4 secs av.it.: 9.5 thresh= 0.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.127E-11 iter # 5 total cpu time : 3.7 secs av.it.: 9.5 thresh= 0.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.456E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742907558 0.000000000 0.000000000 ) ( 0.000000000 13.742907558 0.000000000 ) ( 0.000000000 0.000000000 13.742907558 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23813 0.00000 0.00000 ) Py ( 0.00000 -3.23813 0.00000 ) Pz ( 0.00000 0.00000 -3.23813 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.193046 [THz] = 6.439360 [cm-1] omega( 2) = 0.193046 [THz] = 6.439360 [cm-1] omega( 3) = 0.193046 [THz] = 6.439360 [cm-1] omega( 4) = 11.258416 [THz] = 375.542843 [cm-1] omega( 5) = 11.258416 [THz] = 375.542843 [cm-1] omega( 6) = 11.258416 [THz] = 375.542843 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.4 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** PHONON : 3.61s CPU time, 3.72s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 1.24s CPU 1.27s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.03s CPU 0.03s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 1.85s CPU 1.91s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 1.85s CPU 1.91s WALL ( 1 calls) solve_linter : 1.82s CPU 1.88s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 2 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.85s CPU 1.91s WALL ( 1 calls) solve_linter : 1.82s CPU 1.88s WALL ( 2 calls) solve_linter : 1.82s CPU 1.88s WALL ( 2 calls) dvqpsi_us : 0.07s CPU 0.07s WALL ( 24 calls) ortho : 0.00s CPU 0.00s WALL ( 90 calls) cgsolve : 2.17s CPU 2.19s WALL ( 90 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 84 calls) vpsifft : 0.10s CPU 0.10s WALL ( 42 calls) dv_of_drho : 0.05s CPU 0.06s WALL ( 42 calls) mix_pot : 0.02s CPU 0.06s WALL ( 14 calls) psymdvscf : 0.20s CPU 0.20s WALL ( 9 calls) dvqpsi_us : 0.07s CPU 0.07s WALL ( 24 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 24 calls) cgsolve : 2.17s CPU 2.19s WALL ( 90 calls) ch_psi : 2.14s CPU 2.15s WALL ( 984 calls) ch_psi : 2.14s CPU 2.15s WALL ( 984 calls) h_psiq : 2.05s CPU 2.06s WALL ( 984 calls) last : 0.07s CPU 0.08s WALL ( 984 calls) h_psiq : 2.05s CPU 2.06s WALL ( 984 calls) firstfft : 0.95s CPU 0.97s WALL ( 3476 calls) secondfft : 0.93s CPU 0.92s WALL ( 3476 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 984 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 84 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 2042 calls) cft3s : 2.23s CPU 2.24s WALL ( 8510 calls) davcio : 0.00s CPU 0.04s WALL ( 460 calls) write_rec : 0.12s CPU 0.14s WALL ( 16 calls) PHonon/examples/GRID_example/reference_1/matdyn.out0000644000175000017500000000000012341332531020603 0ustar mbambaPHonon/examples/GRID_example/reference_1/output.50000644000175000017500000006622412341332531020230 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:20:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.67 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 1.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Representation 4 1 modes -A'' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.30s CPU time, 2.35s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 3.4 secs av.it.: 8.8 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 4.0 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 4.5 secs av.it.: 8.5 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.750E-08 iter # 5 total cpu time : 5.1 secs av.it.: 8.7 thresh= 0.866E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.606E-09 iter # 6 total cpu time : 5.7 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.993E-11 iter # 7 total cpu time : 6.3 secs av.it.: 8.4 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 6.7 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 7.3 secs av.it.: 8.7 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 7.8 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 8.4 secs av.it.: 8.3 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-08 iter # 5 total cpu time : 9.0 secs av.it.: 8.5 thresh= 0.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.276E-09 iter # 6 total cpu time : 9.6 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 10.2 secs av.it.: 8.7 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.721E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 10.6 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 11.2 secs av.it.: 8.4 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-06 iter # 3 total cpu time : 11.9 secs av.it.: 8.2 thresh= 0.446E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-09 iter # 4 total cpu time : 12.5 secs av.it.: 7.8 thresh= 0.259E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-10 iter # 5 total cpu time : 13.0 secs av.it.: 7.5 thresh= 0.424E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 13.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 14.1 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 14.7 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 15.3 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-10 iter # 5 total cpu time : 15.9 secs av.it.: 8.2 thresh= 0.377E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 16.4 secs av.it.: 6.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 17.0 secs av.it.: 8.8 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 17.6 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-05 iter # 4 total cpu time : 18.2 secs av.it.: 8.4 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-08 iter # 5 total cpu time : 18.8 secs av.it.: 8.8 thresh= 0.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.558E-09 iter # 6 total cpu time : 19.4 secs av.it.: 8.6 thresh= 0.236E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 20.0 secs av.it.: 8.4 thresh= 0.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.288E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 20.4 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 21.1 secs av.it.: 8.9 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 21.6 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 22.2 secs av.it.: 8.1 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 5 total cpu time : 22.8 secs av.it.: 8.6 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-09 iter # 6 total cpu time : 23.4 secs av.it.: 8.7 thresh= 0.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 24.0 secs av.it.: 8.7 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.750000000 -0.250000000 3 -0.750000000 0.750000000 0.250000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 0.750000000 -0.750000000 0.250000000 8 -0.250000000 0.750000000 0.750000000 9 0.250000000 0.750000000 -0.750000000 10 -0.250000000 -0.750000000 -0.750000000 11 0.250000000 -0.750000000 0.750000000 12 -0.750000000 -0.250000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.750000000 0.250000000 3 0.750000000 -0.750000000 -0.250000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 0.250000000 -0.750000000 -0.750000000 9 -0.250000000 -0.750000000 0.750000000 10 0.250000000 0.750000000 0.750000000 11 -0.250000000 0.750000000 -0.750000000 12 0.750000000 0.250000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.623783 [THz] = 87.520553 [cm-1] omega( 2) = 3.806595 [THz] = 126.975194 [cm-1] omega( 3) = 5.904808 [THz] = 196.964513 [cm-1] omega( 4) = 10.568693 [THz] = 352.536008 [cm-1] omega( 5) = 10.588343 [THz] = 353.191451 [cm-1] omega( 6) = 11.477327 [THz] = 382.844959 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.5 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' ************************************************************************** init_run : 0.07s CPU 0.08s WALL ( 1 calls) electrons : 1.58s CPU 1.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.58s CPU 1.59s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 960 calls) cegterg : 1.21s CPU 1.21s WALL ( 40 calls) Called by *egterg: h_psi : 1.36s CPU 1.38s WALL ( 477 calls) g_psi : 0.02s CPU 0.03s WALL ( 397 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 437 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.25s WALL ( 7559 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 15321 calls) cft3s : 18.86s CPU 18.82s WALL ( 67091 calls) davcio : 0.02s CPU 0.22s WALL ( 4152 calls) Parallel routines PHONON : 23.63s CPU time, 24.07s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 21.32s CPU 21.70s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 21.32s CPU 21.70s WALL ( 1 calls) solve_linter : 21.20s CPU 21.58s WALL ( 6 calls) drhodv : 0.06s CPU 0.06s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 21.32s CPU 21.70s WALL ( 1 calls) solve_linter : 21.20s CPU 21.58s WALL ( 6 calls) solve_linter : 21.20s CPU 21.58s WALL ( 6 calls) dvqpsi_us : 0.37s CPU 0.37s WALL ( 120 calls) ortho : 0.04s CPU 0.03s WALL ( 760 calls) cgsolve : 16.73s CPU 16.86s WALL ( 760 calls) incdrhoscf : 1.92s CPU 1.95s WALL ( 760 calls) vpsifft : 1.57s CPU 1.57s WALL ( 640 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 38 calls) mix_pot : 0.03s CPU 0.19s WALL ( 38 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 38 calls) dvqpsi_us : 0.37s CPU 0.37s WALL ( 120 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 120 calls) cgsolve : 16.73s CPU 16.86s WALL ( 760 calls) ch_psi : 16.48s CPU 16.58s WALL ( 7082 calls) ch_psi : 16.48s CPU 16.58s WALL ( 7082 calls) h_psiq : 15.82s CPU 15.91s WALL ( 7082 calls) last : 0.60s CPU 0.59s WALL ( 7082 calls) h_psiq : 15.82s CPU 15.91s WALL ( 7082 calls) firstfft : 7.53s CPU 7.54s WALL ( 25222 calls) secondfft : 7.12s CPU 7.13s WALL ( 25222 calls) add_vuspsi : 0.24s CPU 0.25s WALL ( 7559 calls) incdrhoscf : 1.92s CPU 1.95s WALL ( 760 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 15321 calls) cft3s : 18.86s CPU 18.82s WALL ( 67091 calls) davcio : 0.02s CPU 0.22s WALL ( 4152 calls) write_rec : 0.33s CPU 0.36s WALL ( 44 calls) PHonon/examples/GRID_example/reference_1/output.80000644000175000017500000005204212341332531020224 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:21:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.67 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 To be done Representation 2 1 modes -A W_1 To be done Representation 3 1 modes -E W_4 To be done Representation 4 1 modes -E* W_2 To be done Representation 5 1 modes -B W_3 To be done Representation 6 1 modes -B W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.23s CPU time, 1.27s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-05 iter # 2 total cpu time : 1.7 secs av.it.: 9.1 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 1.9 secs av.it.: 8.2 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.979E-09 iter # 4 total cpu time : 2.1 secs av.it.: 8.2 thresh= 0.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.161E-10 iter # 5 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.401E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 2.8 secs av.it.: 9.0 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 3.0 secs av.it.: 8.1 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.780E-09 iter # 4 total cpu time : 3.2 secs av.it.: 9.0 thresh= 0.279E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.790E-10 iter # 5 total cpu time : 3.5 secs av.it.: 8.2 thresh= 0.889E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.169E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 3.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 3.9 secs av.it.: 9.1 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 4.1 secs av.it.: 8.2 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-08 iter # 4 total cpu time : 4.4 secs av.it.: 8.8 thresh= 0.394E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.568E-10 iter # 5 total cpu time : 4.7 secs av.it.: 8.8 thresh= 0.754E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 4.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.893E-05 iter # 2 total cpu time : 5.1 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.611E-05 iter # 3 total cpu time : 5.4 secs av.it.: 8.2 thresh= 0.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.708E-08 iter # 4 total cpu time : 5.6 secs av.it.: 8.2 thresh= 0.841E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.801E-10 iter # 5 total cpu time : 5.8 secs av.it.: 8.0 thresh= 0.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-12 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 6.3 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 6.5 secs av.it.: 8.2 thresh= 0.556E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.522E-09 iter # 4 total cpu time : 6.7 secs av.it.: 8.5 thresh= 0.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.486E-10 iter # 5 total cpu time : 7.0 secs av.it.: 8.2 thresh= 0.697E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.950E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 7.2 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.589E-05 iter # 2 total cpu time : 7.4 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-05 iter # 3 total cpu time : 7.7 secs av.it.: 8.2 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 7.9 secs av.it.: 8.0 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-10 iter # 5 total cpu time : 8.1 secs av.it.: 8.0 thresh= 0.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.992E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.748751 [THz] = 125.045694 [cm-1] omega( 2) = 4.018850 [THz] = 134.055301 [cm-1] omega( 3) = 5.967720 [THz] = 199.063046 [cm-1] omega( 4) = 10.536948 [THz] = 351.477097 [cm-1] omega( 5) = 10.643740 [THz] = 355.039295 [cm-1] omega( 6) = 10.758466 [THz] = 358.866193 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.07s CPU 0.07s WALL ( 1 calls) electrons : 0.59s CPU 0.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.59s CPU 0.59s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 320 calls) cegterg : 0.45s CPU 0.45s WALL ( 16 calls) Called by *egterg: h_psi : 0.51s CPU 0.51s WALL ( 196 calls) g_psi : 0.01s CPU 0.01s WALL ( 164 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 180 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.08s WALL ( 2388 calls) General routines calbec : 0.16s CPU 0.16s WALL ( 4852 calls) cft3s : 5.67s CPU 5.71s WALL ( 21723 calls) davcio : 0.00s CPU 0.04s WALL ( 1396 calls) Parallel routines PHONON : 7.92s CPU time, 8.15s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.67s CPU 6.87s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.67s CPU 6.87s WALL ( 1 calls) solve_linter : 6.58s CPU 6.77s WALL ( 6 calls) drhodv : 0.04s CPU 0.04s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 6.67s CPU 6.87s WALL ( 1 calls) solve_linter : 6.58s CPU 6.77s WALL ( 6 calls) solve_linter : 6.58s CPU 6.77s WALL ( 6 calls) dvqpsi_us : 0.14s CPU 0.14s WALL ( 48 calls) ortho : 0.00s CPU 0.01s WALL ( 240 calls) cgsolve : 5.03s CPU 5.08s WALL ( 240 calls) incdrhoscf : 0.57s CPU 0.57s WALL ( 240 calls) vpsifft : 0.44s CPU 0.44s WALL ( 192 calls) dv_of_drho : 0.04s CPU 0.04s WALL ( 30 calls) mix_pot : 0.02s CPU 0.05s WALL ( 30 calls) psymdvscf : 0.05s CPU 0.05s WALL ( 30 calls) dvqpsi_us : 0.14s CPU 0.14s WALL ( 48 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 48 calls) cgsolve : 5.03s CPU 5.08s WALL ( 240 calls) ch_psi : 4.94s CPU 5.00s WALL ( 2192 calls) ch_psi : 4.94s CPU 5.00s WALL ( 2192 calls) h_psiq : 4.72s CPU 4.79s WALL ( 2192 calls) last : 0.20s CPU 0.18s WALL ( 2192 calls) h_psiq : 4.72s CPU 4.79s WALL ( 2192 calls) firstfft : 2.28s CPU 2.26s WALL ( 8003 calls) secondfft : 2.03s CPU 2.13s WALL ( 8003 calls) add_vuspsi : 0.10s CPU 0.08s WALL ( 2388 calls) incdrhoscf : 0.57s CPU 0.57s WALL ( 240 calls) General routines calbec : 0.16s CPU 0.16s WALL ( 4852 calls) cft3s : 5.67s CPU 5.71s WALL ( 21723 calls) davcio : 0.00s CPU 0.04s WALL ( 1396 calls) write_rec : 0.27s CPU 0.38s WALL ( 36 calls) PHonon/examples/GRID_example/reference_1/q2r.out0000644000175000017500000000705712341332531020036 0ustar mbamba reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74291 0.00000 0.00000 0.00000 13.74291 0.00000 0.00000 0.00000 13.74291 na= 1 1.88286 0.00000 0.00000 0.00000 1.88286 0.00000 0.00000 0.00000 1.88286 na= 2 -3.23368 0.00000 0.00000 0.00000 -3.23368 0.00000 0.00000 0.00000 -3.23368 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 q= -0.50000000 -0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) PHonon/examples/GRID_example/reference_1/output.20000644000175000017500000005147412341332531020226 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:19:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.79 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.5000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.37s CPU time, 1.40s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 2.4 secs av.it.: 9.2 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.910E-07 iter # 3 total cpu time : 3.0 secs av.it.: 9.2 thresh= 0.302E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-10 iter # 4 total cpu time : 3.6 secs av.it.: 9.2 thresh= 0.943E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-11 iter # 5 total cpu time : 4.2 secs av.it.: 9.1 thresh= 0.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 4.4 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 4.7 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 5.0 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.631E-05 iter # 4 total cpu time : 5.2 secs av.it.: 7.2 thresh= 0.251E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-06 iter # 5 total cpu time : 5.5 secs av.it.: 7.6 thresh= 0.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-08 iter # 6 total cpu time : 5.9 secs av.it.: 7.0 thresh= 0.589E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.529E-09 iter # 7 total cpu time : 6.4 secs av.it.: 7.1 thresh= 0.230E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.369E-10 iter # 8 total cpu time : 6.6 secs av.it.: 7.2 thresh= 0.607E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 7.7 secs av.it.: 9.5 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.448E-08 iter # 3 total cpu time : 8.3 secs av.it.: 9.2 thresh= 0.669E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 8.9 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.693E-11 iter # 5 total cpu time : 9.5 secs av.it.: 8.9 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 9.7 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 10.0 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 10.2 secs av.it.: 6.2 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.218E-06 iter # 4 total cpu time : 10.5 secs av.it.: 8.2 thresh= 0.467E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.786E-08 iter # 5 total cpu time : 10.8 secs av.it.: 8.2 thresh= 0.886E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 iter # 6 total cpu time : 11.3 secs av.it.: 6.9 thresh= 0.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.447E-09 iter # 7 total cpu time : 11.6 secs av.it.: 7.4 thresh= 0.211E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-10 iter # 8 total cpu time : 11.9 secs av.it.: 7.5 thresh= 0.421E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.765435 [THz] = 58.888967 [cm-1] omega( 2) = 1.765435 [THz] = 58.888967 [cm-1] omega( 3) = 4.536145 [THz] = 151.310515 [cm-1] omega( 4) = 11.004567 [THz] = 367.075273 [cm-1] omega( 5) = 11.004567 [THz] = 367.075273 [cm-1] omega( 6) = 12.135992 [THz] = 404.815803 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** init_run : 0.07s CPU 0.07s WALL ( 1 calls) electrons : 0.70s CPU 0.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.70s CPU 0.71s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 340 calls) cegterg : 0.53s CPU 0.54s WALL ( 20 calls) Called by *egterg: h_psi : 0.61s CPU 0.61s WALL ( 240 calls) g_psi : 0.01s CPU 0.01s WALL ( 200 calls) cdiaghg : 0.03s CPU 0.02s WALL ( 220 calls) Called by h_psi: add_vuspsi : 0.13s CPU 0.12s WALL ( 3591 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 7282 calls) cft3s : 8.37s CPU 8.42s WALL ( 31783 calls) davcio : 0.00s CPU 0.18s WALL ( 1826 calls) Parallel routines PHONON : 11.09s CPU time, 11.89s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 0.04s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 9.71s CPU 10.48s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 9.71s CPU 10.48s WALL ( 1 calls) solve_linter : 9.65s CPU 10.41s WALL ( 4 calls) drhodv : 0.03s CPU 0.03s WALL ( 4 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 9.71s CPU 10.48s WALL ( 1 calls) solve_linter : 9.65s CPU 10.41s WALL ( 4 calls) solve_linter : 9.65s CPU 10.41s WALL ( 4 calls) dvqpsi_us : 0.17s CPU 0.17s WALL ( 60 calls) ortho : 0.02s CPU 0.02s WALL ( 360 calls) cgsolve : 7.51s CPU 7.60s WALL ( 360 calls) incdrhoscf : 0.88s CPU 0.88s WALL ( 360 calls) vpsifft : 0.69s CPU 0.70s WALL ( 300 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 36 calls) mix_pot : 0.03s CPU 0.18s WALL ( 26 calls) psymdvscf : 0.08s CPU 0.08s WALL ( 26 calls) dvqpsi_us : 0.17s CPU 0.17s WALL ( 60 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 60 calls) cgsolve : 7.51s CPU 7.60s WALL ( 360 calls) ch_psi : 7.40s CPU 7.47s WALL ( 3351 calls) ch_psi : 7.40s CPU 7.47s WALL ( 3351 calls) h_psiq : 7.08s CPU 7.15s WALL ( 3351 calls) last : 0.28s CPU 0.28s WALL ( 3351 calls) h_psiq : 7.08s CPU 7.15s WALL ( 3351 calls) firstfft : 3.34s CPU 3.38s WALL ( 11852 calls) secondfft : 3.18s CPU 3.19s WALL ( 11852 calls) add_vuspsi : 0.13s CPU 0.12s WALL ( 3591 calls) incdrhoscf : 0.88s CPU 0.88s WALL ( 360 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 7282 calls) cft3s : 8.37s CPU 8.42s WALL ( 31783 calls) davcio : 0.00s CPU 0.18s WALL ( 1826 calls) write_rec : 0.18s CPU 0.67s WALL ( 30 calls) PHonon/examples/GRID_example/reference_1/output.60000644000175000017500000006535412341332531020234 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:20:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.59 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Representation 4 1 modes -A'' To be done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.22s CPU time, 2.26s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 3.3 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.731E-03 iter # 3 total cpu time : 3.8 secs av.it.: 7.6 thresh= 0.270E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 4 total cpu time : 4.3 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.5 thresh= 0.714E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.394E-09 iter # 6 total cpu time : 5.4 secs av.it.: 8.6 thresh= 0.198E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-10 iter # 7 total cpu time : 5.9 secs av.it.: 8.2 thresh= 0.351E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.264E-11 iter # 8 total cpu time : 6.5 secs av.it.: 8.2 thresh= 0.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-11 iter # 9 total cpu time : 7.0 secs av.it.: 7.5 thresh= 0.197E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.474E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.253E-04 iter # 2 total cpu time : 8.0 secs av.it.: 8.7 thresh= 0.503E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.914E-04 iter # 3 total cpu time : 8.5 secs av.it.: 7.5 thresh= 0.956E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-06 iter # 4 total cpu time : 9.0 secs av.it.: 8.6 thresh= 0.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-08 iter # 5 total cpu time : 9.5 secs av.it.: 8.6 thresh= 0.479E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-09 iter # 6 total cpu time : 10.1 secs av.it.: 8.5 thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-10 iter # 7 total cpu time : 10.6 secs av.it.: 8.5 thresh= 0.469E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.468E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.0 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.676E-06 iter # 2 total cpu time : 11.5 secs av.it.: 8.4 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.497E-07 iter # 3 total cpu time : 12.1 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.582E-09 iter # 4 total cpu time : 12.6 secs av.it.: 7.7 thresh= 0.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 13.1 secs av.it.: 7.5 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.414E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 13.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 14.0 secs av.it.: 8.5 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.617E-06 iter # 3 total cpu time : 14.6 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 15.1 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 15.6 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.691E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 16.1 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 16.6 secs av.it.: 8.8 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 17.1 secs av.it.: 7.5 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 17.7 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.644E-08 iter # 5 total cpu time : 18.2 secs av.it.: 8.2 thresh= 0.802E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-09 iter # 6 total cpu time : 18.8 secs av.it.: 8.4 thresh= 0.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.913E-11 iter # 7 total cpu time : 19.3 secs av.it.: 8.4 thresh= 0.302E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 19.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 20.3 secs av.it.: 8.5 thresh= 0.831E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 20.8 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.510E-06 iter # 4 total cpu time : 21.4 secs av.it.: 8.2 thresh= 0.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.429E-08 iter # 5 total cpu time : 21.9 secs av.it.: 8.0 thresh= 0.655E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.806E-10 iter # 6 total cpu time : 22.5 secs av.it.: 8.8 thresh= 0.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-10 iter # 7 total cpu time : 23.0 secs av.it.: 8.7 thresh= 0.395E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 0.500000000 5 0.500000000 0.000000000 -0.500000000 6 0.500000000 0.500000000 0.000000000 7 0.500000000 -0.500000000 0.000000000 8 0.000000000 0.500000000 0.500000000 9 0.000000000 0.500000000 -0.500000000 10 0.000000000 -0.500000000 -0.500000000 11 0.000000000 -0.500000000 0.500000000 12 -0.500000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.518006 [THz] = 83.992195 [cm-1] omega( 2) = 3.829308 [THz] = 127.732823 [cm-1] omega( 3) = 5.426452 [THz] = 181.008144 [cm-1] omega( 4) = 10.718769 [THz] = 357.542040 [cm-1] omega( 5) = 10.737327 [THz] = 358.161042 [cm-1] omega( 6) = 11.302441 [THz] = 377.011368 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 181.0 [cm-1] --> A' omega( 4 - 4) = 357.5 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** init_run : 0.08s CPU 0.08s WALL ( 1 calls) electrons : 1.49s CPU 1.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.49s CPU 1.51s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 1000 calls) cegterg : 1.15s CPU 1.16s WALL ( 40 calls) Called by *egterg: h_psi : 1.28s CPU 1.29s WALL ( 492 calls) g_psi : 0.02s CPU 0.03s WALL ( 412 calls) cdiaghg : 0.07s CPU 0.05s WALL ( 452 calls) Called by h_psi: add_vuspsi : 0.24s CPU 0.26s WALL ( 7864 calls) General routines calbec : 0.53s CPU 0.51s WALL ( 15916 calls) cft3s : 17.72s CPU 17.77s WALL ( 69919 calls) davcio : 0.02s CPU 0.10s WALL ( 4376 calls) Parallel routines PHONON : 22.67s CPU time, 23.08s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 20.44s CPU 20.81s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 20.44s CPU 20.81s WALL ( 1 calls) solve_linter : 20.33s CPU 20.69s WALL ( 6 calls) drhodv : 0.06s CPU 0.06s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 20.44s CPU 20.81s WALL ( 1 calls) solve_linter : 20.33s CPU 20.69s WALL ( 6 calls) solve_linter : 20.33s CPU 20.69s WALL ( 6 calls) dvqpsi_us : 0.33s CPU 0.33s WALL ( 120 calls) ortho : 0.04s CPU 0.03s WALL ( 800 calls) cgsolve : 16.00s CPU 16.17s WALL ( 800 calls) incdrhoscf : 1.88s CPU 1.87s WALL ( 800 calls) vpsifft : 1.50s CPU 1.52s WALL ( 680 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 40 calls) mix_pot : 0.03s CPU 0.07s WALL ( 40 calls) psymdvscf : 0.03s CPU 0.04s WALL ( 40 calls) dvqpsi_us : 0.33s CPU 0.33s WALL ( 120 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 120 calls) cgsolve : 16.00s CPU 16.17s WALL ( 800 calls) ch_psi : 15.74s CPU 15.90s WALL ( 7372 calls) ch_psi : 15.74s CPU 15.90s WALL ( 7372 calls) h_psiq : 15.07s CPU 15.20s WALL ( 7372 calls) last : 0.60s CPU 0.61s WALL ( 7372 calls) h_psiq : 15.07s CPU 15.20s WALL ( 7372 calls) firstfft : 7.18s CPU 7.19s WALL ( 26290 calls) secondfft : 6.69s CPU 6.72s WALL ( 26290 calls) add_vuspsi : 0.24s CPU 0.26s WALL ( 7864 calls) incdrhoscf : 1.88s CPU 1.87s WALL ( 800 calls) General routines calbec : 0.53s CPU 0.51s WALL ( 15916 calls) cft3s : 17.72s CPU 17.77s WALL ( 69919 calls) davcio : 0.02s CPU 0.10s WALL ( 4376 calls) write_rec : 0.33s CPU 0.43s WALL ( 46 calls) PHonon/examples/GRID_example/reference_1/alas.scf.out0000644000175000017500000002533512341332531021023 0ustar mbamba Program PWSCF v.4.2 starts on 30May2010 at 17:19:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.11 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 0.15 secs total energy = -16.97639630 Ry Harris-Foulkes estimate = -17.00967678 Ry estimated scf accuracy < 0.07521065 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.17 secs total energy = -16.98754123 Ry Harris-Foulkes estimate = -16.99082534 Ry estimated scf accuracy < 0.00707121 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.20 secs total energy = -16.98873683 Ry Harris-Foulkes estimate = -16.98878468 Ry estimated scf accuracy < 0.00034917 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.22 secs total energy = -16.98877116 Ry Harris-Foulkes estimate = -16.98877962 Ry estimated scf accuracy < 0.00001396 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.25 secs total energy = -16.98877620 Ry Harris-Foulkes estimate = -16.98877770 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.27 secs total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.30 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.5 total cpu time spent up to now is 0.32 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0415 2.3126 3.5086 ! total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42285864 Ry hartree contribution = 1.56217255 Ry xc contribution = -4.83634205 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.05 -0.00003431 0.00000000 0.00000000 -5.05 0.00 0.00 0.00000000 -0.00003431 0.00000000 0.00 -5.05 0.00 0.00000000 0.00000000 -0.00003431 0.00 0.00 -5.05 Writing output data file alas.save init_run : 0.09s CPU 0.09s WALL ( 1 calls) electrons : 0.20s CPU 0.21s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.13s CPU 0.13s WALL ( 9 calls) sum_band : 0.03s CPU 0.04s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 42 calls) cegterg : 0.12s CPU 0.13s WALL ( 18 calls) Called by *egterg: h_psi : 0.12s CPU 0.13s WALL ( 56 calls) g_psi : 0.00s CPU 0.00s WALL ( 36 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 52 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 56 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 60 calls) cft3s : 0.15s CPU 0.15s WALL ( 550 calls) davcio : 0.00s CPU 0.00s WALL ( 60 calls) Parallel routines PWSCF : 0.38s CPU time, 0.41s WALL time This run was terminated on: 17:19:46 30May2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_1/output.70000644000175000017500000004275012341332531020230 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:21: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.30 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.7500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.85s CPU time, 0.87s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 1.0 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-03 iter # 3 total cpu time : 1.1 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.293E-08 iter # 4 total cpu time : 1.2 secs av.it.: 8.7 thresh= 0.541E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-09 iter # 5 total cpu time : 1.3 secs av.it.: 8.3 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-11 iter # 6 total cpu time : 1.4 secs av.it.: 8.3 thresh= 0.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.641E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.5 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 1.6 secs av.it.: 8.7 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.759E-05 iter # 3 total cpu time : 1.7 secs av.it.: 8.3 thresh= 0.276E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-07 iter # 4 total cpu time : 1.8 secs av.it.: 8.3 thresh= 0.133E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-09 iter # 5 total cpu time : 1.9 secs av.it.: 8.0 thresh= 0.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.734E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 2.2 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-06 iter # 3 total cpu time : 2.4 secs av.it.: 9.2 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 2.6 secs av.it.: 9.2 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-11 iter # 5 total cpu time : 2.8 secs av.it.: 9.2 thresh= 0.143E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 3.0 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-06 iter # 2 total cpu time : 3.2 secs av.it.: 9.5 thresh= 0.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 3.4 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-09 iter # 4 total cpu time : 3.9 secs av.it.: 9.2 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-11 iter # 5 total cpu time : 4.1 secs av.it.: 9.3 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.259E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.847314 [THz] = 94.976799 [cm-1] omega( 2) = 2.847314 [THz] = 94.976799 [cm-1] omega( 3) = 6.566954 [THz] = 219.051460 [cm-1] omega( 4) = 10.442668 [THz] = 348.332236 [cm-1] omega( 5) = 10.442668 [THz] = 348.332236 [cm-1] omega( 6) = 12.209681 [THz] = 407.273826 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 ************************************************************************** init_run : 0.08s CPU 0.08s WALL ( 1 calls) electrons : 0.22s CPU 0.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.22s CPU 0.22s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 87 calls) cegterg : 0.17s CPU 0.17s WALL ( 6 calls) Called by *egterg: h_psi : 0.19s CPU 0.19s WALL ( 74 calls) g_psi : 0.00s CPU 0.00s WALL ( 62 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 68 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.03s WALL ( 956 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 1940 calls) cft3s : 2.35s CPU 2.35s WALL ( 8746 calls) davcio : 0.00s CPU 0.03s WALL ( 536 calls) Parallel routines PHONON : 3.74s CPU time, 4.11s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.88s CPU 3.23s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.88s CPU 3.23s WALL ( 1 calls) solve_linter : 2.83s CPU 3.18s WALL ( 4 calls) drhodv : 0.02s CPU 0.02s WALL ( 4 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.88s CPU 3.23s WALL ( 1 calls) solve_linter : 2.83s CPU 3.18s WALL ( 4 calls) solve_linter : 2.83s CPU 3.18s WALL ( 4 calls) dvqpsi_us : 0.05s CPU 0.05s WALL ( 18 calls) ortho : 0.01s CPU 0.00s WALL ( 93 calls) cgsolve : 2.03s CPU 2.06s WALL ( 93 calls) incdrhoscf : 0.24s CPU 0.24s WALL ( 93 calls) vpsifft : 0.19s CPU 0.19s WALL ( 75 calls) dv_of_drho : 0.05s CPU 0.04s WALL ( 31 calls) mix_pot : 0.02s CPU 0.05s WALL ( 21 calls) psymdvscf : 0.10s CPU 0.09s WALL ( 21 calls) dvqpsi_us : 0.05s CPU 0.05s WALL ( 18 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 2.03s CPU 2.06s WALL ( 93 calls) ch_psi : 1.99s CPU 2.02s WALL ( 882 calls) ch_psi : 1.99s CPU 2.02s WALL ( 882 calls) h_psiq : 1.92s CPU 1.94s WALL ( 882 calls) last : 0.07s CPU 0.07s WALL ( 882 calls) h_psiq : 1.92s CPU 1.94s WALL ( 882 calls) firstfft : 0.92s CPU 0.91s WALL ( 3238 calls) secondfft : 0.84s CPU 0.86s WALL ( 3238 calls) add_vuspsi : 0.04s CPU 0.03s WALL ( 956 calls) incdrhoscf : 0.24s CPU 0.24s WALL ( 93 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 1940 calls) cft3s : 2.35s CPU 2.35s WALL ( 8746 calls) davcio : 0.00s CPU 0.03s WALL ( 536 calls) write_rec : 0.15s CPU 0.46s WALL ( 25 calls) PHonon/examples/GRID_example/reference_1/alas.phdos0000644000175000017500000002420712341332531020554 0ustar mbamba 0.0000E+00 0.0000E+00 0.1000E+01 0.6785E-06 0.2000E+01 0.2714E-05 0.3000E+01 0.6107E-05 0.4000E+01 0.1086E-04 0.5000E+01 0.1696E-04 0.6000E+01 0.2443E-04 0.7000E+01 0.3325E-04 0.8000E+01 0.4343E-04 0.9000E+01 0.5496E-04 0.1000E+02 0.6785E-04 0.1100E+02 0.8210E-04 0.1200E+02 0.9771E-04 0.1300E+02 0.1147E-03 0.1400E+02 0.1330E-03 0.1500E+02 0.1527E-03 0.1600E+02 0.1737E-03 0.1700E+02 0.1961E-03 0.1800E+02 0.2198E-03 0.1900E+02 0.2450E-03 0.2000E+02 0.2714E-03 0.2100E+02 0.2992E-03 0.2200E+02 0.3284E-03 0.2300E+02 0.3589E-03 0.2400E+02 0.3908E-03 0.2500E+02 0.4241E-03 0.2600E+02 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0.2475E-01 0.3910E+03 0.2390E-01 0.3920E+03 0.2311E-01 0.3930E+03 0.2239E-01 0.3940E+03 0.2148E-01 0.3950E+03 0.2050E-01 0.3960E+03 0.2029E-01 0.3970E+03 0.2182E-01 0.3980E+03 0.2237E-01 0.3990E+03 0.2090E-01 0.4000E+03 0.1778E-01 0.4010E+03 0.1630E-01 0.4020E+03 0.1489E-01 0.4030E+03 0.1355E-01 0.4040E+03 0.1228E-01 0.4050E+03 0.1107E-01 0.4060E+03 0.9933E-02 0.4070E+03 0.8861E-02 0.4080E+03 0.7865E-02 0.4090E+03 0.6972E-02 0.4100E+03 0.7600E-02 0.4110E+03 0.5704E-02 0.4120E+03 0.3071E-02 0.4130E+03 0.1566E-03 0.4140E+03 0.0000E+00 PHonon/examples/GRID_example/reference_1/output.30000644000175000017500000004472212341332531020225 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:20: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.45 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.00s CPU time, 1.03s WALL time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 1.9 secs av.it.: 9.0 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.895E-10 iter # 4 total cpu time : 2.1 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.707E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 2.4 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 2.6 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.529E-07 iter # 4 total cpu time : 2.7 secs av.it.: 8.0 thresh= 0.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.814E-08 iter # 5 total cpu time : 2.9 secs av.it.: 7.4 thresh= 0.902E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.434E-10 iter # 6 total cpu time : 3.0 secs av.it.: 8.4 thresh= 0.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.453E-11 iter # 7 total cpu time : 3.2 secs av.it.: 7.8 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.817E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 3.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 3.7 secs av.it.: 9.0 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.888E-08 iter # 3 total cpu time : 4.0 secs av.it.: 9.0 thresh= 0.942E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-09 iter # 4 total cpu time : 4.5 secs av.it.: 9.1 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-11 iter # 5 total cpu time : 4.8 secs av.it.: 8.2 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 5.1 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 5.3 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.672E-06 iter # 4 total cpu time : 5.4 secs av.it.: 7.6 thresh= 0.820E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.403E-08 iter # 5 total cpu time : 5.5 secs av.it.: 7.8 thresh= 0.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.713E-10 iter # 6 total cpu time : 5.7 secs av.it.: 8.4 thresh= 0.844E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 iter # 7 total cpu time : 5.8 secs av.it.: 8.2 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.229E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.019898 [THz] = 67.376998 [cm-1] omega( 2) = 2.019898 [THz] = 67.376998 [cm-1] omega( 3) = 6.496293 [THz] = 216.694459 [cm-1] omega( 4) = 10.940555 [THz] = 364.940059 [cm-1] omega( 5) = 10.940555 [THz] = 364.940059 [cm-1] omega( 6) = 11.550808 [THz] = 385.296059 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** init_run : 0.07s CPU 0.08s WALL ( 1 calls) electrons : 0.37s CPU 0.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.37s CPU 0.37s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 155 calls) cegterg : 0.28s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 0.32s CPU 0.32s WALL ( 124 calls) g_psi : 0.01s CPU 0.01s WALL ( 104 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 114 calls) Called by h_psi: add_vuspsi : 0.05s CPU 0.05s WALL ( 1609 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 3264 calls) cft3s : 3.85s CPU 3.87s WALL ( 14425 calls) davcio : 0.01s CPU 0.04s WALL ( 877 calls) Parallel routines PHONON : 5.57s CPU time, 5.87s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 4.56s CPU 4.83s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 4.56s CPU 4.83s WALL ( 1 calls) solve_linter : 4.51s CPU 4.78s WALL ( 4 calls) drhodv : 0.02s CPU 0.02s WALL ( 4 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 4.56s CPU 4.83s WALL ( 1 calls) solve_linter : 4.51s CPU 4.78s WALL ( 4 calls) solve_linter : 4.51s CPU 4.78s WALL ( 4 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 30 calls) ortho : 0.01s CPU 0.01s WALL ( 160 calls) cgsolve : 3.40s CPU 3.44s WALL ( 160 calls) incdrhoscf : 0.39s CPU 0.39s WALL ( 160 calls) vpsifft : 0.29s CPU 0.30s WALL ( 130 calls) dv_of_drho : 0.05s CPU 0.04s WALL ( 32 calls) mix_pot : 0.02s CPU 0.05s WALL ( 23 calls) psymdvscf : 0.08s CPU 0.08s WALL ( 23 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 30 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 30 calls) cgsolve : 3.40s CPU 3.44s WALL ( 160 calls) ch_psi : 3.34s CPU 3.38s WALL ( 1485 calls) ch_psi : 3.34s CPU 3.38s WALL ( 1485 calls) h_psiq : 3.20s CPU 3.24s WALL ( 1485 calls) last : 0.13s CPU 0.12s WALL ( 1485 calls) h_psiq : 3.20s CPU 3.24s WALL ( 1485 calls) firstfft : 1.56s CPU 1.53s WALL ( 5318 calls) secondfft : 1.41s CPU 1.45s WALL ( 5318 calls) add_vuspsi : 0.05s CPU 0.05s WALL ( 1609 calls) incdrhoscf : 0.39s CPU 0.39s WALL ( 160 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 3264 calls) cft3s : 3.85s CPU 3.87s WALL ( 14425 calls) davcio : 0.01s CPU 0.04s WALL ( 877 calls) write_rec : 0.17s CPU 0.36s WALL ( 27 calls) PHonon/examples/GRID_example/reference_1/output.40000644000175000017500000005612412341332531020225 0ustar mbamba Program PHONON v.4.2 starts on 30May2010 at 17:20: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4/_ph0alas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.97 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Representation 4 1 modes -A_1 D_1 S_1 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_1 D_3 S_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.56s CPU time, 1.60s WALL time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.9 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 2.2 secs av.it.: 8.0 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 2.5 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.212E-05 iter # 4 total cpu time : 2.8 secs av.it.: 8.2 thresh= 0.146E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-07 iter # 5 total cpu time : 3.1 secs av.it.: 8.8 thresh= 0.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.712E-10 iter # 6 total cpu time : 3.7 secs av.it.: 8.3 thresh= 0.844E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-10 iter # 7 total cpu time : 4.0 secs av.it.: 7.5 thresh= 0.510E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 4.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 4.6 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 4.9 secs av.it.: 8.2 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 5.2 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 5.5 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 5.8 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 6.1 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 6.5 secs av.it.: 8.2 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 6.8 secs av.it.: 8.0 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 7.1 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 7.7 secs av.it.: 8.0 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 8.0 secs av.it.: 6.7 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.566E-06 iter # 4 total cpu time : 8.3 secs av.it.: 7.8 thresh= 0.752E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.575E-08 iter # 5 total cpu time : 8.7 secs av.it.: 8.8 thresh= 0.758E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-09 iter # 6 total cpu time : 9.0 secs av.it.: 8.1 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.430E-09 iter # 7 total cpu time : 9.3 secs av.it.: 7.2 thresh= 0.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-10 iter # 8 total cpu time : 9.6 secs av.it.: 7.3 thresh= 0.321E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.244E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 9.9 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 10.2 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 10.6 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 10.9 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 11.2 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.669E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 11.5 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 11.8 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 12.2 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.661E-09 iter # 4 total cpu time : 12.5 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 12.8 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.000000000 0.000000000 0.500000000 4 0.000000000 0.000000000 -0.500000000 5 0.500000000 0.000000000 0.000000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.424114 [THz] = 80.860282 [cm-1] omega( 2) = 2.424114 [THz] = 80.860282 [cm-1] omega( 3) = 4.608747 [THz] = 153.732261 [cm-1] omega( 4) = 10.666423 [THz] = 355.795936 [cm-1] omega( 5) = 10.666423 [THz] = 355.795936 [cm-1] omega( 6) = 12.370800 [THz] = 412.648230 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 ************************************************************************** init_run : 0.07s CPU 0.08s WALL ( 1 calls) electrons : 0.88s CPU 0.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.88s CPU 0.89s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 540 calls) cegterg : 0.68s CPU 0.68s WALL ( 24 calls) Called by *egterg: h_psi : 0.75s CPU 0.76s WALL ( 296 calls) g_psi : 0.02s CPU 0.02s WALL ( 248 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 272 calls) Called by h_psi: add_vuspsi : 0.14s CPU 0.13s WALL ( 4086 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 8284 calls) cft3s : 9.39s CPU 9.43s WALL ( 36076 calls) davcio : 0.01s CPU 0.06s WALL ( 2376 calls) Parallel routines PHONON : 12.48s CPU time, 12.88s WALL time INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) phq_init : 0.05s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.06s CPU 0.06s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.91s CPU 11.27s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.91s CPU 11.27s WALL ( 1 calls) solve_linter : 10.81s CPU 11.17s WALL ( 6 calls) drhodv : 0.04s CPU 0.04s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 10.91s CPU 11.27s WALL ( 1 calls) solve_linter : 10.81s CPU 11.17s WALL ( 6 calls) solve_linter : 10.81s CPU 11.17s WALL ( 6 calls) dvqpsi_us : 0.20s CPU 0.20s WALL ( 72 calls) ortho : 0.02s CPU 0.02s WALL ( 420 calls) cgsolve : 8.35s CPU 8.41s WALL ( 420 calls) incdrhoscf : 0.99s CPU 0.99s WALL ( 420 calls) vpsifft : 0.77s CPU 0.79s WALL ( 348 calls) dv_of_drho : 0.05s CPU 0.05s WALL ( 35 calls) mix_pot : 0.03s CPU 0.06s WALL ( 35 calls) psymdvscf : 0.06s CPU 0.06s WALL ( 35 calls) dvqpsi_us : 0.20s CPU 0.20s WALL ( 72 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 72 calls) cgsolve : 8.35s CPU 8.41s WALL ( 420 calls) ch_psi : 8.21s CPU 8.27s WALL ( 3790 calls) ch_psi : 8.21s CPU 8.27s WALL ( 3790 calls) h_psiq : 7.87s CPU 7.92s WALL ( 3790 calls) last : 0.31s CPU 0.31s WALL ( 3790 calls) h_psiq : 7.87s CPU 7.92s WALL ( 3790 calls) firstfft : 3.65s CPU 3.73s WALL ( 13288 calls) secondfft : 3.57s CPU 3.53s WALL ( 13288 calls) add_vuspsi : 0.14s CPU 0.13s WALL ( 4086 calls) incdrhoscf : 0.99s CPU 0.99s WALL ( 420 calls) General routines calbec : 0.26s CPU 0.26s WALL ( 8284 calls) cft3s : 9.39s CPU 9.43s WALL ( 36076 calls) davcio : 0.01s CPU 0.06s WALL ( 2376 calls) write_rec : 0.30s CPU 0.52s WALL ( 41 calls) PHonon/examples/GRID_example/run_example_10000755000175000017500000001372312341332531017105 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion on a GRID" $ECHO "for AlAs in zincblende structure. Only q-points are split." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x plotband.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_1" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_1 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph0/alas* for q in `seq 1 8 ` ; do rm -rf $TMP_DIR/$q done $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" for q in `seq 1 8 ` ; do cat > input.$q << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q amass(1)=26.98, amass(2)=74.92, outdir="$TMP_DIR/$q", fildyn='alas.dyn', / EOF mkdir $TMP_DIR/$q cp -r $TMP_DIR/alas.* $TMP_DIR/$q $ECHO " running the phonon calculation for q= " $q " ...\c" $PH_COMMAND < input.$q > output.$q $ECHO " done" done # # Please note: if the previous step was done in different machines # here you should copy all the dynamical matrices in the same directory # in which you run q2r.x # cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp </dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph0/alas* for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do rm -rf $TMP_DIR/$q.$irr done done $ECHO " done" PREFIX='alas' # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='$PREFIX', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in0 << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, start_irr=0, last_irr=0, outdir='$TMP_DIR/', fildyn='$PREFIX.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.in0 > alas.ph.out0 check_failure $? $ECHO " done" for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do cat > input.$q.$irr << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 start_q=$q last_q=$q start_irr=$irr last_irr=$irr recover=.true., amass(1)=26.98, amass(2)=74.92, outdir="$TMP_DIR/$q.$irr", fildyn='$PREFIX.dyn', / EOF mkdir $TMP_DIR/$q.$irr cp -r $TMP_DIR/$PREFIX.* $TMP_DIR/$q.$irr mkdir -p $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave cp -r $TMP_DIR/_ph0/$PREFIX.phsave/* $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave $ECHO " running the phonon calculation for q= " $q " irr=" $irr "...\c" $PH_COMMAND < input.$q.$irr > output.$q.$irr $ECHO " done" done done # # Collecting all results in a single directory: # for q in `seq 1 8 ` ; do for irr in `seq 1 6` ; do \cp -f $TMP_DIR/$q.$irr/_ph0/$PREFIX.phsave/dynmat.$q.$irr.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null done # # collect also the representation 0 (contribution to the dynamical # matrix independent from the induced charge). # \cp -f $TMP_DIR/$q.1/_ph0/$PREFIX.phsave/dynmat.$q.0.xml $TMP_DIR/_ph0/$PREFIX.phsave 2> /dev/null done # # cp electric field part # \cp -f $TMP_DIR/1.1/_ph0/$PREFIX.phsave/tensors.xml $TMP_DIR/_ph0/$PREFIX.phsave cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='$PREFIX', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, recover=.true., outdir='$TMP_DIR/', fildyn='$PREFIX.dyn', / EOF $ECHO " running the phonon calculation to collect the results...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp < 4.2 starts on 25Oct2010 at 18:43:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q8/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 2.43 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.8750-0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-1.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-1.3750 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-1.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500-1.0000 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500-1.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750-1.1250 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.5000-2.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-1.2500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-1.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-1.0000 0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-2.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-2.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-1.3750 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.2500-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-1.1250-0.6250-0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-1.0000-0.7500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750-0.8750-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500-1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000-0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-1.6250 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.2500-0.7500-0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-1.1250-0.8750-0.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-1.0000-1.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.3750-0.8750-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.2500-1.0000-0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-1.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-1.0000 0.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250-0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.3750-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000-0.7500-0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.2500-0.7500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.2500-0.7500-1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 1.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250-0.8750-0.8750 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.3750-0.8750 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.1250-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000-1.0000-0.7500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.2500-1.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 1.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.5000-1.0000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 1.0000-0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.44s CPU 3.58s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.9 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.928E-05 iter # 2 total cpu time : 4.1 secs av.it.: 5.6 thresh= 0.305E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-05 iter # 3 total cpu time : 4.4 secs av.it.: 5.5 thresh= 0.116E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-08 iter # 4 total cpu time : 4.6 secs av.it.: 5.4 thresh= 0.615E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.655E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 5.3 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.523E-05 iter # 2 total cpu time : 5.9 secs av.it.: 6.2 thresh= 0.229E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-05 iter # 3 total cpu time : 6.4 secs av.it.: 6.0 thresh= 0.101E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-08 iter # 4 total cpu time : 7.0 secs av.it.: 5.9 thresh= 0.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.491E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.511937 [THz] = 217.214822 [cm-1] omega( 2) = 7.823025 [THz] = 260.948041 [cm-1] omega( 3) = 7.823025 [THz] = 260.948041 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 omega( 2 - 3) = 260.9 [cm-1] --> E X_5 W_3 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0327 gamma= 2.49 GHz lambda( 2)= 0.0617 gamma= 6.78 GHz lambda( 3)= 0.0617 gamma= 6.78 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0678 gamma= 5.83 GHz lambda( 2)= 0.1050 gamma= 13.03 GHz lambda( 3)= 0.1048 gamma= 13.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0733 gamma= 6.67 GHz lambda( 2)= 0.1116 gamma= 14.68 GHz lambda( 3)= 0.1105 gamma= 14.53 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0711 gamma= 6.70 GHz lambda( 2)= 0.1135 gamma= 15.45 GHz lambda( 3)= 0.1115 gamma= 15.18 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0688 gamma= 6.67 GHz lambda( 2)= 0.1177 gamma= 16.48 GHz lambda( 3)= 0.1152 gamma= 16.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0679 gamma= 6.75 GHz lambda( 2)= 0.1246 gamma= 17.88 GHz lambda( 3)= 0.1220 gamma= 17.51 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0686 gamma= 6.96 GHz lambda( 2)= 0.1333 gamma= 19.53 GHz lambda( 3)= 0.1307 gamma= 19.16 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0703 gamma= 7.27 GHz lambda( 2)= 0.1424 gamma= 21.25 GHz lambda( 3)= 0.1399 gamma= 20.87 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0726 gamma= 7.61 GHz lambda( 2)= 0.1508 gamma= 22.82 GHz lambda( 3)= 0.1482 gamma= 22.43 GHz Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 2.32s CPU 2.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 2.31s CPU 2.40s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 1392 calls) cegterg : 2.01s CPU 2.06s WALL ( 174 calls) Called by *egterg: h_psi : 1.56s CPU 1.60s WALL ( 2114 calls) g_psi : 0.05s CPU 0.05s WALL ( 1766 calls) cdiaghg : 0.48s CPU 0.48s WALL ( 1940 calls) Called by h_psi: add_vuspsi : 0.07s CPU 0.06s WALL ( 8489 calls) General routines calbec : 0.13s CPU 0.15s WALL ( 16778 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.03s CPU 0.02s WALL ( 267 calls) fftw : 3.65s CPU 3.71s WALL ( 55440 calls) davcio : 0.02s CPU 0.09s WALL ( 5603 calls) Parallel routines PHONON : 9.91s CPU 10.28s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.39s CPU 3.59s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.39s CPU 3.59s WALL ( 1 calls) solve_linter : 3.35s CPU 3.55s WALL ( 2 calls) drhodv : 0.03s CPU 0.03s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.39s CPU 3.59s WALL ( 1 calls) solve_linter : 3.35s CPU 3.55s WALL ( 2 calls) solve_linter : 3.35s CPU 3.55s WALL ( 2 calls) dvqpsi_us : 0.28s CPU 0.29s WALL ( 261 calls) ortho : 0.02s CPU 0.02s WALL ( 1044 calls) cgsolve : 2.12s CPU 2.23s WALL ( 1044 calls) incdrhoscf : 0.33s CPU 0.34s WALL ( 1044 calls) vpsifft : 0.23s CPU 0.24s WALL ( 783 calls) dv_of_drho : 0.01s CPU 0.00s WALL ( 12 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.28s CPU 0.29s WALL ( 261 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 261 calls) cgsolve : 2.12s CPU 2.23s WALL ( 1044 calls) ch_psi : 2.08s CPU 2.17s WALL ( 6375 calls) ch_psi : 2.08s CPU 2.17s WALL ( 6375 calls) h_psiq : 1.93s CPU 1.99s WALL ( 6375 calls) last : 0.11s CPU 0.13s WALL ( 6375 calls) h_psiq : 1.93s CPU 1.99s WALL ( 6375 calls) firstfft : 0.80s CPU 0.85s WALL ( 11123 calls) secondfft : 0.81s CPU 0.80s WALL ( 11123 calls) add_vuspsi : 0.07s CPU 0.06s WALL ( 8489 calls) incdrhoscf : 0.33s CPU 0.34s WALL ( 1044 calls) General routines calbec : 0.13s CPU 0.15s WALL ( 16778 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.03s CPU 0.02s WALL ( 267 calls) fftw : 3.65s CPU 3.71s WALL ( 55440 calls) davcio : 0.02s CPU 0.09s WALL ( 5603 calls) write_rec : 0.03s CPU 0.04s WALL ( 10 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.30000644000175000017500000007714412341332531021023 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q3/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 1.84 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-1.0000 1.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.8750 1.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 1.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 1.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000-0.5000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.6250 1.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500-0.5000 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750 1.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 1.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.7500 1.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.6250 1.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000-0.5000 1.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.6250-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500 0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.3750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750-1.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.2500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.3750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.3750-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.3750-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500-0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.1250-0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.3750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.2500-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.2500-0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.2500-0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.3750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.1250-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000-0.5000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.79s CPU 2.90s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.1 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 3.3 secs av.it.: 5.6 thresh= 0.167E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 3.5 secs av.it.: 5.0 thresh= 0.183E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.700E-08 iter # 4 total cpu time : 3.7 secs av.it.: 5.6 thresh= 0.837E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-09 iter # 5 total cpu time : 3.9 secs av.it.: 5.0 thresh= 0.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.410E-07 iter # 2 total cpu time : 4.7 secs av.it.: 6.0 thresh= 0.202E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.358E-08 iter # 3 total cpu time : 5.1 secs av.it.: 5.6 thresh= 0.598E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.204E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 4.483238 [THz] = 149.544727 [cm-1] omega( 2) = 4.483238 [THz] = 149.544727 [cm-1] omega( 3) = 9.370814 [THz] = 312.576698 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: omega( 1 - 2) = 149.5 [cm-1] --> E_u L_3' omega( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0288 gamma= 1.04 GHz lambda( 2)= 0.0257 gamma= 0.93 GHz lambda( 3)= 0.0405 gamma= 6.39 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0661 gamma= 2.70 GHz lambda( 2)= 0.0596 gamma= 2.43 GHz lambda( 3)= 0.1016 gamma= 18.10 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0771 gamma= 3.33 GHz lambda( 2)= 0.0707 gamma= 3.05 GHz lambda( 3)= 0.1279 gamma= 24.12 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0816 gamma= 3.65 GHz lambda( 2)= 0.0767 gamma= 3.43 GHz lambda( 3)= 0.1433 gamma= 28.00 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0842 gamma= 3.87 GHz lambda( 2)= 0.0810 gamma= 3.73 GHz lambda( 3)= 0.1524 gamma= 30.63 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0858 gamma= 4.04 GHz lambda( 2)= 0.0840 gamma= 3.96 GHz lambda( 3)= 0.1576 gamma= 32.44 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0869 gamma= 4.18 GHz lambda( 2)= 0.0864 gamma= 4.16 GHz lambda( 3)= 0.1610 gamma= 33.87 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0879 gamma= 4.31 GHz lambda( 2)= 0.0882 gamma= 4.32 GHz lambda( 3)= 0.1637 gamma= 35.05 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0885 gamma= 4.40 GHz lambda( 2)= 0.0895 gamma= 4.45 GHz lambda( 3)= 0.1658 gamma= 36.01 GHz Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 -0.500000000 -0.500000000 -0.500000000 init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 1.75s CPU 1.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.75s CPU 1.81s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 1040 calls) cegterg : 1.54s CPU 1.56s WALL ( 130 calls) Called by *egterg: h_psi : 1.19s CPU 1.22s WALL ( 1574 calls) g_psi : 0.05s CPU 0.04s WALL ( 1314 calls) cdiaghg : 0.34s CPU 0.36s WALL ( 1444 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.04s WALL ( 5651 calls) General routines calbec : 0.11s CPU 0.10s WALL ( 11158 calls) fft : 0.01s CPU 0.01s WALL ( 40 calls) ffts : 0.02s CPU 0.02s WALL ( 201 calls) fftw : 2.54s CPU 2.55s WALL ( 37940 calls) davcio : 0.01s CPU 0.06s WALL ( 4002 calls) Parallel routines PHONON : 8.10s CPU 8.38s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.23s CPU 2.37s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.23s CPU 2.37s WALL ( 1 calls) solve_linter : 2.20s CPU 2.34s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.23s CPU 2.37s WALL ( 1 calls) solve_linter : 2.20s CPU 2.34s WALL ( 2 calls) solve_linter : 2.20s CPU 2.34s WALL ( 2 calls) dvqpsi_us : 0.22s CPU 0.22s WALL ( 195 calls) ortho : 0.02s CPU 0.02s WALL ( 715 calls) cgsolve : 1.32s CPU 1.39s WALL ( 715 calls) incdrhoscf : 0.20s CPU 0.22s WALL ( 715 calls) vpsifft : 0.16s CPU 0.15s WALL ( 520 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 11 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.22s CPU 0.22s WALL ( 195 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 195 calls) cgsolve : 1.32s CPU 1.39s WALL ( 715 calls) ch_psi : 1.29s CPU 1.36s WALL ( 4077 calls) ch_psi : 1.29s CPU 1.36s WALL ( 4077 calls) h_psiq : 1.20s CPU 1.24s WALL ( 4077 calls) last : 0.06s CPU 0.08s WALL ( 4077 calls) h_psiq : 1.20s CPU 1.24s WALL ( 4077 calls) firstfft : 0.53s CPU 0.53s WALL ( 6878 calls) secondfft : 0.46s CPU 0.50s WALL ( 6878 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 5651 calls) incdrhoscf : 0.20s CPU 0.22s WALL ( 715 calls) General routines calbec : 0.11s CPU 0.10s WALL ( 11158 calls) fft : 0.01s CPU 0.01s WALL ( 40 calls) ffts : 0.02s CPU 0.02s WALL ( 201 calls) fftw : 2.54s CPU 2.55s WALL ( 37940 calls) davcio : 0.01s CPU 0.06s WALL ( 4002 calls) write_rec : 0.03s CPU 0.04s WALL ( 10 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.50000644000175000017500000025440412341332531021021 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 339 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q5/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.04 secs per-process dynamical memory: 3.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.6 total cpu time spent up to now is 8.18 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 1.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 1.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 1.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750 1.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-1.2500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250 1.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-0.5000 1.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750 1.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 1.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-1.2500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-1.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.8750-0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000 0.0000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000-0.5000 1.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 1.0000-0.5000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.6250 1.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250 0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 1.1250-0.6250 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.2500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.6250 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.3750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.1250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 1.1250-0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 1.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 1.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.0000 0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.0000 1.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.5000 0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.5000 1.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.7500 1.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000 0.2500 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.7500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.2500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750 0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.3750 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750 0.1250 1.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.3750 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.3750-0.8750 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250 0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.8750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500 0.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.7500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.2500 1.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500 0.0000 1.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 1.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.2500-0.7500 1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000 0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.7500 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.1250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 1.1250-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.6250 1.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.5000 0.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 1.0000-0.5000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500-0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.1250 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250 0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.1250 1.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.3750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.8750 0.8750 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.8750 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.3750-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-1.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.7500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000 0.0000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 1.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.5000-1.0000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.0000 0.5000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-1.0000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.3750 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.1250 1.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.3750-0.8750 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750 0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.8750 1.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.2500-0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000-0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.0000-0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.0000 0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-0.2500 1.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.8750-0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-1.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.8750-0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-0.1250 1.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.6250 1.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.6250-1.1250 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.6250 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250-1.1250 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500 0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500-0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.5000-1.0000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.7500-0.2500 1.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.7500 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.2500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 1.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-1.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 1.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.6250 1.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.6250-0.8750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-1.1250 1.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250 0.3750 1.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750-0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 1.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250-0.6250 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 1.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-1.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.5000-0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 1.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.5000 1.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500-0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.7500-1.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500-1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-1.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.7500-0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.5000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.7500 1.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.7500-1.0000 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.7500-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.5000 1.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-1.2500 1.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250-0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.1250 1.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.6250 1.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.6250-0.8750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750-0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-1.1250 1.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750 0.3750 1.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.8750 1.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 1.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.6250 0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 1.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500-0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000-0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500-0.2500 1.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.5000 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500-1.0000 1.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 1.0000-0.2500 1.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 1.0000 0.7500 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000 1.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.2500 0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 9.74s CPU 10.14s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11.1 secs av.it.: 4.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-03 iter # 2 total cpu time : 11.9 secs av.it.: 5.4 thresh= 0.135E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 3 total cpu time : 12.7 secs av.it.: 4.7 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-06 iter # 4 total cpu time : 13.5 secs av.it.: 5.9 thresh= 0.351E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-08 iter # 5 total cpu time : 14.4 secs av.it.: 5.6 thresh= 0.531E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-09 iter # 6 total cpu time : 15.3 secs av.it.: 5.7 thresh= 0.129E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 16.6 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.373E-04 iter # 2 total cpu time : 17.4 secs av.it.: 5.8 thresh= 0.611E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-04 iter # 3 total cpu time : 18.2 secs av.it.: 5.1 thresh= 0.650E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-06 iter # 4 total cpu time : 19.1 secs av.it.: 5.6 thresh= 0.718E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.218E-08 iter # 5 total cpu time : 19.9 secs av.it.: 5.7 thresh= 0.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.936E-10 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 21.1 secs av.it.: 3.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.553E-06 iter # 2 total cpu time : 21.9 secs av.it.: 5.6 thresh= 0.743E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.139E-07 iter # 3 total cpu time : 22.7 secs av.it.: 4.8 thresh= 0.118E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.105E-08 iter # 4 total cpu time : 23.5 secs av.it.: 4.8 thresh= 0.324E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.933E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.750000000 -0.750000000 0.250000000 5 -0.750000000 -0.750000000 -0.250000000 6 -0.750000000 0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 -0.750000000 0.250000000 -0.750000000 9 -0.750000000 0.250000000 0.750000000 10 -0.750000000 -0.250000000 -0.750000000 11 0.750000000 0.250000000 0.750000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.250000000 0.750000000 -0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 0.250000000 -0.750000000 0.750000000 19 0.250000000 0.750000000 0.750000000 20 -0.250000000 -0.750000000 0.750000000 21 -0.750000000 -0.250000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 5.408168 [THz] = 180.397083 [cm-1] omega( 2) = 6.807039 [THz] = 227.058387 [cm-1] omega( 3) = 8.776893 [THz] = 292.765641 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 180.4 [cm-1] --> A'' omega( 2 - 2) = 227.1 [cm-1] --> A' omega( 3 - 3) = 292.8 [cm-1] --> A' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0226 gamma= 1.34 GHz lambda( 3)= 0.0268 gamma= 2.64 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0616 gamma= 3.24 GHz lambda( 2)= 0.1445 gamma= 12.03 GHz lambda( 3)= 0.1916 gamma= 26.53 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0786 gamma= 4.66 GHz lambda( 2)= 0.1409 gamma= 13.24 GHz lambda( 3)= 0.2176 gamma= 33.99 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0852 gamma= 5.35 GHz lambda( 2)= 0.1222 gamma= 12.17 GHz lambda( 3)= 0.2189 gamma= 36.23 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0861 gamma= 5.60 GHz lambda( 2)= 0.1082 gamma= 11.15 GHz lambda( 3)= 0.2119 gamma= 36.32 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0865 gamma= 5.79 GHz lambda( 2)= 0.1001 gamma= 10.62 GHz lambda( 3)= 0.2050 gamma= 36.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0874 gamma= 6.00 GHz lambda( 2)= 0.0965 gamma= 10.48 GHz lambda( 3)= 0.2007 gamma= 36.25 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0889 gamma= 6.22 GHz lambda( 2)= 0.0956 gamma= 10.60 GHz lambda( 3)= 0.1989 gamma= 36.69 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0905 gamma= 6.45 GHz lambda( 2)= 0.0961 gamma= 10.85 GHz lambda( 3)= 0.1988 gamma= 37.33 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0919 gamma= 6.65 GHz lambda( 2)= 0.0973 gamma= 11.15 GHz lambda( 3)= 0.1996 gamma= 38.03 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.750000000 -0.750000000 0.250000000 5 -0.750000000 -0.750000000 -0.250000000 6 -0.750000000 0.750000000 0.250000000 7 -0.750000000 0.750000000 -0.250000000 8 -0.750000000 0.250000000 -0.750000000 9 -0.750000000 0.250000000 0.750000000 10 -0.750000000 -0.250000000 -0.750000000 11 0.750000000 0.250000000 0.750000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 -0.250000000 0.750000000 -0.750000000 16 0.750000000 0.750000000 -0.250000000 17 0.750000000 -0.750000000 0.250000000 18 0.250000000 -0.750000000 0.750000000 19 0.250000000 0.750000000 0.750000000 20 -0.250000000 -0.750000000 0.750000000 21 -0.750000000 -0.250000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 init_run : 0.03s CPU 0.04s WALL ( 1 calls) electrons : 7.88s CPU 8.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 7.86s CPU 8.12s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 7200 calls) cegterg : 6.85s CPU 6.99s WALL ( 576 calls) Called by *egterg: h_psi : 5.22s CPU 5.40s WALL ( 7230 calls) g_psi : 0.16s CPU 0.17s WALL ( 6078 calls) cdiaghg : 1.66s CPU 1.63s WALL ( 6654 calls) Called by h_psi: add_vuspsi : 0.22s CPU 0.24s WALL ( 32183 calls) General routines calbec : 0.52s CPU 0.54s WALL ( 63472 calls) fft : 0.01s CPU 0.01s WALL ( 52 calls) ffts : 0.08s CPU 0.08s WALL ( 873 calls) fftw : 13.03s CPU 13.45s WALL ( 201728 calls) davcio : 0.12s CPU 0.44s WALL ( 25715 calls) Parallel routines PHONON : 25.62s CPU 26.91s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.10s CPU 0.11s WALL ( 1 calls) phq_init : 0.10s CPU 0.11s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 12.79s CPU 13.67s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 12.79s CPU 13.67s WALL ( 1 calls) solve_linter : 12.67s CPU 13.53s WALL ( 3 calls) drhodv : 0.11s CPU 0.12s WALL ( 3 calls) dynmat0 : 0.05s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.06s WALL ( 1 calls) phqscf : 12.79s CPU 13.67s WALL ( 1 calls) solve_linter : 12.67s CPU 13.53s WALL ( 3 calls) solve_linter : 12.67s CPU 13.53s WALL ( 3 calls) dvqpsi_us : 0.93s CPU 0.95s WALL ( 864 calls) ortho : 0.11s CPU 0.10s WALL ( 4320 calls) cgsolve : 8.10s CPU 8.51s WALL ( 4320 calls) incdrhoscf : 1.28s CPU 1.33s WALL ( 4320 calls) vpsifft : 0.94s CPU 1.00s WALL ( 3456 calls) dv_of_drho : 0.01s CPU 0.00s WALL ( 15 calls) mix_pot : 0.00s CPU 0.01s WALL ( 15 calls) psymdvscf : 0.00s CPU 0.01s WALL ( 15 calls) dvqpsi_us : 0.93s CPU 0.95s WALL ( 864 calls) dvqpsi_us_on : 0.05s CPU 0.04s WALL ( 864 calls) cgsolve : 8.10s CPU 8.51s WALL ( 4320 calls) ch_psi : 7.85s CPU 8.30s WALL ( 24953 calls) ch_psi : 7.85s CPU 8.30s WALL ( 24953 calls) h_psiq : 7.17s CPU 7.58s WALL ( 24953 calls) last : 0.49s CPU 0.51s WALL ( 24953 calls) h_psiq : 7.17s CPU 7.58s WALL ( 24953 calls) firstfft : 3.05s CPU 3.24s WALL ( 42445 calls) secondfft : 3.00s CPU 3.06s WALL ( 42445 calls) add_vuspsi : 0.22s CPU 0.24s WALL ( 32183 calls) incdrhoscf : 1.28s CPU 1.33s WALL ( 4320 calls) General routines calbec : 0.52s CPU 0.54s WALL ( 63472 calls) fft : 0.01s CPU 0.01s WALL ( 52 calls) ffts : 0.08s CPU 0.08s WALL ( 873 calls) fftw : 13.03s CPU 13.45s WALL ( 201728 calls) davcio : 0.12s CPU 0.44s WALL ( 25715 calls) write_rec : 0.06s CPU 0.07s WALL ( 18 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.60000644000175000017500000016027412341332531021023 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:43: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 307 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q6/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 4.60 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 1.0000-0.5000 1.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.3750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.2500 1.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 1.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.7500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.1250 1.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 1.2500 0.0000 1.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000-1.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.2500-0.2500 1.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.1250 1.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.0000 1.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.8750 0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000-0.5000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.6250-0.3750 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.8750-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.2500 0.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 1.0000-0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.6250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250 0.6250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 1.1250-0.6250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.5000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000-0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-0.5000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 1.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 1.0000-0.5000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250-0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.8750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750-0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.2500-0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.0000 1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250 0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.1250 1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 1.1250-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750 0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.2500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.2500 0.7500 1.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 1.2500-0.7500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250-0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 0.1250 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.6250 1.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 1.1250-0.6250 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 1.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000-0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.0000 1.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750-0.8750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.1250 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.3750 0.8750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 1.3750-0.8750 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.7500-0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500-0.7500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.2500 0.0000 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.7500 1.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000 1.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000 0.0000 1.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.0000 0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000-0.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.6250-0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250-0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250-0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.3750 1.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.1250-0.3750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.8750 1.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.1250 0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.6250-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.8750-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 1.3750-0.6250 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.8750 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.8750 1.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.5000-0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000-0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.0000 0.2500 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500 0.5000-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.2500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 0.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500-1.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500-1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-1.0000 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 1.0000 1.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.7500-0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 1.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.5000-0.7500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500-1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-1.0000 1.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.6250-0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.1250 1.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.1250-0.1250-0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.8750 1.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750 0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 1.3750-0.6250 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.8750 0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.1250-0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-0.8750 1.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.5000-0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.0000-0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 0.0000 1.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.5000 0.0000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.7500 1.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.7500 0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 1.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 0.0000 1.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500 1.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.0000 0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 1.0000 1.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.81s CPU 6.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.647E-03 iter # 2 total cpu time : 7.0 secs av.it.: 5.0 thresh= 0.254E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.220E-02 iter # 3 total cpu time : 7.4 secs av.it.: 4.1 thresh= 0.469E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.454E-07 iter # 4 total cpu time : 8.0 secs av.it.: 6.1 thresh= 0.213E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-08 iter # 5 total cpu time : 8.4 secs av.it.: 5.4 thresh= 0.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.739E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 9.1 secs av.it.: 3.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.574E-05 iter # 2 total cpu time : 9.6 secs av.it.: 5.5 thresh= 0.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.391E-06 iter # 3 total cpu time : 10.1 secs av.it.: 5.4 thresh= 0.625E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.302E-08 iter # 4 total cpu time : 10.5 secs av.it.: 5.2 thresh= 0.549E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 11.2 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-06 iter # 2 total cpu time : 11.7 secs av.it.: 5.4 thresh= 0.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-07 iter # 3 total cpu time : 12.2 secs av.it.: 5.0 thresh= 0.121E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-09 iter # 4 total cpu time : 12.7 secs av.it.: 5.1 thresh= 0.147E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 -0.500000000 5 -0.500000000 0.000000000 0.500000000 6 0.500000000 0.000000000 -0.500000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 0.500000000 -0.500000000 9 0.000000000 -0.500000000 -0.500000000 10 0.500000000 0.500000000 0.000000000 11 0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 4.869330 [THz] = 162.423372 [cm-1] omega( 2) = 6.532254 [THz] = 217.892547 [cm-1] omega( 3) = 8.528839 [THz] = 284.491443 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 162.4 [cm-1] --> B_1 D_3 S_3 omega( 2 - 2) = 217.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0232 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3190 gamma= 122.65 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0650 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8785 gamma= 114.83 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1115 gamma= 9.65 GHz lambda( 3)= 0.5473 gamma= 80.72 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0428 gamma= 2.18 GHz lambda( 2)= 0.1247 gamma= 11.43 GHz lambda( 3)= 0.3880 gamma= 60.64 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0367 gamma= 1.94 GHz lambda( 2)= 0.1238 gamma= 11.75 GHz lambda( 3)= 0.3071 gamma= 49.70 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0340 gamma= 1.85 GHz lambda( 2)= 0.1224 gamma= 11.95 GHz lambda( 3)= 0.2651 gamma= 44.13 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0332 gamma= 1.85 GHz lambda( 2)= 0.1230 gamma= 12.31 GHz lambda( 3)= 0.2431 gamma= 41.47 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0333 gamma= 1.89 GHz lambda( 2)= 0.1245 gamma= 12.73 GHz lambda( 3)= 0.2310 gamma= 40.24 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0338 gamma= 1.95 GHz lambda( 2)= 0.1261 gamma= 13.12 GHz lambda( 3)= 0.2236 gamma= 39.65 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0344 gamma= 2.02 GHz lambda( 2)= 0.1273 gamma= 13.44 GHz lambda( 3)= 0.2184 gamma= 39.28 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 -0.500000000 0.000000000 -0.500000000 5 -0.500000000 0.000000000 0.500000000 6 0.500000000 0.000000000 -0.500000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 0.500000000 -0.500000000 9 0.000000000 -0.500000000 -0.500000000 10 0.500000000 0.500000000 0.000000000 11 0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 4.42s CPU 4.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 4.41s CPU 4.56s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 3772 calls) cegterg : 3.85s CPU 3.93s WALL ( 328 calls) Called by *egterg: h_psi : 2.93s CPU 3.05s WALL ( 4050 calls) g_psi : 0.09s CPU 0.10s WALL ( 3394 calls) cdiaghg : 0.94s CPU 0.91s WALL ( 3722 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.12s WALL ( 15912 calls) General routines calbec : 0.25s CPU 0.27s WALL ( 31382 calls) fft : 0.01s CPU 0.01s WALL ( 46 calls) ffts : 0.04s CPU 0.04s WALL ( 501 calls) fftw : 6.94s CPU 6.97s WALL ( 104292 calls) davcio : 0.06s CPU 0.19s WALL ( 13017 calls) Parallel routines PHONON : 15.32s CPU 15.96s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.05s CPU 0.07s WALL ( 1 calls) phq_init : 0.05s CPU 0.07s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 6.43s CPU 6.80s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.43s CPU 6.80s WALL ( 1 calls) solve_linter : 6.35s CPU 6.72s WALL ( 3 calls) drhodv : 0.06s CPU 0.07s WALL ( 3 calls) dynmat0 : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) phqscf : 6.43s CPU 6.80s WALL ( 1 calls) solve_linter : 6.35s CPU 6.72s WALL ( 3 calls) solve_linter : 6.35s CPU 6.72s WALL ( 3 calls) dvqpsi_us : 0.53s CPU 0.54s WALL ( 492 calls) ortho : 0.05s CPU 0.05s WALL ( 2132 calls) cgsolve : 3.88s CPU 4.08s WALL ( 2132 calls) incdrhoscf : 0.64s CPU 0.67s WALL ( 2132 calls) vpsifft : 0.48s CPU 0.49s WALL ( 1640 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.01s CPU 0.01s WALL ( 13 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 13 calls) dvqpsi_us : 0.53s CPU 0.54s WALL ( 492 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 492 calls) cgsolve : 3.88s CPU 4.08s WALL ( 2132 calls) ch_psi : 3.80s CPU 3.98s WALL ( 11862 calls) ch_psi : 3.80s CPU 3.98s WALL ( 11862 calls) h_psiq : 3.53s CPU 3.64s WALL ( 11862 calls) last : 0.21s CPU 0.24s WALL ( 11862 calls) h_psiq : 3.53s CPU 3.64s WALL ( 11862 calls) firstfft : 1.54s CPU 1.55s WALL ( 20216 calls) secondfft : 1.47s CPU 1.46s WALL ( 20216 calls) add_vuspsi : 0.10s CPU 0.12s WALL ( 15912 calls) incdrhoscf : 0.64s CPU 0.67s WALL ( 2132 calls) General routines calbec : 0.25s CPU 0.27s WALL ( 31382 calls) fft : 0.01s CPU 0.01s WALL ( 46 calls) ffts : 0.04s CPU 0.04s WALL ( 501 calls) fftw : 6.94s CPU 6.97s WALL ( 104292 calls) davcio : 0.06s CPU 0.19s WALL ( 13017 calls) write_rec : 0.06s CPU 0.07s WALL ( 16 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.70000644000175000017500000007417212341332531021025 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:43:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 61 331 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q7/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 9.8 total cpu time spent up to now is 1.63 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250-0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750-0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000-1.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000-0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-1.3750 0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-1.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750-1.1250 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500-1.0000 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500-1.2500 0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-1.1250 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000-1.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-1.1250 0.8750 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500-1.0000 0.7500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-2.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-1.3750 0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000-1.2500 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500-1.2500 1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250-1.1250 0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-1.0000 0.7500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-2.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-2.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-1.1250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-1.2500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250-1.1250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000-0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.0000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000-1.2500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.8750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500-0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500-0.2500-1.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.2500 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.0000-0.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-1.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000-1.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.57s CPU 2.66s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 3.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.683E-04 iter # 2 total cpu time : 3.0 secs av.it.: 5.1 thresh= 0.827E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.258E-04 iter # 3 total cpu time : 3.2 secs av.it.: 4.9 thresh= 0.508E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-08 iter # 4 total cpu time : 3.4 secs av.it.: 5.2 thresh= 0.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 3.8 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.318E-06 iter # 2 total cpu time : 4.2 secs av.it.: 6.1 thresh= 0.564E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.450E-08 iter # 3 total cpu time : 4.6 secs av.it.: 5.7 thresh= 0.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.421E-09 iter # 4 total cpu time : 4.9 secs av.it.: 5.4 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.174E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.051737 [THz] = 201.864220 [cm-1] omega( 2) = 6.051737 [THz] = 201.864220 [cm-1] omega( 3) = 9.997420 [THz] = 333.478026 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0244 gamma= 1.14 GHz lambda( 2)= 0.0244 gamma= 1.14 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.1845 gamma= 12.14 GHz lambda( 2)= 0.1844 gamma= 12.14 GHz lambda( 3)= 0.0897 gamma= 16.11 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.1739 gamma= 12.91 GHz lambda( 2)= 0.1726 gamma= 12.81 GHz lambda( 3)= 0.1857 gamma= 37.62 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1551 gamma= 12.20 GHz lambda( 2)= 0.1498 gamma= 11.78 GHz lambda( 3)= 0.2008 gamma= 43.11 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1446 gamma= 11.78 GHz lambda( 2)= 0.1354 gamma= 11.04 GHz lambda( 3)= 0.1850 gamma= 41.13 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1373 gamma= 11.50 GHz lambda( 2)= 0.1258 gamma= 10.55 GHz lambda( 3)= 0.1662 gamma= 38.00 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1314 gamma= 11.29 GHz lambda( 2)= 0.1187 gamma= 10.20 GHz lambda( 3)= 0.1533 gamma= 35.93 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1270 gamma= 11.14 GHz lambda( 2)= 0.1133 gamma= 9.94 GHz lambda( 3)= 0.1467 gamma= 35.13 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1238 gamma= 11.06 GHz lambda( 2)= 0.1094 gamma= 9.76 GHz lambda( 3)= 0.1443 gamma= 35.16 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1217 gamma= 11.02 GHz lambda( 2)= 0.1066 gamma= 9.65 GHz lambda( 3)= 0.1439 gamma= 35.58 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 1.56s CPU 1.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.55s CPU 1.60s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 944 calls) cegterg : 1.34s CPU 1.37s WALL ( 118 calls) Called by *egterg: h_psi : 1.04s CPU 1.07s WALL ( 1394 calls) g_psi : 0.03s CPU 0.03s WALL ( 1158 calls) cdiaghg : 0.32s CPU 0.31s WALL ( 1276 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.04s WALL ( 5425 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 10754 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.01s CPU 0.02s WALL ( 183 calls) fftw : 2.37s CPU 2.43s WALL ( 36024 calls) davcio : 0.02s CPU 0.07s WALL ( 3811 calls) Parallel routines PHONON : 7.86s CPU 8.14s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) phq_init : 0.02s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.21s CPU 2.38s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 2.21s CPU 2.38s WALL ( 1 calls) solve_linter : 2.18s CPU 2.35s WALL ( 2 calls) drhodv : 0.02s CPU 0.02s WALL ( 2 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 2.21s CPU 2.38s WALL ( 1 calls) solve_linter : 2.18s CPU 2.35s WALL ( 2 calls) solve_linter : 2.18s CPU 2.35s WALL ( 2 calls) dvqpsi_us : 0.19s CPU 0.19s WALL ( 177 calls) ortho : 0.02s CPU 0.02s WALL ( 708 calls) cgsolve : 1.32s CPU 1.41s WALL ( 708 calls) incdrhoscf : 0.21s CPU 0.22s WALL ( 708 calls) vpsifft : 0.15s CPU 0.16s WALL ( 531 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 12 calls) mix_pot : 0.00s CPU 0.01s WALL ( 8 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 8 calls) dvqpsi_us : 0.19s CPU 0.19s WALL ( 177 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 177 calls) cgsolve : 1.32s CPU 1.41s WALL ( 708 calls) ch_psi : 1.29s CPU 1.38s WALL ( 4031 calls) ch_psi : 1.29s CPU 1.38s WALL ( 4031 calls) h_psiq : 1.19s CPU 1.26s WALL ( 4031 calls) last : 0.07s CPU 0.08s WALL ( 4031 calls) h_psiq : 1.19s CPU 1.26s WALL ( 4031 calls) firstfft : 0.54s CPU 0.54s WALL ( 6898 calls) secondfft : 0.46s CPU 0.51s WALL ( 6898 calls) add_vuspsi : 0.04s CPU 0.04s WALL ( 5425 calls) incdrhoscf : 0.21s CPU 0.22s WALL ( 708 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 10754 calls) fft : 0.01s CPU 0.01s WALL ( 43 calls) ffts : 0.01s CPU 0.02s WALL ( 183 calls) fftw : 2.37s CPU 2.43s WALL ( 36024 calls) davcio : 0.02s CPU 0.07s WALL ( 3811 calls) write_rec : 0.03s CPU 0.04s WALL ( 10 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.20000644000175000017500000013171412341332531021014 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q2/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.3 total cpu time spent up to now is 3.36 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.5000 0.5000-0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250 0.6250-0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.7500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 1.0000-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000 0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-0.7500-0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.7500-0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250-0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.2500-0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.5000 0.0000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k =-0.7500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.1250-0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250-0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.6250-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500-0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000-0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.2500-0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.0000 0.2500 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.6250 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.8750-0.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.3750-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.5000 0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.7500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.5000 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000-0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.2500 0.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.3750 0.3750 0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.6250 0.3750 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750-0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.1250 0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.2500 0.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.0000 0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.1250-0.1250 0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 0.1250 0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250-0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250-0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750-0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.3750 0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.7500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.7500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 1.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-1.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.7500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.5000 0.0000-1.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.6250 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.6250-0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.8750-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.8750 0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.6250-0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.3750 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k =-0.7500 0.2500 0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.0000 0.0000 0.7500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.2500 0.2500 0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.8750 0.8750 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 1.1250-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-1.1250 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.8750-0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.6250 0.1250-1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.7500 0.7500 0.0000 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.0000 1.0000-0.2500 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-1.0000 0.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.2500 0.0000 0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.5000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500-0.2500-0.5000 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.6250 0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 1.1250 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.8750-0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 1.1250-0.6250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750 0.6250 0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.6250 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-1.1250 0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250-0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.3750-0.1250-1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.8750 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-1.0000 0.5000 0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 1.0000 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 1.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.7500 1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 1.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 1.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.6250 0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.6250 0.8750-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 1.1250-0.3750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750 0.3750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750 0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.8750 0.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-1.1250 0.3750 0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250-0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.3750 0.1250-1.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250-0.8750 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.8750-0.6250-0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.7500 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 1.0000-0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.7500 0.2500 0.5000 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.7500 0.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000 0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.2500 0.0000 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.2500 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.47s CPU 4.64s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 4.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-01 iter # 2 total cpu time : 5.4 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.907E+00 iter # 3 total cpu time : 5.7 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.445E-06 iter # 4 total cpu time : 6.0 secs av.it.: 5.6 thresh= 0.667E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-08 iter # 5 total cpu time : 6.4 secs av.it.: 5.6 thresh= 0.443E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.188E-09 iter # 6 total cpu time : 6.7 secs av.it.: 5.4 thresh= 0.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.123E-08 iter # 7 total cpu time : 6.9 secs av.it.: 3.3 thresh= 0.350E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.8 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.372E-07 iter # 2 total cpu time : 8.5 secs av.it.: 6.2 thresh= 0.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.347E-08 iter # 3 total cpu time : 9.2 secs av.it.: 5.8 thresh= 0.589E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.114E-10 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 3.546410 [THz] = 118.295496 [cm-1] omega( 2) = 3.546410 [THz] = 118.295496 [cm-1] omega( 3) = 6.379596 [THz] = 212.800419 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 118.3 [cm-1] --> E L_3 omega( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0022 gamma= 0.04 GHz lambda( 2)= 0.0022 gamma= 0.04 GHz lambda( 3)= 0.0280 gamma= 1.46 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0205 gamma= 0.46 GHz lambda( 2)= 0.0199 gamma= 0.45 GHz lambda( 3)= 0.2276 gamma= 16.65 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0248 gamma= 0.63 GHz lambda( 2)= 0.0245 gamma= 0.62 GHz lambda( 3)= 0.2237 gamma= 18.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0278 gamma= 0.75 GHz lambda( 2)= 0.0280 gamma= 0.76 GHz lambda( 3)= 0.1990 gamma= 17.40 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0317 gamma= 0.89 GHz lambda( 2)= 0.0321 gamma= 0.90 GHz lambda( 3)= 0.1851 gamma= 16.76 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0362 gamma= 1.04 GHz lambda( 2)= 0.0367 gamma= 1.05 GHz lambda( 3)= 0.1820 gamma= 16.95 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0407 gamma= 1.20 GHz lambda( 2)= 0.0413 gamma= 1.22 GHz lambda( 3)= 0.1858 gamma= 17.73 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0450 gamma= 1.36 GHz lambda( 2)= 0.0457 gamma= 1.38 GHz lambda( 3)= 0.1935 gamma= 18.86 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0489 gamma= 1.50 GHz lambda( 2)= 0.0496 gamma= 1.52 GHz lambda( 3)= 0.2032 gamma= 20.16 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0522 gamma= 1.62 GHz lambda( 2)= 0.0531 gamma= 1.65 GHz lambda( 3)= 0.2133 gamma= 21.46 GHz Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 3.23s CPU 3.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 3.22s CPU 3.32s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 2160 calls) cegterg : 2.80s CPU 2.87s WALL ( 240 calls) Called by *egterg: h_psi : 2.18s CPU 2.22s WALL ( 2962 calls) g_psi : 0.07s CPU 0.07s WALL ( 2482 calls) cdiaghg : 0.65s CPU 0.67s WALL ( 2722 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.09s WALL ( 11696 calls) General routines calbec : 0.16s CPU 0.20s WALL ( 23070 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.03s CPU 0.03s WALL ( 366 calls) fftw : 4.99s CPU 5.00s WALL ( 75962 calls) davcio : 0.03s CPU 0.12s WALL ( 8581 calls) Parallel routines PHONON : 12.09s CPU 12.56s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.04s CPU 0.05s WALL ( 1 calls) phq_init : 0.04s CPU 0.05s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 4.52s CPU 4.81s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 4.52s CPU 4.81s WALL ( 1 calls) solve_linter : 4.47s CPU 4.76s WALL ( 2 calls) drhodv : 0.04s CPU 0.05s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 4.52s CPU 4.81s WALL ( 1 calls) solve_linter : 4.47s CPU 4.76s WALL ( 2 calls) solve_linter : 4.47s CPU 4.76s WALL ( 2 calls) dvqpsi_us : 0.39s CPU 0.39s WALL ( 360 calls) ortho : 0.02s CPU 0.03s WALL ( 1560 calls) cgsolve : 2.79s CPU 2.93s WALL ( 1560 calls) incdrhoscf : 0.43s CPU 0.46s WALL ( 1560 calls) vpsifft : 0.34s CPU 0.33s WALL ( 1200 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.01s WALL ( 10 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 10 calls) dvqpsi_us : 0.39s CPU 0.39s WALL ( 360 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 360 calls) cgsolve : 2.79s CPU 2.93s WALL ( 1560 calls) ch_psi : 2.73s CPU 2.86s WALL ( 8734 calls) ch_psi : 2.73s CPU 2.86s WALL ( 8734 calls) h_psiq : 2.52s CPU 2.61s WALL ( 8734 calls) last : 0.15s CPU 0.18s WALL ( 8734 calls) h_psiq : 2.52s CPU 2.61s WALL ( 8734 calls) firstfft : 1.07s CPU 1.11s WALL ( 14734 calls) secondfft : 1.05s CPU 1.05s WALL ( 14734 calls) add_vuspsi : 0.08s CPU 0.09s WALL ( 11696 calls) incdrhoscf : 0.43s CPU 0.46s WALL ( 1560 calls) General routines calbec : 0.16s CPU 0.20s WALL ( 23070 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.03s CPU 0.03s WALL ( 366 calls) fftw : 4.99s CPU 5.00s WALL ( 75962 calls) davcio : 0.03s CPU 0.12s WALL ( 8581 calls) write_rec : 0.04s CPU 0.04s WALL ( 12 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.40000644000175000017500000012001012341332531021001 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 55 259 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 6) NL pseudopotentials 0.01 Mb ( 113, 4) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 113, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /home/dalcorso/tmp/_ph0al_q4/al.save/charge-density.dat Starting wfc are 9 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 3.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 10.1 total cpu time spent up to now is 2.75 secs End of band structure calculation k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.1250-0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.2500 0.2500-0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500-0.2500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.3750 0.3750-0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.3750 0.8750-0.3750 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-0.1250 0.3750-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.2500 0.5000-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 1.0000-0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.6250-0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.6250 0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000-0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000 0.2500 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.2500 0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000 0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.1250 0.6250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k =-0.1250 1.1250-0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.7500-0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.7500 0.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.6250 0.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000 0.0000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.5000 0.5000 0.5000 band energies (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000 1.2500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750 0.3750 0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500 0.0000 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.7500 0.5000 0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.0000-1.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.2500 1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.6250-0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000-0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.5000 0.2500 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.7500 0.2500 1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.6250 0.3750 0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000 0.0000 0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.5000 0.5000 0.7500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500-1.0000 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.5000-1.0000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-0.5000-0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.1250 0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.2500-0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.2500 0.2500 0.2500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k = 0.3750-0.3750 0.3750 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.3750 0.1250 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.0000 0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.2500 0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.1250-0.3750 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.1250 0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.3750-0.1250-0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.3750-0.1250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.3750 0.1250 0.1250 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.3750 0.6250 0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.2500-0.5000 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.2500 0.0000 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.5000-0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500-0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.2500 0.2500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.5000 0.7500 0.2500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.6250 0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.6250 0.8750-0.6250 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 1.1250 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.6250-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.1250-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.5000 0.2500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.5000 0.7500-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.5000 0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 1.0000 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-0.5000-0.5000 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k =-0.2500 0.0000-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k =-0.3750 0.1250-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.3750 0.6250-0.3750 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.1250 0.3750 0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.3750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.1250-0.3750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k = 0.0000 0.2500 0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.0000-0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.2500-0.2500 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000-0.5000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000 0.0000 0.0000 band energies (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k = 0.5000 0.0000 0.0000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.5000 0.5000 0.0000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.1250-0.6250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.1250-0.1250 0.1250 band energies (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k = 0.6250-0.1250-0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.3750-0.1250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.6250 0.1250 0.1250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.6250 0.6250 0.1250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.7500 0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.7500 0.7500-0.7500 band energies (ev): -1.4191 11.7924 19.3975 19.3975 23.3429 23.3429 k =-0.2500 0.7500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500 1.2500 0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.7500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.2500-0.2500-0.7500 band energies (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k =-0.6250 0.1250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.6250 0.6250-0.6250 band energies (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k =-0.1250 0.6250 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250 1.1250 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.6250-0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.1250-0.6250 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.0000 0.5000 0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 1.0000 0.5000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.0000-0.5000-0.5000 band energies (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 26.2533 k = 0.0000 0.0000-0.5000 band energies (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k = 0.0000-0.7500 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.0000-0.2500 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.7500 0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.8750 0.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.8750 0.6250-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.1250 0.8750 0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250 1.3750 0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.8750-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k =-0.1250-0.3750-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.0000 0.7500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000 1.2500 0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.7500-0.7500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-0.2500-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-1.0000 0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k = 0.2500-0.5000 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.2500 0.0000 0.0000 band energies (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k = 0.5000 0.0000-0.2500 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.5000-0.2500 band energies (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.5000-0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.5000 0.2500 0.0000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.7500-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.6250 0.3750-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.6250 0.8750-0.8750 band energies (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.3750 0.8750 0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.3750 0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750-0.8750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750-0.3750-0.6250 band energies (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k =-0.3750 0.6250-0.8750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.3750 1.1250-0.8750 band energies (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.8750-0.6250 0.3750 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.8750-0.1250 0.3750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.5000 0.2500-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.5000 0.7500-0.7500 band energies (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k =-0.2500 0.5000-0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 1.0000-0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.7500 0.7500-1.0000 band energies (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k =-0.2500 1.0000 0.7500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.5000 0.7500 band energies (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k =-0.2500 0.7500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k =-0.2500 1.2500-1.0000 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-0.7500 0.2500 band energies (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 1.0000-0.2500 0.2500 band energies (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k =-0.6250 0.1250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.6250 0.6250-0.8750 band energies (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k =-0.1250 0.8750 0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.3750 0.6250 band energies (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k =-0.1250-0.8750-0.6250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250-0.3750-0.6250 band energies (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k =-0.1250 0.6250-0.8750 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k =-0.1250 1.1250-0.8750 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.8750-0.6250 0.1250 band energies (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.8750-0.1250 0.1250 band energies (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.0000 0.7500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.2500 0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.7500-0.5000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000-0.2500-0.5000 band energies (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.0000 0.5000-0.7500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.0000 1.0000-0.7500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.7500-0.5000 0.0000 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k = 0.7500 0.0000 0.0000 band energies (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k =-1.0000 0.0000-0.2500 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.5000-0.2500 band energies (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-1.0000-0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000 0.2500 0.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.2500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k = 0.0000 0.7500 1.0000 band energies (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-1.0000-0.5000 0.0000 band energies (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.8680 k =-1.0000 0.0000 0.0000 band energies (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.81s CPU 3.95s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 4.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.885E-02 iter # 2 total cpu time : 4.5 secs av.it.: 4.6 thresh= 0.941E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.195E+00 iter # 3 total cpu time : 4.8 secs av.it.: 4.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.554E-07 iter # 4 total cpu time : 5.1 secs av.it.: 5.8 thresh= 0.235E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.119E-08 iter # 5 total cpu time : 5.3 secs av.it.: 5.0 thresh= 0.344E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.538E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 3.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-06 iter # 2 total cpu time : 6.7 secs av.it.: 6.2 thresh= 0.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.353E-08 iter # 3 total cpu time : 7.2 secs av.it.: 5.5 thresh= 0.594E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.200E-09 iter # 4 total cpu time : 7.8 secs av.it.: 5.3 thresh= 0.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.190E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 -0.500000000 0.000000000 0.000000000 5 0.000000000 0.000000000 0.500000000 6 0.000000000 0.000000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 4.263985 [THz] = 142.231230 [cm-1] omega( 2) = 4.263985 [THz] = 142.231230 [cm-1] omega( 3) = 6.793209 [THz] = 226.597045 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: omega( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 omega( 3 - 3) = 226.6 [cm-1] --> A_1 G_1 D_1 ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0004 gamma= 0.01 GHz lambda( 2)= 0.0003 gamma= 0.01 GHz lambda( 3)= 0.0020 gamma= 0.12 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0597 gamma= 1.95 GHz lambda( 2)= 0.0533 gamma= 1.74 GHz lambda( 3)= 0.0619 gamma= 5.13 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.1030 gamma= 3.80 GHz lambda( 2)= 0.0932 gamma= 3.44 GHz lambda( 3)= 0.0914 gamma= 8.56 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.1112 gamma= 4.34 GHz lambda( 2)= 0.1015 gamma= 3.97 GHz lambda( 3)= 0.1130 gamma= 11.20 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.1145 gamma= 4.63 GHz lambda( 2)= 0.1056 gamma= 4.27 GHz lambda( 3)= 0.1442 gamma= 14.80 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.1195 gamma= 4.97 GHz lambda( 2)= 0.1116 gamma= 4.64 GHz lambda( 3)= 0.1751 gamma= 18.49 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.1260 gamma= 5.37 GHz lambda( 2)= 0.1191 gamma= 5.08 GHz lambda( 3)= 0.2002 gamma= 21.66 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.1327 gamma= 5.78 GHz lambda( 2)= 0.1269 gamma= 5.52 GHz lambda( 3)= 0.2196 gamma= 24.26 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.1388 gamma= 6.15 GHz lambda( 2)= 0.1341 gamma= 5.94 GHz lambda( 3)= 0.2345 gamma= 26.38 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.1439 gamma= 6.47 GHz lambda( 2)= 0.1401 gamma= 6.30 GHz lambda( 3)= 0.2459 gamma= 28.06 GHz Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 -0.500000000 0.000000000 0.000000000 5 0.000000000 0.000000000 0.500000000 6 0.000000000 0.000000000 -0.500000000 init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 2.65s CPU 2.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 2.64s CPU 2.72s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 1700 calls) cegterg : 2.30s CPU 2.34s WALL ( 200 calls) Called by *egterg: h_psi : 1.76s CPU 1.81s WALL ( 2424 calls) g_psi : 0.05s CPU 0.06s WALL ( 2024 calls) cdiaghg : 0.56s CPU 0.55s WALL ( 2224 calls) Called by h_psi: add_vuspsi : 0.07s CPU 0.07s WALL ( 9734 calls) General routines calbec : 0.15s CPU 0.17s WALL ( 19244 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.02s CPU 0.03s WALL ( 306 calls) fftw : 4.12s CPU 4.16s WALL ( 63420 calls) davcio : 0.03s CPU 0.10s WALL ( 6945 calls) Parallel routines PHONON : 10.71s CPU 11.11s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) phq_init : 0.03s CPU 0.04s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.81s CPU 4.06s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.81s CPU 4.06s WALL ( 1 calls) solve_linter : 3.77s CPU 4.01s WALL ( 2 calls) drhodv : 0.04s CPU 0.04s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.02s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 3.81s CPU 4.06s WALL ( 1 calls) solve_linter : 3.77s CPU 4.01s WALL ( 2 calls) solve_linter : 3.77s CPU 4.01s WALL ( 2 calls) dvqpsi_us : 0.31s CPU 0.32s WALL ( 300 calls) ortho : 0.03s CPU 0.03s WALL ( 1300 calls) cgsolve : 2.33s CPU 2.48s WALL ( 1300 calls) incdrhoscf : 0.38s CPU 0.39s WALL ( 1300 calls) vpsifft : 0.29s CPU 0.29s WALL ( 1000 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 13 calls) mix_pot : 0.00s CPU 0.01s WALL ( 9 calls) psymdvscf : 0.02s CPU 0.01s WALL ( 9 calls) dvqpsi_us : 0.31s CPU 0.32s WALL ( 300 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 300 calls) cgsolve : 2.33s CPU 2.48s WALL ( 1300 calls) ch_psi : 2.28s CPU 2.41s WALL ( 7310 calls) ch_psi : 2.28s CPU 2.41s WALL ( 7310 calls) h_psiq : 2.10s CPU 2.20s WALL ( 7310 calls) last : 0.11s CPU 0.15s WALL ( 7310 calls) h_psiq : 2.10s CPU 2.20s WALL ( 7310 calls) firstfft : 0.90s CPU 0.94s WALL ( 12429 calls) secondfft : 0.88s CPU 0.88s WALL ( 12429 calls) add_vuspsi : 0.07s CPU 0.07s WALL ( 9734 calls) incdrhoscf : 0.38s CPU 0.39s WALL ( 1300 calls) General routines calbec : 0.15s CPU 0.17s WALL ( 19244 calls) fft : 0.00s CPU 0.01s WALL ( 46 calls) ffts : 0.02s CPU 0.03s WALL ( 306 calls) fftw : 4.12s CPU 4.16s WALL ( 63420 calls) davcio : 0.03s CPU 0.10s WALL ( 6945 calls) write_rec : 0.03s CPU 0.04s WALL ( 11 calls) PHonon/examples/GRID_example/reference_2/al.elph.out.10000644000175000017500000002670712341332531021020 0ustar mbamba Program PHONON v.> 4.2 starts on 25Oct2010 at 18:42: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 15 121 869 15 121 869 43 181 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF MD5 check sum: c34c8b369e81ee50c191f4345b5f621b Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.73s CPU 0.75s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -0.1605E-33 -0.2664E-36 Pert. # 2: Fermi energy shift (Ry) = 0.1846E-33 -0.1175E-37 Pert. # 3: Fermi energy shift (Ry) = 0.4494E-33 -0.1567E-36 iter # 1 total cpu time : 1.0 secs av.it.: 3.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-07 Pert. # 1: Fermi energy shift (Ry) = 0.2440E-32 0.3673E-39 Pert. # 2: Fermi energy shift (Ry) = 0.8105E-33 0.5204E-39 Pert. # 3: Fermi energy shift (Ry) = -0.7704E-33 -0.2449E-39 iter # 2 total cpu time : 1.3 secs av.it.: 5.7 thresh= 0.120E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.149E-08 Pert. # 1: Fermi energy shift (Ry) = -0.1048E-30 0.3673E-39 Pert. # 2: Fermi energy shift (Ry) = -0.5290E-31 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.4520E-31 -0.1837E-39 iter # 3 total cpu time : 1.5 secs av.it.: 5.3 thresh= 0.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.185E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.185760 [THz] = 6.196280 [cm-1] omega( 2) = 0.185760 [THz] = 6.196280 [cm-1] omega( 3) = 0.185760 [THz] = 6.196280 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I ************************************************************************** electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338727 states/spin/Ry/Unit Cell at Ef= 8.321708 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327073 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123245 states/spin/Ry/Unit Cell at Ef= 8.328546 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249757 states/spin/Ry/Unit Cell at Ef= 8.324245 eV lambda( 1)= 0.0000 gamma= 0.02 GHz lambda( 2)= 0.0000 gamma= 0.02 GHz lambda( 3)= 0.0000 gamma= 0.03 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329820 states/spin/Ry/Unit Cell at Ef= 8.317788 eV lambda( 1)= 0.0000 gamma= 0.08 GHz lambda( 2)= 0.0000 gamma= 0.09 GHz lambda( 3)= 0.0000 gamma= 0.10 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396042 states/spin/Ry/Unit Cell at Ef= 8.311222 eV lambda( 1)= 0.0000 gamma= 0.15 GHz lambda( 2)= 0.0000 gamma= 0.17 GHz lambda( 3)= 0.0000 gamma= 0.20 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455235 states/spin/Ry/Unit Cell at Ef= 8.305187 eV lambda( 1)= 0.0000 gamma= 0.23 GHz lambda( 2)= 0.0000 gamma= 0.26 GHz lambda( 3)= 0.0000 gamma= 0.30 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299881 eV lambda( 1)= 0.0000 gamma= 0.33 GHz lambda( 2)= 0.0000 gamma= 0.37 GHz lambda( 3)= 0.0000 gamma= 0.41 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295336 eV lambda( 1)= 0.0000 gamma= 0.45 GHz lambda( 2)= 0.0000 gamma= 0.49 GHz lambda( 3)= 0.0000 gamma= 0.54 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291478 eV lambda( 1)= 0.0000 gamma= 0.58 GHz lambda( 2)= 0.0000 gamma= 0.62 GHz lambda( 3)= 0.0000 gamma= 0.68 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 PHONON : 4.67s CPU 4.75s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.83s CPU 0.87s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.83s CPU 0.87s WALL ( 1 calls) solve_linter : 0.82s CPU 0.86s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.83s CPU 0.87s WALL ( 1 calls) solve_linter : 0.82s CPU 0.86s WALL ( 1 calls) solve_linter : 0.82s CPU 0.86s WALL ( 1 calls) dvqpsi_us : 0.09s CPU 0.09s WALL ( 87 calls) ortho : 0.00s CPU 0.01s WALL ( 261 calls) cgsolve : 0.42s CPU 0.45s WALL ( 261 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 261 calls) vpsifft : 0.05s CPU 0.05s WALL ( 174 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 9 calls) mix_pot : 0.00s CPU 0.00s WALL ( 3 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.01s CPU 0.01s WALL ( 1 calls) psymdvscf : 0.05s CPU 0.06s WALL ( 3 calls) dvqpsi_us : 0.09s CPU 0.09s WALL ( 87 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 87 calls) cgsolve : 0.42s CPU 0.45s WALL ( 261 calls) ch_psi : 0.41s CPU 0.43s WALL ( 1362 calls) ch_psi : 0.41s CPU 0.43s WALL ( 1362 calls) h_psiq : 0.38s CPU 0.40s WALL ( 1362 calls) last : 0.03s CPU 0.03s WALL ( 1362 calls) h_psiq : 0.38s CPU 0.40s WALL ( 1362 calls) firstfft : 0.17s CPU 0.17s WALL ( 2316 calls) secondfft : 0.16s CPU 0.16s WALL ( 2316 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1362 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 261 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 3391 calls) fft : 0.01s CPU 0.01s WALL ( 49 calls) ffts : 0.01s CPU 0.01s WALL ( 142 calls) fftw : 0.55s CPU 0.53s WALL ( 8280 calls) davcio : 0.01s CPU 0.02s WALL ( 1287 calls) write_rec : 0.02s CPU 0.02s WALL ( 4 calls) PHonon/examples/GRID_example/reference_3/0000755000175000017500000000000012341332543016575 5ustar mbambaPHonon/examples/GRID_example/reference_3/phdos.out0000644000175000017500000000263412341332531020445 0ustar mbamba Program MATDYN v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 xq= -0.1667 0.1667 -0.1667 xq= -0.3333 0.3333 -0.3333 xq= 0.5000 -0.5000 0.5000 xq= 0.0000 0.3333 0.0000 xq= -0.1667 0.5000 -0.1667 xq= 0.6667 -0.3333 0.6667 xq= 0.5000 -0.1667 0.5000 xq= 0.3333 0.0000 0.3333 xq= 0.0000 0.6667 0.0000 xq= 0.8333 -0.1667 0.8333 xq= 0.6667 0.0000 0.6667 xq= 0.0000 -1.0000 0.0000 xq= 0.6667 -0.3333 1.0000 xq= 0.5000 -0.1667 0.8333 xq= -0.3333 -1.0000 0.0000 MATDYN : 0.29s CPU 0.31s WALL This run was terminated on: 10:15:35 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.1.30000644000175000017500000000247012341332531020360 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/matdyn.freq.rap0000644000175000017500000000335112341332531021530 0ustar mbamba &plot_rap nbnd_rap= 6, nks_rap= 16 / 0.000000 0.000000 0.000000 T -1 -1 -1 -1 -1 -1 -0.166667 0.166667 -0.166667 F 3 3 1 3 3 1 -0.333333 0.333333 -0.333333 F 3 3 1 3 3 1 0.500000 -0.500000 0.500000 F 3 3 1 3 3 1 0.000000 0.333333 0.000000 T 3 4 1 3 4 1 -0.166667 0.500000 -0.166667 F 2 1 1 2 1 1 0.666667 -0.333333 0.666667 F 2 1 1 2 1 1 0.500000 -0.166667 0.500000 F 2 1 1 2 1 1 0.333333 0.000000 0.333333 F 2 1 1 2 1 1 0.000000 0.666667 0.000000 T 3 4 1 3 4 1 0.833333 -0.166667 0.833333 F 2 1 1 1 2 1 0.666667 0.000000 0.666667 F 2 1 1 1 2 1 0.000000 -1.000000 0.000000 T 5 5 1 5 5 4 0.666667 -0.333333 1.000000 F 1 1 1 1 1 1 0.500000 -0.166667 0.833333 F 1 1 1 1 1 1 -0.333333 -1.000000 0.000000 T 1 2 1 2 1 2 PHonon/examples/GRID_example/reference_3/gnuplot.tmp0000644000175000017500000000205412341332531021005 0ustar mbambaset encoding iso_8859_15 set terminal postscript enhanced solid color "Helvetica" 20 set output "alas.dispersions.ps" # set key off set xrange [0:4.280239] dim=450 set border front set yrange [0:dim] set arrow from 1,0. to 1,dim nohead lw 2 front set arrow from 2,0. to 2,dim nohead lw 2 front set arrow from 1.5,0. to 1.5,dim nohead lw 2 front set arrow from 3.4142,0. to 3.4142,dim nohead lw 2 front set ylabel "frequency (cm^{-1})" unset xtics lpos=-15 set label "{/Symbol G}" at -0.05,lpos set label "X" at 0.95,lpos set label "W" at 1.45,lpos set label "X" at 1.95,lpos set label "{/Symbol G}" at 3.37,lpos set label "L" at 4.1897,lpos plot "freq.plot.1.1" u 1:2 w l lw 3 lt 1, "freq.plot.1.3" u 1:2 w l lw 3 lt 2, "freq.plot.2.1" u 1:2 w l lw 3 lt 1, "freq.plot.2.2" u 1:2 w l lw 3 lt 2, "freq.plot.3.1" u 1:2 w l lw 3 lt 1, "freq.plot.3.2" u 1:2 w l lw 3 lt 2, "freq.plot.4.1" u 1:2 w l lw 3 lt 1, "freq.plot.4.2" u 1:2 w l lw 3 lt 2, "freq.plot.5.1" u 1:2 w l lw 3 lt 1, "freq.plot.5.3" u 1:2 w l lw 3 lt 2 PHonon/examples/GRID_example/reference_3/matdyn.out0000644000175000017500000001537412341332531020631 0ustar mbamba Program MATDYN v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 xq= 0.0250 0.0000 0.0000 xq= 0.0500 0.0000 0.0000 xq= 0.0750 0.0000 0.0000 xq= 0.1000 0.0000 0.0000 xq= 0.1250 0.0000 0.0000 xq= 0.1500 0.0000 0.0000 xq= 0.1750 0.0000 0.0000 xq= 0.2000 0.0000 0.0000 xq= 0.2250 0.0000 0.0000 xq= 0.2500 0.0000 0.0000 xq= 0.2750 0.0000 0.0000 xq= 0.3000 0.0000 0.0000 xq= 0.3250 0.0000 0.0000 xq= 0.3500 0.0000 0.0000 xq= 0.3750 0.0000 0.0000 xq= 0.4000 0.0000 0.0000 xq= 0.4250 0.0000 0.0000 xq= 0.4500 0.0000 0.0000 xq= 0.4750 0.0000 0.0000 xq= 0.5000 0.0000 0.0000 xq= 0.5250 0.0000 0.0000 xq= 0.5500 0.0000 0.0000 xq= 0.5750 0.0000 0.0000 xq= 0.6000 0.0000 0.0000 xq= 0.6250 0.0000 0.0000 xq= 0.6500 0.0000 0.0000 xq= 0.6750 0.0000 0.0000 xq= 0.7000 0.0000 0.0000 xq= 0.7250 0.0000 0.0000 xq= 0.7500 0.0000 0.0000 xq= 0.7750 0.0000 0.0000 xq= 0.8000 0.0000 0.0000 xq= 0.8250 0.0000 0.0000 xq= 0.8500 0.0000 0.0000 xq= 0.8750 0.0000 0.0000 xq= 0.9000 0.0000 0.0000 xq= 0.9250 0.0000 0.0000 xq= 0.9500 0.0000 0.0000 xq= 0.9750 0.0000 0.0000 xq= 1.0000 0.0000 0.0000 xq= 1.0000 0.0250 0.0000 xq= 1.0000 0.0500 0.0000 xq= 1.0000 0.0750 0.0000 xq= 1.0000 0.1000 0.0000 xq= 1.0000 0.1250 0.0000 xq= 1.0000 0.1500 0.0000 xq= 1.0000 0.1750 0.0000 xq= 1.0000 0.2000 0.0000 xq= 1.0000 0.2250 0.0000 xq= 1.0000 0.2500 0.0000 xq= 1.0000 0.2750 0.0000 xq= 1.0000 0.3000 0.0000 xq= 1.0000 0.3250 0.0000 xq= 1.0000 0.3500 0.0000 xq= 1.0000 0.3750 0.0000 xq= 1.0000 0.4000 0.0000 xq= 1.0000 0.4250 0.0000 xq= 1.0000 0.4500 0.0000 xq= 1.0000 0.4750 0.0000 xq= 1.0000 0.5000 0.0000 xq= 1.0000 0.5250 0.0000 xq= 1.0000 0.5500 0.0000 xq= 1.0000 0.5750 0.0000 xq= 1.0000 0.6000 0.0000 xq= 1.0000 0.6250 0.0000 xq= 1.0000 0.6500 0.0000 xq= 1.0000 0.6750 0.0000 xq= 1.0000 0.7000 0.0000 xq= 1.0000 0.7250 0.0000 xq= 1.0000 0.7500 0.0000 xq= 1.0000 0.7750 0.0000 xq= 1.0000 0.8000 0.0000 xq= 1.0000 0.8250 0.0000 xq= 1.0000 0.8500 0.0000 xq= 1.0000 0.8750 0.0000 xq= 1.0000 0.9000 0.0000 xq= 1.0000 0.9250 0.0000 xq= 1.0000 0.9500 0.0000 xq= 1.0000 0.9750 0.0000 xq= 1.0000 1.0000 0.0000 xq= 0.9750 0.9750 0.0000 xq= 0.9500 0.9500 0.0000 xq= 0.9250 0.9250 0.0000 xq= 0.9000 0.9000 0.0000 xq= 0.8750 0.8750 0.0000 xq= 0.8500 0.8500 0.0000 xq= 0.8250 0.8250 0.0000 xq= 0.8000 0.8000 0.0000 xq= 0.7750 0.7750 0.0000 xq= 0.7500 0.7500 0.0000 xq= 0.7250 0.7250 0.0000 xq= 0.7000 0.7000 0.0000 xq= 0.6750 0.6750 0.0000 xq= 0.6500 0.6500 0.0000 xq= 0.6250 0.6250 0.0000 xq= 0.6000 0.6000 0.0000 xq= 0.5750 0.5750 0.0000 xq= 0.5500 0.5500 0.0000 xq= 0.5250 0.5250 0.0000 xq= 0.5000 0.5000 0.0000 xq= 0.4750 0.4750 0.0000 xq= 0.4500 0.4500 0.0000 xq= 0.4250 0.4250 0.0000 xq= 0.4000 0.4000 0.0000 xq= 0.3750 0.3750 0.0000 xq= 0.3500 0.3500 0.0000 xq= 0.3250 0.3250 0.0000 xq= 0.3000 0.3000 0.0000 xq= 0.2750 0.2750 0.0000 xq= 0.2500 0.2500 0.0000 xq= 0.2250 0.2250 0.0000 xq= 0.2000 0.2000 0.0000 xq= 0.1750 0.1750 0.0000 xq= 0.1500 0.1500 0.0000 xq= 0.1250 0.1250 0.0000 xq= 0.1000 0.1000 0.0000 xq= 0.0750 0.0750 0.0000 xq= 0.0500 0.0500 0.0000 xq= 0.0250 0.0250 0.0000 xq= 0.0125 0.0125 0.0125 xq= 0.0250 0.0250 0.0250 xq= 0.0375 0.0375 0.0375 xq= 0.0500 0.0500 0.0500 xq= 0.0625 0.0625 0.0625 xq= 0.0750 0.0750 0.0750 xq= 0.0875 0.0875 0.0875 xq= 0.1000 0.1000 0.1000 xq= 0.1125 0.1125 0.1125 xq= 0.1250 0.1250 0.1250 xq= 0.1375 0.1375 0.1375 xq= 0.1500 0.1500 0.1500 xq= 0.1625 0.1625 0.1625 xq= 0.1750 0.1750 0.1750 xq= 0.1875 0.1875 0.1875 xq= 0.2000 0.2000 0.2000 xq= 0.2125 0.2125 0.2125 xq= 0.2250 0.2250 0.2250 xq= 0.2375 0.2375 0.2375 xq= 0.2500 0.2500 0.2500 xq= 0.2625 0.2625 0.2625 xq= 0.2750 0.2750 0.2750 xq= 0.2875 0.2875 0.2875 xq= 0.3000 0.3000 0.3000 xq= 0.3125 0.3125 0.3125 xq= 0.3250 0.3250 0.3250 xq= 0.3375 0.3375 0.3375 xq= 0.3500 0.3500 0.3500 xq= 0.3625 0.3625 0.3625 xq= 0.3750 0.3750 0.3750 xq= 0.3875 0.3875 0.3875 xq= 0.4000 0.4000 0.4000 xq= 0.4125 0.4125 0.4125 xq= 0.4250 0.4250 0.4250 xq= 0.4375 0.4375 0.4375 xq= 0.4500 0.4500 0.4500 xq= 0.4625 0.4625 0.4625 xq= 0.4750 0.4750 0.4750 xq= 0.4875 0.4875 0.4875 xq= 0.5000 0.5000 0.5000 MATDYN : 0.13s CPU 0.14s WALL This run was terminated on: 10:15:34 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.dyn8.xml0000644000175000017500000004211612341332531021121 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001 -5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000 -1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 2.894062500000000E+002 Al 2.698000000000000E+001 As 7.492000000000000E+001 6 -5.000000000000000E-001 -1.000000000000000E+000 0.000000000000000E+000 1.858610982266008E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.373276329501289E-001, 0.000000000000000E+000 0.000000000000000E+000,-2.011981338459699E-002 0.000000000000000E+000, 0.000000000000000E+000 0.000000000000000E+000, 2.011981338459699E-002 2.373276329501289E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 -7.575928026017688E-002, 7.575928026017691E-002 -7.575928026017691E-002,-7.575928026017688E-002 -8.425196989887176E-002, 8.425196989887181E-002 1.387778780781446E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 -8.425196989887181E-002,-8.425196989887178E-002 0.000000000000000E+000, 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PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 To be done Compute atoms: 2, PHONON : 0.41s CPU 0.73s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.766E-06 iter # 2 total cpu time : 0.9 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06 iter # 3 total cpu time : 1.1 secs av.it.: 8.1 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-10 iter # 4 total cpu time : 1.2 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-11 iter # 5 total cpu time : 1.3 secs av.it.: 8.2 thresh= 3.913E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.690E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.76s CPU 1.46s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.35s CPU 0.66s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.07s WALL ( 1 calls) phqscf : 0.35s CPU 0.66s WALL ( 1 calls) solve_linter : 0.34s CPU 0.61s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.35s CPU 0.66s WALL ( 1 calls) solve_linter : 0.34s CPU 0.61s WALL ( 1 calls) solve_linter : 0.34s CPU 0.61s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 0.26s CPU 0.31s WALL ( 60 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 60 calls) vpsifft : 0.02s CPU 0.03s WALL ( 48 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.06s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.26s CPU 0.31s WALL ( 60 calls) ch_psi : 0.25s CPU 0.30s WALL ( 549 calls) ch_psi : 0.25s CPU 0.30s WALL ( 549 calls) h_psiq : 0.23s CPU 0.28s WALL ( 549 calls) last : 0.02s CPU 0.02s WALL ( 549 calls) h_psiq : 0.23s CPU 0.28s WALL ( 549 calls) firstfft : 0.10s CPU 0.11s WALL ( 1927 calls) secondfft : 0.10s CPU 0.12s WALL ( 1927 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 549 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 60 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 1194 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.24s CPU 0.28s WALL ( 4814 calls) davcio : 0.00s CPU 0.00s WALL ( 350 calls) write_rec : 0.01s CPU 0.18s WALL ( 6 calls) PHONON : 0.76s CPU 1.46s WALL This run was terminated on: 10:13:56 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.6.40000644000175000017500000002327212341332531020371 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.46s CPU 7.50s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 7.6 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.901E-05 iter # 2 total cpu time : 7.8 secs av.it.: 8.5 thresh= 8.307E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-04 iter # 3 total cpu time : 8.0 secs av.it.: 7.5 thresh= 1.495E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.086E-07 iter # 4 total cpu time : 8.2 secs av.it.: 8.2 thresh= 7.131E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.237E-09 iter # 5 total cpu time : 8.3 secs av.it.: 8.0 thresh= 6.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.993E-11 iter # 6 total cpu time : 8.5 secs av.it.: 8.8 thresh= 8.940E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.549E-11 iter # 7 total cpu time : 8.7 secs av.it.: 8.7 thresh= 3.936E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.26s CPU 8.81s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.09s CPU 0.10s WALL ( 1 calls) phq_init : 0.09s CPU 0.10s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.80s CPU 1.25s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.80s CPU 1.25s WALL ( 1 calls) solve_linter : 0.80s CPU 1.21s WALL ( 1 calls) drhodv : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.80s CPU 1.25s WALL ( 1 calls) solve_linter : 0.80s CPU 1.21s WALL ( 1 calls) solve_linter : 0.80s CPU 1.21s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 140 calls) cgsolve : 0.62s CPU 0.73s WALL ( 140 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) vpsifft : 0.06s CPU 0.07s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.11s WALL ( 7 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.62s CPU 0.73s WALL ( 140 calls) ch_psi : 0.59s CPU 0.70s WALL ( 1285 calls) ch_psi : 0.59s CPU 0.70s WALL ( 1285 calls) h_psiq : 0.55s CPU 0.65s WALL ( 1285 calls) last : 0.03s CPU 0.05s WALL ( 1285 calls) h_psiq : 0.55s CPU 0.65s WALL ( 1285 calls) firstfft : 0.22s CPU 0.27s WALL ( 4605 calls) secondfft : 0.25s CPU 0.28s WALL ( 4605 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1285 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 2730 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.56s CPU 0.64s WALL ( 11450 calls) davcio : 0.00s CPU 0.01s WALL ( 790 calls) write_rec : 0.01s CPU 0.22s WALL ( 8 calls) PHONON : 1.26s CPU 8.81s WALL This run was terminated on: 10:14:43 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.1.40000644000175000017500000000327212341332531020734 0ustar mbamba 0.0000 -0.0000 0.0250 4.8357 0.0500 9.6591 0.0750 14.4579 0.1000 19.2199 0.1250 23.9329 0.1500 28.5847 0.1750 33.1631 0.2000 37.6562 0.2250 42.0516 0.2500 46.3375 0.2750 50.5012 0.3000 54.5314 0.3250 58.4159 0.3500 62.1426 0.3750 65.6999 0.4000 69.0766 0.4250 72.2618 0.4500 75.2454 0.4750 78.0184 0.5000 80.5729 0.5250 82.9028 0.5500 85.0041 0.5750 86.8752 0.6000 88.5173 0.6250 89.9348 0.6500 91.1354 0.6750 92.1300 0.7000 92.9329 0.7250 93.5611 0.7500 94.0340 0.7750 94.3726 0.8000 94.5989 0.8250 94.7352 0.8500 94.8028 0.8750 94.8221 0.9000 94.8112 0.9250 94.7857 0.9500 94.7583 0.9750 94.7380 1.0000 94.7307 1.0000 348.3080 0.9750 348.2886 0.9500 348.2321 0.9250 348.1445 0.9000 348.0351 0.8750 347.9168 0.8500 347.8049 0.8250 347.7175 0.8000 347.6735 0.7750 347.6929 0.7500 347.7953 0.7250 347.9988 0.7000 348.3197 0.6750 348.7709 0.6500 349.3615 0.6250 350.0964 0.6000 350.9756 0.5750 351.9943 0.5500 353.1429 0.5250 354.4077 0.5000 355.7711 0.4750 357.2128 0.4500 358.7104 0.4250 360.2402 0.4000 361.7784 0.3750 363.3018 0.3500 364.7888 0.3250 366.2195 0.3000 367.5768 0.2750 368.8463 0.2500 370.0168 0.2250 371.0798 0.2000 372.0299 0.1750 372.8641 0.1500 373.5815 0.1250 374.1829 0.1000 374.6700 0.0750 375.0453 0.0500 375.3113 0.0250 375.4699 0.0000 375.5226 PHonon/examples/GRID_example/reference_3/output.8.10000644000175000017500000002272412341332531020371 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU 0.89s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.988E-05 iter # 2 total cpu time : 1.0 secs av.it.: 9.3 thresh= 8.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.443E-05 iter # 3 total cpu time : 1.1 secs av.it.: 8.3 thresh= 8.627E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.841E-10 iter # 4 total cpu time : 1.2 secs av.it.: 9.0 thresh= 2.800E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.006E-11 iter # 5 total cpu time : 1.3 secs av.it.: 8.3 thresh= 8.948E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.808E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.69s CPU 1.43s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.04s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.28s CPU 0.50s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.28s CPU 0.50s WALL ( 1 calls) solve_linter : 0.27s CPU 0.46s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.28s CPU 0.50s WALL ( 1 calls) solve_linter : 0.27s CPU 0.46s WALL ( 1 calls) solve_linter : 0.27s CPU 0.46s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.20s CPU 0.23s WALL ( 40 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) vpsifft : 0.02s CPU 0.02s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.06s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.20s CPU 0.23s WALL ( 40 calls) ch_psi : 0.20s CPU 0.22s WALL ( 370 calls) ch_psi : 0.20s CPU 0.22s WALL ( 370 calls) h_psiq : 0.19s CPU 0.20s WALL ( 370 calls) last : 0.01s CPU 0.01s WALL ( 370 calls) h_psiq : 0.19s CPU 0.20s WALL ( 370 calls) firstfft : 0.09s CPU 0.08s WALL ( 1358 calls) secondfft : 0.08s CPU 0.09s WALL ( 1358 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 370 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 804 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.20s CPU 0.20s WALL ( 3356 calls) davcio : 0.00s CPU 0.00s WALL ( 242 calls) write_rec : 0.01s CPU 0.14s WALL ( 6 calls) PHONON : 0.69s CPU 1.43s WALL This run was terminated on: 10:15: 6 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.4.30000644000175000017500000002276212341332531020371 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU 0.79s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.766E-06 iter # 2 total cpu time : 1.0 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06 iter # 3 total cpu time : 1.1 secs av.it.: 8.2 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-10 iter # 4 total cpu time : 1.2 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-11 iter # 5 total cpu time : 1.4 secs av.it.: 8.2 thresh= 3.911E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.669E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.81s CPU 1.49s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.40s CPU 0.63s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.40s CPU 0.63s WALL ( 1 calls) solve_linter : 0.39s CPU 0.59s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.40s CPU 0.63s WALL ( 1 calls) solve_linter : 0.39s CPU 0.59s WALL ( 1 calls) solve_linter : 0.39s CPU 0.59s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 0.29s CPU 0.32s WALL ( 60 calls) incdrhoscf : 0.04s CPU 0.03s WALL ( 60 calls) vpsifft : 0.02s CPU 0.03s WALL ( 48 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.06s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.29s CPU 0.32s WALL ( 60 calls) ch_psi : 0.28s CPU 0.31s WALL ( 546 calls) ch_psi : 0.28s CPU 0.31s WALL ( 546 calls) h_psiq : 0.26s CPU 0.28s WALL ( 546 calls) last : 0.02s CPU 0.02s WALL ( 546 calls) h_psiq : 0.26s CPU 0.28s WALL ( 546 calls) firstfft : 0.11s CPU 0.12s WALL ( 1926 calls) secondfft : 0.11s CPU 0.12s WALL ( 1926 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 546 calls) incdrhoscf : 0.04s CPU 0.03s WALL ( 60 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1188 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.26s CPU 0.28s WALL ( 4812 calls) davcio : 0.00s CPU 0.00s WALL ( 350 calls) write_rec : 0.01s CPU 0.15s WALL ( 6 calls) PHONON : 0.81s CPU 1.49s WALL This run was terminated on: 10:13:47 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.5.20000644000175000017500000002327212341332531020366 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.43s CPU 0.90s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.250E-05 iter # 2 total cpu time : 1.2 secs av.it.: 8.8 thresh= 5.700E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.419E-05 iter # 3 total cpu time : 1.4 secs av.it.: 7.8 thresh= 8.012E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-07 iter # 4 total cpu time : 1.6 secs av.it.: 8.3 thresh= 5.148E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.876E-09 iter # 5 total cpu time : 1.8 secs av.it.: 8.5 thresh= 6.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-10 iter # 6 total cpu time : 1.9 secs av.it.: 8.7 thresh= 1.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.660E-11 iter # 7 total cpu time : 2.1 secs av.it.: 8.7 thresh= 4.074E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.546E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.31s CPU 2.27s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.87s CPU 1.31s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.87s CPU 1.31s WALL ( 1 calls) solve_linter : 0.87s CPU 1.26s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.87s CPU 1.31s WALL ( 1 calls) solve_linter : 0.87s CPU 1.26s WALL ( 1 calls) solve_linter : 0.87s CPU 1.26s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 140 calls) cgsolve : 0.67s CPU 0.78s WALL ( 140 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) vpsifft : 0.07s CPU 0.07s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.10s WALL ( 7 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.67s CPU 0.78s WALL ( 140 calls) ch_psi : 0.64s CPU 0.76s WALL ( 1307 calls) ch_psi : 0.64s CPU 0.76s WALL ( 1307 calls) h_psiq : 0.59s CPU 0.70s WALL ( 1307 calls) last : 0.04s CPU 0.05s WALL ( 1307 calls) h_psiq : 0.59s CPU 0.70s WALL ( 1307 calls) firstfft : 0.26s CPU 0.29s WALL ( 4706 calls) secondfft : 0.26s CPU 0.30s WALL ( 4706 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 1307 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 2774 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.62s CPU 0.69s WALL ( 11652 calls) davcio : 0.00s CPU 0.01s WALL ( 790 calls) write_rec : 0.01s CPU 0.22s WALL ( 8 calls) PHONON : 1.31s CPU 2.27s WALL This run was terminated on: 10:14: 2 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.4.20000644000175000017500000000327212341332531020735 0ustar mbamba 2.0000 94.7307 2.0354 94.7468 2.0707 94.7932 2.1061 94.8640 2.1414 94.9498 2.1768 95.0380 2.2121 95.1136 2.2475 95.1593 2.2828 95.1561 2.3182 95.0839 2.3536 94.9217 2.3889 94.6480 2.4243 94.2403 2.4596 93.6768 2.4950 92.9356 2.5303 91.9955 2.5657 90.8370 2.6010 89.4424 2.6364 87.7967 2.6718 85.8881 2.7071 83.7086 2.7425 81.2544 2.7778 78.5262 2.8132 75.5290 2.8485 72.2720 2.8839 68.7683 2.9192 65.0345 2.9546 61.0900 2.9899 56.9560 3.0253 52.6553 3.0607 48.2108 3.0960 43.6454 3.1314 38.9806 3.1667 34.2366 3.2021 29.4311 3.2374 24.5797 3.2728 19.6952 3.3081 14.7878 3.3435 9.8653 3.3789 4.9333 3.4142 0.0000 3.4142 375.5226 3.3789 375.4545 3.3435 375.2512 3.3081 374.9160 3.2728 374.4543 3.2374 373.8734 3.2021 373.1819 3.1667 372.3902 3.1314 371.5091 3.0960 370.5506 3.0607 369.5265 3.0253 368.4491 2.9899 367.3301 2.9546 366.1812 2.9192 365.0131 2.8839 363.8364 2.8485 362.6606 2.8132 361.4948 2.7778 360.3474 2.7425 359.2260 2.7071 358.1380 2.6718 357.0898 2.6364 356.0876 2.6010 355.1368 2.5657 354.2424 2.5303 353.4086 2.4950 352.6390 2.4596 351.9362 2.4243 351.3021 2.3889 350.7372 2.3536 350.2413 2.3182 349.8127 2.2828 349.4487 2.2475 349.1456 2.2121 348.8986 2.1768 348.7025 2.1414 348.5518 2.1061 348.4411 2.0707 348.3659 2.0354 348.3223 2.0000 348.3080 PHonon/examples/GRID_example/reference_3/alas.ph.out0000644000175000017500000013076412341332531020664 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.23s CPU 0.64s WALL Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.164764 [THz] = 5.495924 [cm-1] freq ( 2) = 0.164764 [THz] = 5.495924 [cm-1] freq ( 3) = 0.164764 [THz] = 5.495924 [cm-1] freq ( 4) = 11.258797 [THz] = 375.553058 [cm-1] freq ( 5) = 11.258797 [THz] = 375.553058 [cm-1] freq ( 6) = 11.258797 [THz] = 375.553058 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Done PHONON : 0.42s CPU 0.95s WALL Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 1.761297 [THz] = 58.750539 [cm-1] freq ( 2) = 1.761297 [THz] = 58.750539 [cm-1] freq ( 3) = 4.534047 [THz] = 151.239519 [cm-1] freq ( 4) = 11.004836 [THz] = 367.081815 [cm-1] freq ( 5) = 11.004836 [THz] = 367.081815 [cm-1] freq ( 6) = 12.136555 [THz] = 404.831896 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 58.8 [cm-1] --> E L_3 freq ( 3 - 3) = 151.2 [cm-1] --> A_1 L_1 freq ( 4 - 5) = 367.1 [cm-1] --> E L_3 freq ( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -E L_3 Done PHONON : 0.58s CPU 1.22s WALL Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 2.016756 [THz] = 67.271731 [cm-1] freq ( 2) = 2.016756 [THz] = 67.271731 [cm-1] freq ( 3) = 6.494388 [THz] = 216.629472 [cm-1] freq ( 4) = 10.940885 [THz] = 364.948628 [cm-1] freq ( 5) = 10.940885 [THz] = 364.948628 [cm-1] freq ( 6) = 11.551673 [THz] = 385.322341 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 67.3 [cm-1] --> E L_3 freq ( 3 - 3) = 216.6 [cm-1] --> A_1 L_1 freq ( 4 - 5) = 364.9 [cm-1] --> E L_3 freq ( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_2 D_4 S_4 Done PHONON : 0.79s CPU 1.56s WALL Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 -0.500000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.421159 [THz] = 80.761171 [cm-1] freq ( 2) = 2.421159 [THz] = 80.761171 [cm-1] freq ( 3) = 4.606488 [THz] = 153.655894 [cm-1] freq ( 4) = 10.666707 [THz] = 355.803050 [cm-1] freq ( 5) = 10.666707 [THz] = 355.803050 [cm-1] freq ( 6) = 12.371386 [THz] = 412.665024 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 80.8 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 80.8 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 freq ( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3 freq ( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 freq ( 6 - 6) = 412.7 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 1.01s CPU 1.89s WALL Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 -0.750000000 -0.750000000 -0.250000000 8 -0.750000000 0.750000000 0.250000000 9 -0.250000000 0.750000000 0.750000000 10 0.250000000 0.750000000 -0.750000000 11 -0.250000000 -0.750000000 -0.750000000 12 0.750000000 -0.750000000 0.250000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 0.750000000 0.750000000 0.250000000 8 0.750000000 -0.750000000 -0.250000000 9 0.250000000 -0.750000000 -0.750000000 10 -0.250000000 -0.750000000 0.750000000 11 0.250000000 0.750000000 0.750000000 12 -0.750000000 0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 2.621013 [THz] = 87.427574 [cm-1] freq ( 2) = 3.804601 [THz] = 126.907824 [cm-1] freq ( 3) = 5.902910 [THz] = 196.899873 [cm-1] freq ( 4) = 10.569002 [THz] = 352.543972 [cm-1] freq ( 5) = 10.588660 [THz] = 353.199692 [cm-1] freq ( 6) = 11.478108 [THz] = 382.868470 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 87.4 [cm-1] --> A'' freq ( 2 - 2) = 126.9 [cm-1] --> A' freq ( 3 - 3) = 196.9 [cm-1] --> A' freq ( 4 - 4) = 352.5 [cm-1] --> A'' freq ( 5 - 5) = 353.2 [cm-1] --> A' freq ( 6 - 6) = 382.9 [cm-1] --> A' Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 1.24s CPU 2.27s WALL Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 -0.500000000 0.000000000 0.500000000 5 0.500000000 0.000000000 -0.500000000 6 0.500000000 0.500000000 0.000000000 7 -0.500000000 -0.500000000 0.000000000 8 -0.500000000 0.500000000 0.000000000 9 0.000000000 0.500000000 0.500000000 10 0.000000000 0.500000000 -0.500000000 11 0.000000000 -0.500000000 -0.500000000 12 0.500000000 -0.500000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 2.515010 [THz] = 83.891700 [cm-1] freq ( 2) = 3.827065 [THz] = 127.657144 [cm-1] freq ( 3) = 5.424680 [THz] = 180.947837 [cm-1] freq ( 4) = 10.719566 [THz] = 357.566239 [cm-1] freq ( 5) = 10.737642 [THz] = 358.169194 [cm-1] freq ( 6) = 11.303114 [THz] = 377.031286 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 83.9 [cm-1] --> A'' freq ( 2 - 2) = 127.7 [cm-1] --> A' freq ( 3 - 3) = 180.9 [cm-1] --> A' freq ( 4 - 4) = 357.6 [cm-1] --> A' freq ( 5 - 5) = 358.2 [cm-1] --> A'' freq ( 6 - 6) = 377.0 [cm-1] --> A' Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Done Representation 2 1 modes -B_2 X_3 W_2 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 1.42s CPU 2.58s WALL Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.844755 [THz] = 94.890829 [cm-1] freq ( 2) = 2.844755 [THz] = 94.890829 [cm-1] freq ( 3) = 6.564972 [THz] = 218.983879 [cm-1] freq ( 4) = 10.442991 [THz] = 348.340686 [cm-1] freq ( 5) = 10.442991 [THz] = 348.340686 [cm-1] freq ( 6) = 12.206782 [THz] = 407.174420 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 freq ( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 freq ( 6 - 6) = 407.2 [cm-1] --> B_2 X_3 W_2 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Done Representation 2 1 modes -B W_3 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -E W_4 Done Representation 5 1 modes -E W_4 Done Representation 6 1 modes -E* W_2 Done PHONON : 1.60s CPU 2.97s WALL Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.747075 [THz] = 124.988973 [cm-1] freq ( 2) = 4.016806 [THz] = 133.986232 [cm-1] freq ( 3) = 5.965879 [THz] = 199.000298 [cm-1] freq ( 4) = 10.537214 [THz] = 351.483630 [cm-1] freq ( 5) = 10.644697 [THz] = 355.068873 [cm-1] freq ( 6) = 10.758855 [THz] = 358.876776 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: freq ( 1 - 1) = 125.0 [cm-1] --> B W_3 freq ( 2 - 2) = 134.0 [cm-1] --> E W_4 freq ( 3 - 3) = 199.0 [cm-1] --> A W_1 freq ( 4 - 4) = 351.5 [cm-1] --> B W_3 freq ( 5 - 5) = 355.1 [cm-1] --> E* W_2 freq ( 6 - 6) = 358.9 [cm-1] --> E W_4 PHONON : 1.61s CPU 3.09s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.23s WALL ( 8 calls) init_vloc : 0.03s CPU 0.03s WALL ( 8 calls) init_us_1 : 0.13s CPU 0.13s WALL ( 8 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 8 calls) dynmatrix : 0.12s CPU 0.22s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 1.61s CPU 3.09s WALL This run was terminated on: 10:15:31 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.ph.in00000644000175000017500000000030312341332531020524 0ustar mbambaphonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 only_init=.true., lqdir=.true., outdir='/u/cm/dalcorso/tmp/', fildyn='alas.dyn.xml', / PHonon/examples/GRID_example/reference_3/alas.freq.gp0000644000175000017500000002721212341332531021002 0ustar mbamba 0.000000 -0.0000 -0.0000 -0.0000 375.5226 375.5226 410.5592 0.025000 4.8357 4.8357 8.8147 375.4699 375.4699 410.5861 0.050000 9.6591 9.6591 17.6080 375.3113 375.3113 410.6658 0.075000 14.4579 14.4579 26.3554 375.0453 375.0453 410.7949 0.100000 19.2199 19.2199 35.0355 374.6700 374.6700 410.9679 0.125000 23.9329 23.9329 43.6281 374.1829 374.1829 411.1776 0.150000 28.5847 28.5847 52.1145 373.5815 373.5815 411.4153 0.175000 33.1632 33.1632 60.4778 372.8641 372.8641 411.6710 0.200000 37.6562 37.6562 68.7031 372.0299 372.0299 411.9342 0.225000 42.0517 42.0517 76.7775 371.0798 371.0798 412.1940 0.250000 46.3375 46.3375 84.6900 370.0168 370.0168 412.4400 0.275000 50.5012 50.5012 92.4316 368.8463 368.8463 412.6623 0.300000 54.5315 54.5315 99.9948 367.5768 367.5768 412.8519 0.325000 58.4159 58.4159 107.3737 366.2195 366.2195 413.0013 0.350000 62.1426 62.1426 114.5636 364.7888 364.7888 413.1046 0.375000 65.7000 65.7000 121.5605 363.3018 363.3018 413.1575 0.400000 69.0766 69.0766 128.3614 361.7784 361.7784 413.1577 0.425000 72.2618 72.2618 134.9635 360.2402 360.2402 413.1044 0.450000 75.2454 75.2454 141.3641 358.7104 358.7104 412.9985 0.475000 78.0184 78.0184 147.5607 357.2128 357.2128 412.8424 0.500000 80.5729 80.5729 153.5501 355.7711 355.7711 412.6397 0.525000 82.9028 82.9028 159.3288 354.4077 354.4077 412.3950 0.550000 85.0041 85.0041 164.8926 353.1429 353.1429 412.1135 0.575000 86.8752 86.8752 170.2366 351.9943 351.9943 411.8009 0.600000 88.5173 88.5173 175.3549 350.9756 350.9756 411.4634 0.625000 89.9348 89.9348 180.2410 350.0964 350.0964 411.1070 0.650000 91.1354 91.1354 184.8870 349.3615 349.3615 410.7377 0.675000 92.1300 92.1300 189.2846 348.7709 348.7709 410.3614 0.700000 92.9329 92.9329 193.4240 348.3197 348.3197 409.9838 0.725000 93.5611 93.5611 197.2951 347.9988 347.9988 409.6102 0.750000 94.0340 94.0340 200.8868 347.7953 347.7953 409.2460 0.775000 94.3726 94.3726 204.1874 347.6929 347.6929 408.8963 0.800000 94.5989 94.5989 207.1847 347.6735 347.6735 408.5661 0.825000 94.7351 94.7351 209.8667 347.7175 347.7175 408.2602 0.850000 94.8028 94.8028 212.2211 347.8049 347.8049 407.9833 0.875000 94.8221 94.8221 214.2363 347.9168 347.9168 407.7400 0.900000 94.8112 94.8112 215.9017 348.0351 348.0351 407.5344 0.925000 94.7857 94.7857 217.2078 348.1445 348.1445 407.3702 0.950000 94.7583 94.7583 218.1466 348.2321 348.2321 407.2505 0.975000 94.7380 94.7380 218.7123 348.2886 348.2886 407.1777 1.000000 94.7307 94.7307 218.9013 348.3080 348.3080 407.1533 1.025000 94.8855 94.9722 218.8046 348.2830 348.3306 406.9487 1.050000 95.3476 95.6899 218.5160 348.2094 348.3976 406.3373 1.075000 96.1101 96.8639 218.0389 348.0920 348.5065 405.3267 1.100000 97.1614 98.4624 217.3796 347.9386 348.6536 403.9291 1.125000 98.4854 100.4431 216.5467 347.7601 348.8338 402.1622 1.150000 100.0609 102.7556 215.5513 347.5705 349.0411 400.0487 1.175000 101.8618 105.3426 214.4071 347.3866 349.2688 397.6164 1.200000 103.8570 108.1421 213.1307 347.2283 349.5101 394.8987 1.225000 106.0101 111.0885 211.7421 347.1180 349.7581 391.9340 1.250000 108.2797 114.1138 210.2645 347.0803 350.0060 388.7655 1.275000 110.6184 117.1481 208.7255 347.1420 350.2478 385.4411 1.300000 112.9739 120.1208 207.1573 347.3311 350.4777 382.0128 1.325000 115.2883 122.9613 205.5975 347.6764 350.6909 378.5353 1.350000 117.4984 125.6000 204.0891 348.2058 350.8833 375.0659 1.375000 119.5373 127.9698 202.6801 348.9454 351.0513 371.6625 1.400000 121.3355 130.0079 201.4229 349.9162 351.1923 368.3843 1.425000 122.8246 131.6582 200.3711 351.1287 351.3040 365.2928 1.450000 123.9414 132.8733 199.5755 351.3848 352.5671 362.4651 1.475000 124.6345 133.6173 199.0789 351.4338 354.1125 360.0666 1.500000 124.8695 133.8679 198.9100 351.4502 355.0447 358.8469 1.525000 124.6345 133.6173 199.0789 351.4338 354.1125 360.0666 1.550000 123.9414 132.8733 199.5755 351.3848 352.5671 362.4651 1.575000 122.8246 131.6582 200.3711 351.1287 351.3040 365.2928 1.600000 121.3355 130.0079 201.4229 349.9162 351.1923 368.3843 1.625000 119.5373 127.9698 202.6801 348.9454 351.0513 371.6625 1.650000 117.4984 125.6000 204.0891 348.2058 350.8833 375.0659 1.675000 115.2883 122.9613 205.5975 347.6764 350.6909 378.5353 1.700000 112.9739 120.1208 207.1573 347.3311 350.4777 382.0128 1.725000 110.6184 117.1481 208.7255 347.1420 350.2478 385.4411 1.750000 108.2797 114.1138 210.2645 347.0803 350.0060 388.7655 1.775000 106.0101 111.0885 211.7421 347.1180 349.7581 391.9340 1.800000 103.8570 108.1421 213.1307 347.2283 349.5101 394.8987 1.825000 101.8618 105.3426 214.4071 347.3866 349.2688 397.6164 1.850000 100.0609 102.7556 215.5513 347.5705 349.0411 400.0487 1.875000 98.4854 100.4431 216.5467 347.7601 348.8338 402.1622 1.900000 97.1614 98.4624 217.3796 347.9386 348.6536 403.9291 1.925000 96.1101 96.8639 218.0389 348.0920 348.5065 405.3267 1.950000 95.3476 95.6899 218.5160 348.2094 348.3976 406.3373 1.975000 94.8855 94.9722 218.8046 348.2830 348.3306 406.9487 2.000000 94.7307 94.7307 218.9013 348.3080 348.3080 407.1533 2.035355 94.7468 95.5020 218.7084 348.2885 348.3223 406.7455 2.070711 94.7932 97.7417 218.1375 348.2262 348.3659 405.5435 2.106066 94.8640 101.2431 217.2107 348.1105 348.4411 403.6110 2.141421 94.9498 105.7098 215.9646 347.9259 348.5518 401.0513 2.176777 95.0380 110.8027 214.4485 347.6548 348.7025 398.0032 2.212132 95.1136 116.1771 212.7233 347.2819 348.8986 394.6336 2.247487 95.1593 121.5062 210.8588 346.7998 349.1456 391.1276 2.282843 95.1561 126.4950 208.9298 346.2167 349.4487 387.6741 2.318198 95.0839 130.8904 207.0086 345.5646 349.8127 384.4485 2.353553 94.9217 134.4930 205.1526 344.9062 350.2413 381.5941 2.388909 94.6480 137.1717 203.3892 344.3374 350.7372 379.2077 2.424264 94.2403 138.8758 201.7017 343.9788 351.3021 377.3342 2.459619 93.6768 139.6363 200.0252 343.9589 351.9362 375.9717 2.494975 92.9356 139.5495 198.2589 344.3920 352.6390 375.0846 2.530330 91.9955 138.7462 196.2893 345.3590 353.4086 374.6184 2.565685 90.8370 137.3576 194.0154 346.8950 354.2424 374.5133 2.601041 89.4424 135.4905 191.3639 348.9827 355.1368 374.7159 2.636396 87.7967 133.2147 188.2933 351.5502 356.0876 375.1913 2.671751 85.8881 130.5626 184.7890 354.4667 357.0898 375.9379 2.707107 83.7086 127.5368 180.8539 357.5370 358.1380 377.0035 2.742462 81.2544 124.1205 176.4984 359.2260 360.5027 378.4949 2.777817 78.5262 120.2887 171.7325 360.3474 363.0825 380.5460 2.813173 75.5290 116.0178 166.5594 361.4948 365.0786 383.2184 2.848528 72.2719 111.2924 160.9726 362.6606 366.4730 386.4113 2.883883 68.7682 106.1097 154.9541 363.8364 367.3934 389.8984 2.919239 65.0345 100.4814 148.4756 365.0131 368.0067 393.4367 2.954594 61.0899 94.4336 141.5013 366.1812 368.4567 396.8281 2.989949 56.9560 88.0057 133.9916 367.3301 368.8513 399.9310 3.025305 52.6553 81.2478 125.9080 368.4491 369.2654 402.6538 3.060660 48.2108 74.2176 117.2177 369.5265 369.7466 404.9463 3.096016 43.6453 66.9767 107.8984 370.3179 370.5506 406.7933 3.131371 38.9806 59.5866 97.9417 370.9805 371.5091 408.2085 3.166726 34.2365 52.1056 87.3560 371.7171 372.3902 409.2289 3.202082 29.4311 44.5837 76.1676 372.4952 373.1819 409.9092 3.237437 24.5797 37.0616 64.4211 373.2720 373.8734 410.3156 3.272792 19.6952 29.5677 52.1787 373.9989 374.4543 410.5193 3.308148 14.7877 22.1173 39.5186 374.6269 374.9160 410.5901 3.343503 9.8653 14.7128 26.5325 375.1118 375.2512 410.5906 3.378858 4.9333 7.3460 13.3225 375.4179 375.4545 410.5697 3.414214 -0.0000 -0.0000 -0.0000 375.5226 375.5226 410.5592 3.435864 3.4545 3.4545 8.5477 375.4924 375.4924 410.5581 3.457515 6.9013 6.9013 17.0775 375.4020 375.4020 410.5543 3.479165 10.3365 10.3365 25.5733 375.2522 375.2522 410.5461 3.500816 13.7515 13.7515 34.0174 375.0442 375.0442 410.5305 3.522467 17.1391 17.1391 42.3933 374.7799 374.7799 410.5038 3.544117 20.4917 20.4917 50.6850 374.4614 374.4614 410.4612 3.565768 23.8014 23.8014 58.8773 374.0919 374.0919 410.3971 3.587419 27.0596 27.0596 66.9557 373.6748 373.6748 410.3055 3.609069 30.2571 30.2571 74.9066 373.2143 373.2143 410.1798 3.630720 33.3843 33.3843 82.7175 372.7152 372.7152 410.0132 3.652371 36.4311 36.4311 90.3769 372.1831 372.1831 409.7989 3.674021 39.3870 39.3870 97.8744 371.6240 371.6240 409.5301 3.695672 42.2413 42.2413 105.2008 371.0446 371.0446 409.2004 3.717322 44.9831 44.9831 112.3479 370.4521 370.4521 408.8041 3.738973 47.6014 47.6014 119.3086 369.8539 369.8539 408.3359 3.760624 50.0857 50.0857 126.0769 369.2579 369.2579 407.7916 3.782274 52.4257 52.4257 132.6477 368.6720 368.6720 407.1678 3.803925 54.6120 54.6120 139.0164 368.1039 368.1039 406.4626 3.825576 56.6362 56.6362 145.1793 367.5613 367.5613 405.6750 3.847226 58.4910 58.4910 151.1330 367.0510 367.0510 404.8058 3.868877 60.1708 60.1708 156.8742 366.5794 366.5794 403.8570 3.890528 61.6717 61.6717 162.3997 366.1518 366.1518 402.8324 3.912178 62.9921 62.9921 167.7058 365.7725 365.7725 401.7377 3.933829 64.1326 64.1326 172.7886 365.4445 365.4445 400.5799 3.955479 65.0961 65.0961 177.6432 365.1695 365.1695 399.3683 3.977130 65.8885 65.8885 182.2639 364.9475 364.9475 398.1138 3.998781 66.5181 66.5181 186.6436 364.7772 364.7772 396.8290 4.020431 66.9958 66.9958 190.7742 364.6560 364.6560 395.5285 4.042082 67.3351 67.3351 194.6462 364.5797 364.5797 394.2284 4.063733 67.5517 67.5517 198.2487 364.5432 364.5432 392.9463 4.085383 67.6633 67.6633 201.5696 364.5405 364.5405 391.7010 4.107034 67.6888 67.6888 204.5955 364.5646 364.5646 390.5124 4.128685 67.6481 67.6481 207.3124 364.6085 364.6085 389.4005 4.150335 67.5613 67.5613 209.7058 364.6647 364.6647 388.3856 4.171986 67.4482 67.4482 211.7613 364.7264 364.7264 387.4874 4.193636 67.3271 67.3271 213.4652 364.7869 364.7869 386.7239 4.215287 67.2143 67.2143 214.8049 364.8404 364.8404 386.1116 4.236938 67.1233 67.1233 215.7699 364.8822 364.8822 385.6639 4.258588 67.0646 67.0646 216.3523 364.9087 364.9087 385.3911 4.280239 67.0443 67.0443 216.5470 364.9178 364.9178 385.2994 PHonon/examples/GRID_example/reference_3/output.4.10000644000175000017500000002357612341332531020373 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 2, PHONON : 0.40s CPU 0.77s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.919E-03 iter # 2 total cpu time : 1.0 secs av.it.: 8.0 thresh= 4.381E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.597E-02 iter # 3 total cpu time : 1.1 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.110E-06 iter # 4 total cpu time : 1.2 secs av.it.: 8.3 thresh= 1.453E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.546E-08 iter # 5 total cpu time : 1.4 secs av.it.: 8.8 thresh= 1.596E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.575E-11 iter # 6 total cpu time : 1.5 secs av.it.: 8.3 thresh= 8.703E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.152E-10 iter # 7 total cpu time : 1.6 secs av.it.: 7.0 thresh= 1.074E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.001E-11 iter # 8 total cpu time : 1.7 secs av.it.: 7.3 thresh= 5.478E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.509E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.99s CPU 1.82s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.59s CPU 1.00s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.59s CPU 1.00s WALL ( 1 calls) solve_linter : 0.58s CPU 0.96s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.59s CPU 1.00s WALL ( 1 calls) solve_linter : 0.58s CPU 0.96s WALL ( 1 calls) solve_linter : 0.58s CPU 0.96s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 96 calls) cgsolve : 0.44s CPU 0.50s WALL ( 96 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 96 calls) vpsifft : 0.04s CPU 0.05s WALL ( 84 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.11s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.44s CPU 0.50s WALL ( 96 calls) ch_psi : 0.43s CPU 0.49s WALL ( 864 calls) ch_psi : 0.43s CPU 0.49s WALL ( 864 calls) h_psiq : 0.39s CPU 0.45s WALL ( 864 calls) last : 0.04s CPU 0.03s WALL ( 864 calls) h_psiq : 0.39s CPU 0.45s WALL ( 864 calls) firstfft : 0.17s CPU 0.19s WALL ( 3059 calls) secondfft : 0.17s CPU 0.20s WALL ( 3059 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 864 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 96 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 1824 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.41s CPU 0.45s WALL ( 7654 calls) davcio : 0.00s CPU 0.01s WALL ( 566 calls) write_rec : 0.01s CPU 0.24s WALL ( 9 calls) PHONON : 0.99s CPU 1.82s WALL This run was terminated on: 10:13:39 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.5.10000644000175000017500000002327212341332531020365 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.44s CPU 0.93s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04 iter # 2 total cpu time : 1.2 secs av.it.: 8.7 thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.313E-04 iter # 3 total cpu time : 1.4 secs av.it.: 7.8 thresh= 1.521E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-06 iter # 4 total cpu time : 1.6 secs av.it.: 8.4 thresh= 1.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.530E-09 iter # 5 total cpu time : 1.8 secs av.it.: 8.7 thresh= 8.677E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.059E-10 iter # 6 total cpu time : 2.0 secs av.it.: 8.6 thresh= 2.461E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.913E-12 iter # 7 total cpu time : 2.2 secs av.it.: 8.5 thresh= 3.149E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.203E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 1.31s CPU 2.34s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.86s CPU 1.33s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.09s WALL ( 1 calls) phqscf : 0.86s CPU 1.33s WALL ( 1 calls) solve_linter : 0.85s CPU 1.28s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.86s CPU 1.33s WALL ( 1 calls) solve_linter : 0.85s CPU 1.28s WALL ( 1 calls) solve_linter : 0.85s CPU 1.28s WALL ( 1 calls) dvqpsi_us : 0.02s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 140 calls) cgsolve : 0.67s CPU 0.78s WALL ( 140 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) vpsifft : 0.06s CPU 0.07s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.01s CPU 0.11s WALL ( 7 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls) dvqpsi_us : 0.02s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.67s CPU 0.78s WALL ( 140 calls) ch_psi : 0.65s CPU 0.75s WALL ( 1320 calls) ch_psi : 0.65s CPU 0.75s WALL ( 1320 calls) h_psiq : 0.61s CPU 0.70s WALL ( 1320 calls) last : 0.04s CPU 0.05s WALL ( 1320 calls) h_psiq : 0.61s CPU 0.70s WALL ( 1320 calls) firstfft : 0.26s CPU 0.29s WALL ( 4763 calls) secondfft : 0.26s CPU 0.31s WALL ( 4763 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1320 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) General routines calbec : 0.05s CPU 0.04s WALL ( 2800 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.64s CPU 0.69s WALL ( 11766 calls) davcio : 0.00s CPU 0.01s WALL ( 790 calls) write_rec : 0.01s CPU 0.23s WALL ( 8 calls) PHONON : 1.31s CPU 2.34s WALL This run was terminated on: 10:14: 0 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.444.fc.xml0000644000175000017500000025635212341332531021152 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001 -5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000 -1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 2.894062500000000E+002 Al 2.698000000000000E+001 As 7.492000000000000E+001 6 1.374419942227950E+001 4.440892098500626E-015 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0.000000000000000E+000 1.155167318698521E+001 3.853223414641474E+002 -5.749673431509725E-001, 0.000000000000000E+000 5.749673431509743E-001,-0.000000000000000E+000 -5.749673431509744E-001, 0.000000000000000E+000 -5.240121795572875E-002, 0.000000000000000E+000 5.240121795572831E-002,-0.000000000000000E+000 -5.240121795572814E-002, 0.000000000000000E+000 PHonon/examples/GRID_example/reference_3/freq.plot.3.10000644000175000017500000000245312341332531020733 0ustar mbamba 1.5000 124.8695 1.5250 124.6345 1.5500 123.9415 1.5750 122.8246 1.6000 121.3355 1.6250 119.5373 1.6500 117.4984 1.6750 115.2883 1.7000 112.9740 1.7250 110.6184 1.7500 108.2797 1.7750 106.0101 1.8000 103.8570 1.8250 101.8618 1.8500 100.0609 1.8750 98.4854 1.9000 97.1614 1.9250 96.1101 1.9500 95.3476 1.9750 94.8855 2.0000 94.7307 2.0000 218.9013 1.9750 218.8046 1.9500 218.5160 1.9250 218.0389 1.9000 217.3796 1.8750 216.5467 1.8500 215.5513 1.8250 214.4071 1.8000 213.1307 1.7750 211.7421 1.7500 210.2645 1.7250 208.7255 1.7000 207.1573 1.6750 205.5975 1.6500 204.0891 1.6250 202.6801 1.6000 201.4229 1.5750 200.3711 1.5500 199.5755 1.5250 199.0789 1.5000 198.9100 1.5000 351.4502 1.5250 351.4338 1.5500 351.3849 1.5750 351.3040 1.6000 351.1923 1.6250 351.0513 1.6500 350.8833 1.6750 350.6909 1.7000 350.4777 1.7250 350.2478 1.7500 350.0060 1.7750 349.7581 1.8000 349.5101 1.8250 349.2688 1.8500 349.0411 1.8750 348.8338 1.9000 348.6536 1.9250 348.5065 1.9500 348.3976 1.9750 348.2830 2.0000 348.3080 PHonon/examples/GRID_example/reference_3/output.1.20000644000175000017500000002264512341332531020365 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:12:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Not done in this run Representation 2 3 modes -T_2 G_15 P_4 To be done Compute atoms: 1, PHONON : 0.25s CPU 0.79s WALL Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-08 iter # 2 total cpu time : 1.0 secs av.it.: 9.8 thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-10 iter # 3 total cpu time : 1.2 secs av.it.: 9.5 thresh= 1.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-11 iter # 4 total cpu time : 1.3 secs av.it.: 9.5 thresh= 5.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-12 iter # 5 total cpu time : 1.4 secs av.it.: 9.5 thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.629E-16 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.65s CPU 1.74s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.07s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 0.39s CPU 0.81s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.14s WALL ( 1 calls) phqscf : 0.39s CPU 0.81s WALL ( 1 calls) solve_linter : 0.32s CPU 0.69s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) add_zstar_ue : 0.07s CPU 0.08s WALL ( 1 calls) phqscf : 0.39s CPU 0.81s WALL ( 1 calls) solve_linter : 0.32s CPU 0.69s WALL ( 1 calls) solve_linter : 0.32s CPU 0.69s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.00s WALL ( 6 calls) ortho : 0.00s CPU 0.00s WALL ( 36 calls) cgsolve : 0.22s CPU 0.25s WALL ( 36 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 24 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 15 calls) mix_pot : 0.00s CPU 0.13s WALL ( 5 calls) psymdvscf : 0.11s CPU 0.11s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.00s WALL ( 6 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.22s CPU 0.25s WALL ( 36 calls) ch_psi : 0.21s CPU 0.24s WALL ( 418 calls) ch_psi : 0.21s CPU 0.24s WALL ( 418 calls) h_psiq : 0.20s CPU 0.23s WALL ( 418 calls) last : 0.01s CPU 0.02s WALL ( 418 calls) h_psiq : 0.20s CPU 0.23s WALL ( 418 calls) firstfft : 0.08s CPU 0.09s WALL ( 1537 calls) secondfft : 0.10s CPU 0.10s WALL ( 1537 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 418 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 30 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 874 calls) fft : 0.01s CPU 0.01s WALL ( 48 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.20s CPU 0.21s WALL ( 3554 calls) davcio : 0.00s CPU 0.00s WALL ( 154 calls) write_rec : 0.01s CPU 0.27s WALL ( 6 calls) PHONON : 0.65s CPU 1.74s WALL This run was terminated on: 10:12:59 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.freq.rap0000644000175000017500000004202512341332531021155 0ustar mbamba &plot_rap nbnd_rap= 6, nks_rap= 161 / 0.000000 0.000000 0.000000 T -1 -1 -1 -1 -1 -1 0.025000 0.000000 0.000000 F 3 4 1 3 4 1 0.050000 0.000000 0.000000 F 3 4 1 3 4 1 0.075000 0.000000 0.000000 F 3 4 1 3 4 1 0.100000 0.000000 0.000000 F 3 4 1 3 4 1 0.125000 0.000000 0.000000 F 3 4 1 3 4 1 0.150000 0.000000 0.000000 F 3 4 1 3 4 1 0.175000 0.000000 0.000000 F 3 4 1 3 4 1 0.200000 0.000000 0.000000 F 3 4 1 3 4 1 0.225000 0.000000 0.000000 F 3 4 1 3 4 1 0.250000 0.000000 0.000000 F 3 4 1 3 4 1 0.275000 0.000000 0.000000 F 3 4 1 3 4 1 0.300000 0.000000 0.000000 F 3 4 1 3 4 1 0.325000 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1 2 2 1.000000 0.550000 0.000000 F 1 2 1 1 2 2 1.000000 0.575000 0.000000 F 1 2 1 2 1 2 1.000000 0.600000 0.000000 F 1 2 1 2 1 2 1.000000 0.625000 0.000000 F 1 2 1 2 1 2 1.000000 0.650000 0.000000 F 1 2 1 2 1 2 1.000000 0.675000 0.000000 F 1 2 1 2 1 2 1.000000 0.700000 0.000000 F 1 2 1 2 1 2 1.000000 0.725000 0.000000 F 1 2 1 2 1 2 1.000000 0.750000 0.000000 F 1 2 1 2 1 2 1.000000 0.775000 0.000000 F 1 2 1 2 1 2 1.000000 0.800000 0.000000 F 1 2 1 2 1 2 1.000000 0.825000 0.000000 F 1 2 1 2 1 2 1.000000 0.850000 0.000000 F 1 2 1 2 1 2 1.000000 0.875000 0.000000 F 1 2 1 2 1 2 1.000000 0.900000 0.000000 F 1 2 1 2 1 2 1.000000 0.925000 0.000000 F 1 2 1 2 1 2 1.000000 0.950000 0.000000 F 1 2 1 2 1 2 1.000000 0.975000 0.000000 F 1 2 1 1 2 2 1.000000 1.000000 0.000000 T 5 5 1 5 5 4 0.975000 0.975000 0.000000 F 2 1 1 1 2 1 0.950000 0.950000 0.000000 F 2 1 1 1 2 1 0.925000 0.925000 0.000000 F 2 1 1 1 2 1 0.900000 0.900000 0.000000 F 2 1 1 1 2 1 0.875000 0.875000 0.000000 F 2 1 1 1 2 1 0.850000 0.850000 0.000000 F 2 1 1 1 2 1 0.825000 0.825000 0.000000 F 2 1 1 1 2 1 0.800000 0.800000 0.000000 F 2 1 1 1 2 1 0.775000 0.775000 0.000000 F 2 1 1 1 2 1 0.750000 0.750000 0.000000 F 2 1 1 1 2 1 0.725000 0.725000 0.000000 F 2 1 1 1 2 1 0.700000 0.700000 0.000000 F 2 1 1 1 2 1 0.675000 0.675000 0.000000 F 2 1 1 1 2 1 0.650000 0.650000 0.000000 F 2 1 1 1 2 1 0.625000 0.625000 0.000000 F 2 1 1 1 2 1 0.600000 0.600000 0.000000 F 2 1 1 1 2 1 0.575000 0.575000 0.000000 F 2 1 1 1 2 1 0.550000 0.550000 0.000000 F 2 1 1 1 2 1 0.525000 0.525000 0.000000 F 2 1 1 1 2 1 0.500000 0.500000 0.000000 F 2 1 1 1 2 1 0.475000 0.475000 0.000000 F 2 1 1 2 1 1 0.450000 0.450000 0.000000 F 2 1 1 2 1 1 0.425000 0.425000 0.000000 F 2 1 1 2 1 1 0.400000 0.400000 0.000000 F 2 1 1 2 1 1 0.375000 0.375000 0.000000 F 2 1 1 2 1 1 0.350000 0.350000 0.000000 F 2 1 1 2 1 1 0.325000 0.325000 0.000000 F 2 1 1 2 1 1 0.300000 0.300000 0.000000 F 2 1 1 2 1 1 0.275000 0.275000 0.000000 F 2 1 1 2 1 1 0.250000 0.250000 0.000000 F 2 1 1 2 1 1 0.225000 0.225000 0.000000 F 2 1 1 1 2 1 0.200000 0.200000 0.000000 F 2 1 1 1 2 1 0.175000 0.175000 0.000000 F 2 1 1 1 2 1 0.150000 0.150000 0.000000 F 2 1 1 1 2 1 0.125000 0.125000 0.000000 F 2 1 1 1 2 1 0.100000 0.100000 0.000000 F 2 1 1 1 2 1 0.075000 0.075000 0.000000 F 2 1 1 1 2 1 0.050000 0.050000 0.000000 F 2 1 1 1 2 1 0.025000 0.025000 0.000000 F 2 1 1 1 2 1 0.000000 0.000000 0.000000 T -1 -1 -1 -1 -1 -1 0.012500 0.012500 0.012500 F 3 3 1 3 3 1 0.025000 0.025000 0.025000 F 3 3 1 3 3 1 0.037500 0.037500 0.037500 F 3 3 1 3 3 1 0.050000 0.050000 0.050000 F 3 3 1 3 3 1 0.062500 0.062500 0.062500 F 3 3 1 3 3 1 0.075000 0.075000 0.075000 F 3 3 1 3 3 1 0.087500 0.087500 0.087500 F 3 3 1 3 3 1 0.100000 0.100000 0.100000 F 3 3 1 3 3 1 0.112500 0.112500 0.112500 F 3 3 1 3 3 1 0.125000 0.125000 0.125000 F 3 3 1 3 3 1 0.137500 0.137500 0.137500 F 3 3 1 3 3 1 0.150000 0.150000 0.150000 F 3 3 1 3 3 1 0.162500 0.162500 0.162500 F 3 3 1 3 3 1 0.175000 0.175000 0.175000 F 3 3 1 3 3 1 0.187500 0.187500 0.187500 F 3 3 1 3 3 1 0.200000 0.200000 0.200000 F 3 3 1 3 3 1 0.212500 0.212500 0.212500 F 3 3 1 3 3 1 0.225000 0.225000 0.225000 F 3 3 1 3 3 1 0.237500 0.237500 0.237500 F 3 3 1 3 3 1 0.250000 0.250000 0.250000 F 3 3 1 3 3 1 0.262500 0.262500 0.262500 F 3 3 1 3 3 1 0.275000 0.275000 0.275000 F 3 3 1 3 3 1 0.287500 0.287500 0.287500 F 3 3 1 3 3 1 0.300000 0.300000 0.300000 F 3 3 1 3 3 1 0.312500 0.312500 0.312500 F 3 3 1 3 3 1 0.325000 0.325000 0.325000 F 3 3 1 3 3 1 0.337500 0.337500 0.337500 F 3 3 1 3 3 1 0.350000 0.350000 0.350000 F 3 3 1 3 3 1 0.362500 0.362500 0.362500 F 3 3 1 3 3 1 0.375000 0.375000 0.375000 F 3 3 1 3 3 1 0.387500 0.387500 0.387500 F 3 3 1 3 3 1 0.400000 0.400000 0.400000 F 3 3 1 3 3 1 0.412500 0.412500 0.412500 F 3 3 1 3 3 1 0.425000 0.425000 0.425000 F 3 3 1 3 3 1 0.437500 0.437500 0.437500 F 3 3 1 3 3 1 0.450000 0.450000 0.450000 F 3 3 1 3 3 1 0.462500 0.462500 0.462500 F 3 3 1 3 3 1 0.475000 0.475000 0.475000 F 3 3 1 3 3 1 0.487500 0.487500 0.487500 F 3 3 1 3 3 1 0.500000 0.500000 0.500000 F 3 3 1 3 3 1 PHonon/examples/GRID_example/reference_3/output.4.50000644000175000017500000002276212341332531020373 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.42s CPU 0.86s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 1.1 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07 iter # 3 total cpu time : 1.2 secs av.it.: 8.3 thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.599E-10 iter # 4 total cpu time : 1.3 secs av.it.: 7.9 thresh= 2.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.114E-11 iter # 5 total cpu time : 1.4 secs av.it.: 7.9 thresh= 4.597E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.837E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.77s CPU 1.51s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.35s CPU 0.61s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.04s WALL ( 1 calls) phqscf : 0.35s CPU 0.61s WALL ( 1 calls) solve_linter : 0.34s CPU 0.57s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.35s CPU 0.61s WALL ( 1 calls) solve_linter : 0.34s CPU 0.57s WALL ( 1 calls) solve_linter : 0.34s CPU 0.57s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 0.25s CPU 0.30s WALL ( 60 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 60 calls) vpsifft : 0.02s CPU 0.03s WALL ( 48 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.07s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.25s CPU 0.30s WALL ( 60 calls) ch_psi : 0.24s CPU 0.29s WALL ( 536 calls) ch_psi : 0.24s CPU 0.29s WALL ( 536 calls) h_psiq : 0.22s CPU 0.27s WALL ( 536 calls) last : 0.02s CPU 0.02s WALL ( 536 calls) h_psiq : 0.22s CPU 0.27s WALL ( 536 calls) firstfft : 0.09s CPU 0.11s WALL ( 1861 calls) secondfft : 0.10s CPU 0.12s WALL ( 1861 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 536 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 60 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1168 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.23s CPU 0.27s WALL ( 4682 calls) davcio : 0.00s CPU 0.00s WALL ( 350 calls) write_rec : 0.01s CPU 0.15s WALL ( 6 calls) PHONON : 0.77s CPU 1.51s WALL This run was terminated on: 10:13:53 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.2.60000644000175000017500000000247012341332531020364 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/output.6.20000644000175000017500000002327212341332531020367 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.46s CPU 2.72s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.520E-05 iter # 2 total cpu time : 3.8 secs av.it.: 8.7 thresh= 5.020E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.106E-05 iter # 3 total cpu time : 4.4 secs av.it.: 7.5 thresh= 9.543E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E-07 iter # 4 total cpu time : 4.6 secs av.it.: 8.6 thresh= 3.964E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.190E-09 iter # 5 total cpu time : 4.8 secs av.it.: 8.6 thresh= 4.679E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.578E-10 iter # 6 total cpu time : 5.0 secs av.it.: 8.6 thresh= 1.256E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-11 iter # 7 total cpu time : 5.2 secs av.it.: 8.6 thresh= 4.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.032E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.27s CPU 5.31s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.81s CPU 2.52s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.81s CPU 2.52s WALL ( 1 calls) solve_linter : 0.80s CPU 2.48s WALL ( 1 calls) drhodv : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.81s CPU 2.52s WALL ( 1 calls) solve_linter : 0.80s CPU 2.48s WALL ( 1 calls) solve_linter : 0.80s CPU 2.48s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 140 calls) cgsolve : 0.62s CPU 0.75s WALL ( 140 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 140 calls) vpsifft : 0.06s CPU 0.07s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.01s CPU 1.13s WALL ( 7 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.62s CPU 0.75s WALL ( 140 calls) ch_psi : 0.60s CPU 0.73s WALL ( 1294 calls) ch_psi : 0.60s CPU 0.73s WALL ( 1294 calls) h_psiq : 0.56s CPU 0.67s WALL ( 1294 calls) last : 0.04s CPU 0.05s WALL ( 1294 calls) h_psiq : 0.56s CPU 0.67s WALL ( 1294 calls) firstfft : 0.23s CPU 0.28s WALL ( 4667 calls) secondfft : 0.24s CPU 0.29s WALL ( 4667 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 1294 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 140 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 2748 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.58s CPU 0.66s WALL ( 11574 calls) davcio : 0.00s CPU 0.01s WALL ( 790 calls) write_rec : 0.01s CPU 0.45s WALL ( 8 calls) PHONON : 1.27s CPU 5.31s WALL This run was terminated on: 10:14:29 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.6.50000644000175000017500000002266212341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.44s CPU 1.33s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.754E-07 iter # 2 total cpu time : 1.6 secs av.it.: 8.5 thresh= 8.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.956E-08 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 2.226E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.831E-10 iter # 4 total cpu time : 2.0 secs av.it.: 7.8 thresh= 2.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.524E-11 iter # 5 total cpu time : 2.2 secs av.it.: 7.4 thresh= 5.024E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.266E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.01s CPU 2.30s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.56s CPU 0.92s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.56s CPU 0.92s WALL ( 1 calls) solve_linter : 0.55s CPU 0.87s WALL ( 1 calls) drhodv : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.56s CPU 0.92s WALL ( 1 calls) solve_linter : 0.55s CPU 0.87s WALL ( 1 calls) solve_linter : 0.55s CPU 0.87s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.42s CPU 0.50s WALL ( 100 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) vpsifft : 0.04s CPU 0.04s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.10s WALL ( 5 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.42s CPU 0.50s WALL ( 100 calls) ch_psi : 0.41s CPU 0.48s WALL ( 903 calls) ch_psi : 0.41s CPU 0.48s WALL ( 903 calls) h_psiq : 0.39s CPU 0.44s WALL ( 903 calls) last : 0.02s CPU 0.03s WALL ( 903 calls) h_psiq : 0.39s CPU 0.44s WALL ( 903 calls) firstfft : 0.17s CPU 0.18s WALL ( 3072 calls) secondfft : 0.17s CPU 0.19s WALL ( 3072 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 903 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 1966 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.41s CPU 0.45s WALL ( 7744 calls) davcio : 0.00s CPU 0.01s WALL ( 566 calls) write_rec : 0.01s CPU 0.17s WALL ( 6 calls) PHONON : 1.01s CPU 2.30s WALL This run was terminated on: 10:14:47 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.dyn7.xml0000644000175000017500000002557712341332531021134 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001 -5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000 -1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 2.894062500000000E+002 Al 2.698000000000000E+001 As 7.492000000000000E+001 3 0.000000000000000E+000 -1.000000000000000E+000 0.000000000000000E+000 1.868884765825710E-001, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 -2.775557561562891E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 3.385512002910868E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 -2.775557561562891E-017, 0.000000000000000E+000 -2.775557561562891E-017, 0.000000000000000E+000 1.868884765825710E-001, 0.000000000000000E+000 -1.387778780781446E-017,-4.215146417896100E-034 -1.387778780781446E-017,-3.488573359652844E-034 -1.687988204024254E-001, 1.033560539912662E-017 -1.387778780781446E-017, 4.215146417896100E-034 -1.387778780781446E-017,-1.191886619544504E-033 1.387778780781446E-017, 4.215146417896100E-034 -1.687988204024254E-001, 1.033560539912662E-017 2.775557561562891E-017, 3.632865291216280E-035 -2.775557561562891E-017,-3.632865291216280E-035 -2.081668171172169E-017, 1.793157857461858E-034 -6.938893903907228E-018,-1.793157857461858E-034 -1.687988204024253E-001,-1.033560539912662E-017 -1.387778780781446E-017,-1.793157857461858E-034 0.000000000000000E+000,-1.361428169763603E-033 0.000000000000000E+000,-1.793157857461858E-034 -1.687988204024254E-001,-1.033560539912662E-017 -6.938893903907228E-018,-1.793157857461858E-034 6.938893903907228E-018, 1.793157857461858E-034 2.201551883598385E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.719214694135860E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.201551883598385E-001, 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -1.000000000000000E+000 1.868884765825710E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 1.868884765825710E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 3.385512002910869E-001, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 -1.687988204024254E-001, 1.033560539912662E-017 -1.387778780781446E-017, 0.000000000000000E+000 -1.687988204024254E-001, 1.033560539912662E-017 -2.775557561562891E-017, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -1.387778780781446E-017,-1.540743955509789E-033 0.000000000000000E+000, 0.000000000000000E+000 -1.687988204024254E-001,-1.033560539912662E-017 0.000000000000000E+000, 0.000000000000000E+000 -1.687988204024254E-001,-1.033560539912662E-017 -2.775557561562891E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -1.387778780781446E-017,-1.540743955509789E-033 2.201551883598385E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.201551883598385E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 2.719214694135860E-001, 0.000000000000000E+000 -1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.385512002910868E-001, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 1.868884765825710E-001, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 1.868884765825710E-001, 0.000000000000000E+000 0.000000000000000E+000,-1.191886619544504E-033 0.000000000000000E+000,-3.488573359652844E-034 0.000000000000000E+000, 3.488573359652844E-034 6.938893903907228E-018, 4.215146417896100E-034 6.938893903907228E-018,-4.215146417896100E-034 -1.687988204024254E-001, 1.033560539912662E-017 0.000000000000000E+000,-4.215146417896100E-034 -1.687988204024254E-001, 1.033560539912662E-017 0.000000000000000E+000,-4.215146417896100E-034 6.938893903907228E-018,-9.762421808861557E-034 -6.938893903907228E-018,-5.645017746236330E-034 2.081668171172169E-017, 5.645017746236330E-034 4.163336342344337E-017, 2.058702031312613E-034 2.775557561562891E-017,-2.058702031312613E-034 -1.687988204024253E-001,-1.033560539912662E-017 -6.938893903907228E-018,-2.058702031312613E-034 -1.687988204024254E-001,-1.033560539912662E-017 -6.938893903907228E-018,-2.058702031312613E-034 2.719214694135860E-001, 0.000000000000000E+000 -2.775557561562891E-017, 0.000000000000000E+000 2.775557561562891E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 2.201551883598385E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 2.201551883598385E-001, 0.000000000000000E+000 2.844755482340606E+000 9.489082885269269E+001 2.736129465058645E-001,-0.000000000000000E+000 -2.690585290301088E-016, 0.000000000000000E+000 6.527002524336187E-001,-0.000000000000000E+000 6.515503407154118E-001,-0.000000000000000E+000 -8.577604274731214E-017, 0.000000000000000E+000 2.731309017506078E-001,-0.000000000000000E+000 2.844755482340612E+000 9.489082885269288E+001 -6.527002524336185E-001, 0.000000000000000E+000 1.023565132055162E-016, 0.000000000000000E+000 2.736129465058644E-001, 0.000000000000000E+000 2.731309017506082E-001, 0.000000000000000E+000 2.434273475744979E-017, 0.000000000000000E+000 -6.515503407154118E-001, 0.000000000000000E+000 6.564971538240193E+000 2.189838791154710E+002 5.578539558485163E-017,-0.000000000000000E+000 0.000000000000000E+000,-0.000000000000000E+000 -6.618132150221650E-016, 0.000000000000000E+000 2.228344823409120E-017,-0.000000000000000E+000 -1.000000000000000E+000, 0.000000000000000E+000 -8.850797980878854E-017, 0.000000000000000E+000 1.044299103288408E+001 3.483406855046392E+002 -8.757208122680185E-001, 0.000000000000000E+000 4.639797592015439E-016, 0.000000000000000E+000 -3.434487373104178E-001, 0.000000000000000E+000 1.239001708095319E-001, 0.000000000000000E+000 5.368853848082923E-017, 0.000000000000000E+000 3.159189318067064E-001, 0.000000000000000E+000 1.044299103288408E+001 3.483406855046394E+002 -3.434487373104180E-001, 0.000000000000000E+000 1.113773383828616E-015, 0.000000000000000E+000 8.757208122680185E-001, 0.000000000000000E+000 -3.159189318067066E-001, 0.000000000000000E+000 -2.443389798328443E-016, 0.000000000000000E+000 1.239001708095316E-001, 0.000000000000000E+000 1.220678201086349E+001 4.071744196734761E+002 -7.250874764166600E-016, 0.000000000000000E+000 -1.000000000000000E+000, 0.000000000000000E+000 5.239079150338656E-016, 0.000000000000000E+000 -4.322759504807219E-016, 0.000000000000000E+000 -6.662424769683847E-017, 0.000000000000000E+000 1.619465860510011E-016, 0.000000000000000E+000 PHonon/examples/GRID_example/reference_3/q2r.out0000644000175000017500000001007512341332531020032 0ustar mbamba Program Q2R v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 q= -0.50000000 -0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.50000000 -0.50000000 0.00000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.00000000 1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 -1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.17s CPU 0.18s WALL This run was terminated on: 10:15:32 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.freq0000644000175000017500000004010312341332531020367 0ustar mbamba &plot nbnd= 6, nks= 161 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 -0.0000 375.5226 375.5226 410.5592 0.025000 0.000000 0.000000 4.8357 4.8357 8.8147 375.4699 375.4699 410.5861 0.050000 0.000000 0.000000 9.6591 9.6591 17.6080 375.3113 375.3113 410.6658 0.075000 0.000000 0.000000 14.4579 14.4579 26.3554 375.0453 375.0453 410.7949 0.100000 0.000000 0.000000 19.2199 19.2199 35.0355 374.6700 374.6700 410.9679 0.125000 0.000000 0.000000 23.9329 23.9329 43.6281 374.1829 374.1829 411.1776 0.150000 0.000000 0.000000 28.5847 28.5847 52.1145 373.5815 373.5815 411.4153 0.175000 0.000000 0.000000 33.1632 33.1632 60.4778 372.8641 372.8641 411.6710 0.200000 0.000000 0.000000 37.6562 37.6562 68.7031 372.0299 372.0299 411.9342 0.225000 0.000000 0.000000 42.0517 42.0517 76.7775 371.0798 371.0798 412.1940 0.250000 0.000000 0.000000 46.3375 46.3375 84.6900 370.0168 370.0168 412.4400 0.275000 0.000000 0.000000 50.5012 50.5012 92.4316 368.8463 368.8463 412.6623 0.300000 0.000000 0.000000 54.5315 54.5315 99.9948 367.5768 367.5768 412.8519 0.325000 0.000000 0.000000 58.4159 58.4159 107.3737 366.2195 366.2195 413.0013 0.350000 0.000000 0.000000 62.1426 62.1426 114.5636 364.7888 364.7888 413.1046 0.375000 0.000000 0.000000 65.7000 65.7000 121.5605 363.3018 363.3018 413.1575 0.400000 0.000000 0.000000 69.0766 69.0766 128.3614 361.7784 361.7784 413.1577 0.425000 0.000000 0.000000 72.2618 72.2618 134.9635 360.2402 360.2402 413.1044 0.450000 0.000000 0.000000 75.2454 75.2454 141.3641 358.7104 358.7104 412.9985 0.475000 0.000000 0.000000 78.0184 78.0184 147.5607 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0.950000 0.950000 0.000000 94.7932 97.7417 218.1375 348.2262 348.3659 405.5435 0.925000 0.925000 0.000000 94.8640 101.2431 217.2107 348.1105 348.4411 403.6110 0.900000 0.900000 0.000000 94.9498 105.7098 215.9646 347.9259 348.5518 401.0513 0.875000 0.875000 0.000000 95.0380 110.8027 214.4485 347.6548 348.7025 398.0032 0.850000 0.850000 0.000000 95.1136 116.1771 212.7233 347.2819 348.8986 394.6336 0.825000 0.825000 0.000000 95.1593 121.5062 210.8588 346.7998 349.1456 391.1276 0.800000 0.800000 0.000000 95.1561 126.4950 208.9298 346.2167 349.4487 387.6741 0.775000 0.775000 0.000000 95.0839 130.8904 207.0086 345.5646 349.8127 384.4485 0.750000 0.750000 0.000000 94.9217 134.4930 205.1526 344.9062 350.2413 381.5941 0.725000 0.725000 0.000000 94.6480 137.1717 203.3892 344.3374 350.7372 379.2077 0.700000 0.700000 0.000000 94.2403 138.8758 201.7017 343.9788 351.3021 377.3342 0.675000 0.675000 0.000000 93.6768 139.6363 200.0252 343.9589 351.9362 375.9717 0.650000 0.650000 0.000000 92.9356 139.5495 198.2589 344.3920 352.6390 375.0846 0.625000 0.625000 0.000000 91.9955 138.7462 196.2893 345.3590 353.4086 374.6184 0.600000 0.600000 0.000000 90.8370 137.3576 194.0154 346.8950 354.2424 374.5133 0.575000 0.575000 0.000000 89.4424 135.4905 191.3639 348.9827 355.1368 374.7159 0.550000 0.550000 0.000000 87.7967 133.2147 188.2933 351.5502 356.0876 375.1913 0.525000 0.525000 0.000000 85.8881 130.5626 184.7890 354.4667 357.0898 375.9379 0.500000 0.500000 0.000000 83.7086 127.5368 180.8539 357.5370 358.1380 377.0035 0.475000 0.475000 0.000000 81.2544 124.1205 176.4984 359.2260 360.5027 378.4949 0.450000 0.450000 0.000000 78.5262 120.2887 171.7325 360.3474 363.0825 380.5460 0.425000 0.425000 0.000000 75.5290 116.0178 166.5594 361.4948 365.0786 383.2184 0.400000 0.400000 0.000000 72.2719 111.2924 160.9726 362.6606 366.4730 386.4113 0.375000 0.375000 0.000000 68.7682 106.1097 154.9541 363.8364 367.3934 389.8984 0.350000 0.350000 0.000000 65.0345 100.4814 148.4756 365.0131 368.0067 393.4367 0.325000 0.325000 0.000000 61.0899 94.4336 141.5013 366.1812 368.4567 396.8281 0.300000 0.300000 0.000000 56.9560 88.0057 133.9916 367.3301 368.8513 399.9310 0.275000 0.275000 0.000000 52.6553 81.2478 125.9080 368.4491 369.2654 402.6538 0.250000 0.250000 0.000000 48.2108 74.2176 117.2177 369.5265 369.7466 404.9463 0.225000 0.225000 0.000000 43.6453 66.9767 107.8984 370.3179 370.5506 406.7933 0.200000 0.200000 0.000000 38.9806 59.5866 97.9417 370.9805 371.5091 408.2085 0.175000 0.175000 0.000000 34.2365 52.1056 87.3560 371.7171 372.3902 409.2289 0.150000 0.150000 0.000000 29.4311 44.5837 76.1676 372.4952 373.1819 409.9092 0.125000 0.125000 0.000000 24.5797 37.0616 64.4211 373.2720 373.8734 410.3156 0.100000 0.100000 0.000000 19.6952 29.5677 52.1787 373.9989 374.4543 410.5193 0.075000 0.075000 0.000000 14.7877 22.1173 39.5186 374.6269 374.9160 410.5901 0.050000 0.050000 0.000000 9.8653 14.7128 26.5325 375.1118 375.2512 410.5906 0.025000 0.025000 0.000000 4.9333 7.3460 13.3225 375.4179 375.4545 410.5697 0.000000 0.000000 0.000000 -0.0000 -0.0000 -0.0000 375.5226 375.5226 410.5592 0.012500 0.012500 0.012500 3.4545 3.4545 8.5477 375.4924 375.4924 410.5581 0.025000 0.025000 0.025000 6.9013 6.9013 17.0775 375.4020 375.4020 410.5543 0.037500 0.037500 0.037500 10.3365 10.3365 25.5733 375.2522 375.2522 410.5461 0.050000 0.050000 0.050000 13.7515 13.7515 34.0174 375.0442 375.0442 410.5305 0.062500 0.062500 0.062500 17.1391 17.1391 42.3933 374.7799 374.7799 410.5038 0.075000 0.075000 0.075000 20.4917 20.4917 50.6850 374.4614 374.4614 410.4612 0.087500 0.087500 0.087500 23.8014 23.8014 58.8773 374.0919 374.0919 410.3971 0.100000 0.100000 0.100000 27.0596 27.0596 66.9557 373.6748 373.6748 410.3055 0.112500 0.112500 0.112500 30.2571 30.2571 74.9066 373.2143 373.2143 410.1798 0.125000 0.125000 0.125000 33.3843 33.3843 82.7175 372.7152 372.7152 410.0132 0.137500 0.137500 0.137500 36.4311 36.4311 90.3769 372.1831 372.1831 409.7989 0.150000 0.150000 0.150000 39.3870 39.3870 97.8744 371.6240 371.6240 409.5301 0.162500 0.162500 0.162500 42.2413 42.2413 105.2008 371.0446 371.0446 409.2004 0.175000 0.175000 0.175000 44.9831 44.9831 112.3479 370.4521 370.4521 408.8041 0.187500 0.187500 0.187500 47.6014 47.6014 119.3086 369.8539 369.8539 408.3359 0.200000 0.200000 0.200000 50.0857 50.0857 126.0769 369.2579 369.2579 407.7916 0.212500 0.212500 0.212500 52.4257 52.4257 132.6477 368.6720 368.6720 407.1678 0.225000 0.225000 0.225000 54.6120 54.6120 139.0164 368.1039 368.1039 406.4626 0.237500 0.237500 0.237500 56.6362 56.6362 145.1793 367.5613 367.5613 405.6750 0.250000 0.250000 0.250000 58.4910 58.4910 151.1330 367.0510 367.0510 404.8058 0.262500 0.262500 0.262500 60.1708 60.1708 156.8742 366.5794 366.5794 403.8570 0.275000 0.275000 0.275000 61.6717 61.6717 162.3997 366.1518 366.1518 402.8324 0.287500 0.287500 0.287500 62.9921 62.9921 167.7058 365.7725 365.7725 401.7377 0.300000 0.300000 0.300000 64.1326 64.1326 172.7886 365.4445 365.4445 400.5799 0.312500 0.312500 0.312500 65.0961 65.0961 177.6432 365.1695 365.1695 399.3683 0.325000 0.325000 0.325000 65.8885 65.8885 182.2639 364.9475 364.9475 398.1138 0.337500 0.337500 0.337500 66.5181 66.5181 186.6436 364.7772 364.7772 396.8290 0.350000 0.350000 0.350000 66.9958 66.9958 190.7742 364.6560 364.6560 395.5285 0.362500 0.362500 0.362500 67.3351 67.3351 194.6462 364.5797 364.5797 394.2284 0.375000 0.375000 0.375000 67.5517 67.5517 198.2487 364.5432 364.5432 392.9463 0.387500 0.387500 0.387500 67.6633 67.6633 201.5696 364.5405 364.5405 391.7010 0.400000 0.400000 0.400000 67.6888 67.6888 204.5955 364.5646 364.5646 390.5124 0.412500 0.412500 0.412500 67.6481 67.6481 207.3124 364.6085 364.6085 389.4005 0.425000 0.425000 0.425000 67.5613 67.5613 209.7058 364.6647 364.6647 388.3856 0.437500 0.437500 0.437500 67.4482 67.4482 211.7613 364.7264 364.7264 387.4874 0.450000 0.450000 0.450000 67.3271 67.3271 213.4652 364.7869 364.7869 386.7239 0.462500 0.462500 0.462500 67.2143 67.2143 214.8049 364.8404 364.8404 386.1116 0.475000 0.475000 0.475000 67.1233 67.1233 215.7699 364.8822 364.8822 385.6639 0.487500 0.487500 0.487500 67.0646 67.0646 216.3523 364.9087 364.9087 385.3911 0.500000 0.500000 0.500000 67.0443 67.0443 216.5470 364.9178 364.9178 385.2994 PHonon/examples/GRID_example/reference_3/output.1.50000644000175000017500000000247012341332531020362 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/freq.plot.5.30000644000175000017500000000656412341332531020746 0ustar mbamba 3.4142 -0.0000 3.4359 3.4545 3.4575 6.9013 3.4792 10.3366 3.5008 13.7515 3.5225 17.1391 3.5441 20.4918 3.5658 23.8015 3.5874 27.0596 3.6091 30.2571 3.6307 33.3843 3.6524 36.4311 3.6740 39.3870 3.6957 42.2413 3.7173 44.9831 3.7390 47.6014 3.7606 50.0857 3.7823 52.4257 3.8039 54.6120 3.8256 56.6362 3.8472 58.4910 3.8689 60.1708 3.8905 61.6717 3.9122 62.9921 3.9338 64.1326 3.9555 65.0961 3.9771 65.8885 3.9988 66.5181 4.0204 66.9958 4.0421 67.3351 4.0637 67.5517 4.0854 67.6633 4.1070 67.6888 4.1287 67.6481 4.1503 67.5613 4.1720 67.4482 4.1936 67.3271 4.2153 67.2143 4.2369 67.1233 4.2586 67.0646 4.2802 67.0443 4.2802 67.0443 4.2586 67.0646 4.2369 67.1233 4.2153 67.2143 4.1936 67.3271 4.1720 67.4482 4.1503 67.5613 4.1287 67.6481 4.1070 67.6888 4.0854 67.6633 4.0637 67.5517 4.0421 67.3351 4.0204 66.9958 3.9988 66.5181 3.9771 65.8885 3.9555 65.0961 3.9338 64.1326 3.9122 62.9921 3.8905 61.6717 3.8689 60.1708 3.8472 58.4910 3.8256 56.6362 3.8039 54.6120 3.7823 52.4257 3.7606 50.0857 3.7390 47.6014 3.7173 44.9831 3.6957 42.2413 3.6740 39.3870 3.6524 36.4311 3.6307 33.3843 3.6091 30.2571 3.5874 27.0596 3.5658 23.8015 3.5441 20.4918 3.5225 17.1391 3.5008 13.7515 3.4792 10.3366 3.4575 6.9013 3.4359 3.4545 3.4142 0.0000 3.4142 375.5226 3.4359 375.4924 3.4575 375.4020 3.4792 375.2522 3.5008 375.0442 3.5225 374.7799 3.5441 374.4614 3.5658 374.0919 3.5874 373.6748 3.6091 373.2143 3.6307 372.7152 3.6524 372.1831 3.6740 371.6240 3.6957 371.0446 3.7173 370.4521 3.7390 369.8539 3.7606 369.2579 3.7823 368.6720 3.8039 368.1039 3.8256 367.5613 3.8472 367.0510 3.8689 366.5794 3.8905 366.1518 3.9122 365.7725 3.9338 365.4445 3.9555 365.1695 3.9771 364.9475 3.9988 364.7772 4.0204 364.6560 4.0421 364.5797 4.0637 364.5432 4.0854 364.5405 4.1070 364.5646 4.1287 364.6085 4.1503 364.6647 4.1720 364.7264 4.1936 364.7869 4.2153 364.8404 4.2369 364.8822 4.2586 364.9087 4.2802 364.9178 4.2802 364.9178 4.2586 364.9087 4.2369 364.8822 4.2153 364.8404 4.1936 364.7869 4.1720 364.7264 4.1503 364.6647 4.1287 364.6085 4.1070 364.5646 4.0854 364.5405 4.0637 364.5432 4.0421 364.5797 4.0204 364.6560 3.9988 364.7772 3.9771 364.9475 3.9555 365.1695 3.9338 365.4445 3.9122 365.7725 3.8905 366.1518 3.8689 366.5794 3.8472 367.0510 3.8256 367.5613 3.8039 368.1039 3.7823 368.6720 3.7606 369.2579 3.7390 369.8539 3.7173 370.4521 3.6957 371.0446 3.6740 371.6240 3.6524 372.1831 3.6307 372.7152 3.6091 373.2143 3.5874 373.6748 3.5658 374.0919 3.5441 374.4614 3.5225 374.7799 3.5008 375.0442 3.4792 375.2522 3.4575 375.4020 3.4359 375.4924 3.4142 375.5226 PHonon/examples/GRID_example/reference_3/output.1.60000644000175000017500000000247012341332531020363 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/output.6.30000644000175000017500000002370212341332531020366 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.43s CPU 0.98s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-04 iter # 2 total cpu time : 1.3 secs av.it.: 8.8 thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-03 iter # 3 total cpu time : 1.5 secs av.it.: 7.5 thresh= 3.163E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-06 iter # 4 total cpu time : 1.8 secs av.it.: 8.7 thresh= 1.043E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.364E-09 iter # 5 total cpu time : 2.0 secs av.it.: 8.2 thresh= 7.977E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.239E-10 iter # 6 total cpu time : 2.1 secs av.it.: 8.5 thresh= 2.059E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.272E-12 iter # 7 total cpu time : 2.5 secs av.it.: 8.6 thresh= 3.045E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.303E-12 iter # 8 total cpu time : 2.7 secs av.it.: 8.4 thresh= 1.518E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.837E-12 iter # 9 total cpu time : 2.9 secs av.it.: 7.5 thresh= 1.959E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.248E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.46s CPU 2.99s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.04s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 1.03s CPU 1.96s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 1.03s CPU 1.96s WALL ( 1 calls) solve_linter : 1.03s CPU 1.92s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.03s CPU 1.96s WALL ( 1 calls) solve_linter : 1.03s CPU 1.92s WALL ( 1 calls) solve_linter : 1.03s CPU 1.92s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 180 calls) cgsolve : 0.80s CPU 0.97s WALL ( 180 calls) incdrhoscf : 0.09s CPU 0.10s WALL ( 180 calls) vpsifft : 0.07s CPU 0.09s WALL ( 160 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 9 calls) mix_pot : 0.00s CPU 0.43s WALL ( 9 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 9 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.80s CPU 0.97s WALL ( 180 calls) ch_psi : 0.78s CPU 0.94s WALL ( 1670 calls) ch_psi : 0.78s CPU 0.94s WALL ( 1670 calls) h_psiq : 0.73s CPU 0.87s WALL ( 1670 calls) last : 0.04s CPU 0.06s WALL ( 1670 calls) h_psiq : 0.73s CPU 0.87s WALL ( 1670 calls) firstfft : 0.33s CPU 0.36s WALL ( 6034 calls) secondfft : 0.31s CPU 0.38s WALL ( 6034 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 1670 calls) incdrhoscf : 0.09s CPU 0.10s WALL ( 180 calls) General routines calbec : 0.04s CPU 0.05s WALL ( 3500 calls) fft : 0.00s CPU 0.00s WALL ( 33 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.76s CPU 0.86s WALL ( 14948 calls) davcio : 0.00s CPU 0.01s WALL ( 1014 calls) write_rec : 0.01s CPU 0.31s WALL ( 10 calls) PHONON : 1.46s CPU 2.99s WALL This run was terminated on: 10:14:33 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.2.50000644000175000017500000000247012341332531020363 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/output.5.60000644000175000017500000002266212341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' To be done Compute atoms: 2, PHONON : 0.44s CPU 0.76s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05 iter # 2 total cpu time : 1.1 secs av.it.: 8.4 thresh= 3.197E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-06 iter # 3 total cpu time : 1.2 secs av.it.: 8.2 thresh= 1.280E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.969E-10 iter # 4 total cpu time : 1.4 secs av.it.: 8.1 thresh= 1.992E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-11 iter # 5 total cpu time : 1.6 secs av.it.: 8.2 thresh= 3.780E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.673E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.01s CPU 1.71s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.56s CPU 0.89s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.56s CPU 0.89s WALL ( 1 calls) solve_linter : 0.56s CPU 0.85s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.56s CPU 0.89s WALL ( 1 calls) solve_linter : 0.56s CPU 0.85s WALL ( 1 calls) solve_linter : 0.56s CPU 0.85s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.44s CPU 0.53s WALL ( 100 calls) incdrhoscf : 0.04s CPU 0.06s WALL ( 100 calls) vpsifft : 0.04s CPU 0.05s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.07s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.00s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.44s CPU 0.53s WALL ( 100 calls) ch_psi : 0.43s CPU 0.52s WALL ( 945 calls) ch_psi : 0.43s CPU 0.52s WALL ( 945 calls) h_psiq : 0.39s CPU 0.48s WALL ( 945 calls) last : 0.03s CPU 0.03s WALL ( 945 calls) h_psiq : 0.39s CPU 0.48s WALL ( 945 calls) firstfft : 0.18s CPU 0.20s WALL ( 3240 calls) secondfft : 0.16s CPU 0.21s WALL ( 3240 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 945 calls) incdrhoscf : 0.04s CPU 0.06s WALL ( 100 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 2050 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.41s CPU 0.48s WALL ( 8080 calls) davcio : 0.00s CPU 0.01s WALL ( 566 calls) write_rec : 0.00s CPU 0.14s WALL ( 6 calls) PHONON : 1.01s CPU 1.71s WALL This run was terminated on: 10:14:18 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/gnuplot1.tmp0000644000175000017500000000034512341332531021067 0ustar mbambaset encoding iso_8859_15 set terminal postscript enhanced solid color "Helvetica" 20 set output "alas.phdos.ps" # set key off set xrange [0:450] set xlabel "frequency (cm^{-1})" set ylabel "DOS" plot 'alas.phdos' u 1:2 w l lw 3 PHonon/examples/GRID_example/reference_3/output.3.40000644000175000017500000002251212341332531020362 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 To be done Compute atoms: 1, PHONON : 0.38s CPU 0.83s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.479E-07 iter # 2 total cpu time : 1.0 secs av.it.: 9.0 thresh= 3.846E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.835E-09 iter # 3 total cpu time : 1.1 secs av.it.: 9.0 thresh= 9.399E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-10 iter # 4 total cpu time : 1.3 secs av.it.: 9.1 thresh= 1.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.498E-12 iter # 5 total cpu time : 1.4 secs av.it.: 8.3 thresh= 2.738E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.620E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.71s CPU 1.47s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.33s CPU 0.60s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.04s WALL ( 1 calls) phqscf : 0.33s CPU 0.60s WALL ( 1 calls) solve_linter : 0.33s CPU 0.56s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.33s CPU 0.60s WALL ( 1 calls) solve_linter : 0.33s CPU 0.56s WALL ( 1 calls) solve_linter : 0.33s CPU 0.56s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 50 calls) cgsolve : 0.23s CPU 0.28s WALL ( 50 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 50 calls) vpsifft : 0.02s CPU 0.02s WALL ( 40 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.08s WALL ( 5 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.23s CPU 0.28s WALL ( 50 calls) ch_psi : 0.23s CPU 0.27s WALL ( 478 calls) ch_psi : 0.23s CPU 0.27s WALL ( 478 calls) h_psiq : 0.21s CPU 0.25s WALL ( 478 calls) last : 0.01s CPU 0.02s WALL ( 478 calls) h_psiq : 0.21s CPU 0.25s WALL ( 478 calls) firstfft : 0.09s CPU 0.10s WALL ( 1696 calls) secondfft : 0.08s CPU 0.11s WALL ( 1696 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 478 calls) incdrhoscf : 0.02s CPU 0.03s WALL ( 50 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1016 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.21s CPU 0.24s WALL ( 4192 calls) davcio : 0.00s CPU 0.00s WALL ( 236 calls) write_rec : 0.01s CPU 0.15s WALL ( 6 calls) PHONON : 0.71s CPU 1.47s WALL This run was terminated on: 10:13:33 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.4.10000644000175000017500000000656412341332531020743 0ustar mbamba 2.0000 94.7307 2.0354 95.5020 2.0707 97.7417 2.1061 101.2431 2.1414 105.7098 2.1768 110.8027 2.2121 116.1771 2.2475 121.5062 2.2828 126.4950 2.3182 130.8904 2.3536 134.4930 2.3889 137.1717 2.4243 138.8757 2.4596 139.6363 2.4950 139.5495 2.5303 138.7462 2.5657 137.3576 2.6010 135.4905 2.6364 133.2147 2.6718 130.5626 2.7071 127.5368 2.7425 124.1205 2.7778 120.2887 2.8132 116.0178 2.8485 111.2924 2.8839 106.1097 2.9192 100.4814 2.9546 94.4335 2.9899 88.0056 3.0253 81.2478 3.0607 74.2176 3.0960 66.9767 3.1314 59.5866 3.1667 52.1056 3.2021 44.5837 3.2374 37.0616 3.2728 29.5677 3.3081 22.1173 3.3435 14.7128 3.3789 7.3460 3.4142 -0.0000 3.4142 -0.0000 3.3789 13.3225 3.3435 26.5325 3.3081 39.5186 3.2728 52.1787 3.2374 64.4211 3.2021 76.1676 3.1667 87.3560 3.1314 97.9417 3.0960 107.8984 3.0607 117.2177 3.0253 125.9080 2.9899 133.9916 2.9546 141.5013 2.9192 148.4756 2.8839 154.9541 2.8485 160.9726 2.8132 166.5595 2.7778 171.7325 2.7425 176.4984 2.7071 180.8539 2.6718 184.7890 2.6364 188.2933 2.6010 191.3639 2.5657 194.0154 2.5303 196.2893 2.4950 198.2589 2.4596 200.0252 2.4243 201.7017 2.3889 203.3892 2.3536 205.1526 2.3182 207.0086 2.2828 208.9298 2.2475 210.8588 2.2121 212.7233 2.1768 214.4485 2.1414 215.9646 2.1061 217.2107 2.0707 218.1375 2.0354 218.7084 2.0000 218.9013 2.0000 348.3080 2.0354 348.2885 2.0707 348.2262 2.1061 348.1105 2.1414 347.9259 2.1768 347.6548 2.2121 347.2819 2.2475 346.7998 2.2828 346.2167 2.3182 345.5646 2.3536 344.9062 2.3889 344.3374 2.4243 343.9788 2.4596 343.9589 2.4950 344.3920 2.5303 345.3590 2.5657 346.8950 2.6010 348.9827 2.6364 351.5502 2.6718 354.4667 2.7071 357.5370 2.7425 360.5027 2.7778 363.0825 2.8132 365.0786 2.8485 366.4730 2.8839 367.3934 2.9192 368.0067 2.9546 368.4567 2.9899 368.8513 3.0253 369.2654 3.0607 369.7466 3.0960 370.3179 3.1314 370.9805 3.1667 371.7171 3.2021 372.4952 3.2374 373.2720 3.2728 373.9989 3.3081 374.6269 3.3435 375.1118 3.3789 375.4179 3.4142 375.5226 3.4142 410.5592 3.3789 410.5697 3.3435 410.5906 3.3081 410.5901 3.2728 410.5193 3.2374 410.3156 3.2021 409.9092 3.1667 409.2289 3.1314 408.2085 3.0960 406.7933 3.0607 404.9463 3.0253 402.6538 2.9899 399.9310 2.9546 396.8281 2.9192 393.4367 2.8839 389.8984 2.8485 386.4113 2.8132 383.2184 2.7778 380.5460 2.7425 378.4949 2.7071 377.0035 2.6718 375.9379 2.6364 375.1913 2.6010 374.7159 2.5657 374.5133 2.5303 374.6184 2.4950 375.0846 2.4596 375.9717 2.4243 377.3342 2.3889 379.2077 2.3536 381.5941 2.3182 384.4485 2.2828 387.6741 2.2475 391.1276 2.2121 394.6336 2.1768 398.0032 2.1414 401.0513 2.1061 403.6110 2.0707 405.5435 2.0354 406.7455 2.0000 407.1533 PHonon/examples/GRID_example/reference_3/freq.plot.1.10000644000175000017500000000327212341332531020731 0ustar mbamba 0.0000 -0.0000 0.0250 8.8148 0.0500 17.6080 0.0750 26.3554 0.1000 35.0355 0.1250 43.6281 0.1500 52.1145 0.1750 60.4778 0.2000 68.7032 0.2250 76.7776 0.2500 84.6901 0.2750 92.4317 0.3000 99.9949 0.3250 107.3738 0.3500 114.5637 0.3750 121.5606 0.4000 128.3615 0.4250 134.9636 0.4500 141.3642 0.4750 147.5608 0.5000 153.5502 0.5250 159.3289 0.5500 164.8927 0.5750 170.2366 0.6000 175.3550 0.6250 180.2410 0.6500 184.8871 0.6750 189.2846 0.7000 193.4241 0.7250 197.2952 0.7500 200.8868 0.7750 204.1874 0.8000 207.1847 0.8250 209.8667 0.8500 212.2211 0.8750 214.2363 0.9000 215.9017 0.9250 217.2078 0.9500 218.1466 0.9750 218.7123 1.0000 218.9013 1.0000 407.1533 0.9750 407.1777 0.9500 407.2505 0.9250 407.3702 0.9000 407.5344 0.8750 407.7400 0.8500 407.9833 0.8250 408.2602 0.8000 408.5661 0.7750 408.8963 0.7500 409.2460 0.7250 409.6102 0.7000 409.9838 0.6750 410.3614 0.6500 410.7377 0.6250 411.1070 0.6000 411.4634 0.5750 411.8009 0.5500 412.1135 0.5250 412.3950 0.5000 412.6397 0.4750 412.8424 0.4500 412.9985 0.4250 413.1044 0.4000 413.1577 0.3750 413.1575 0.3500 413.1046 0.3250 413.0013 0.3000 412.8519 0.2750 412.6623 0.2500 412.4400 0.2250 412.1940 0.2000 411.9342 0.1750 411.6710 0.1500 411.4153 0.1250 411.1776 0.1000 410.9679 0.0750 410.7949 0.0500 410.6658 0.0250 410.5861 0.0000 410.5592 PHonon/examples/GRID_example/reference_3/matdyn.freq0000644000175000017500000000317512341332531020753 0ustar mbamba &plot nbnd= 6, nks= 16 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 -0.0000 375.5226 375.5226 410.5592 -0.166667 0.166667 -0.166667 43.1683 43.1683 107.6034 370.8482 370.8482 409.0760 -0.333333 0.333333 -0.333333 66.3257 66.3257 185.2109 364.8283 364.8283 397.2598 0.500000 -0.500000 0.500000 67.0443 67.0443 216.5470 364.9178 364.9178 385.2994 0.000000 0.333333 0.000000 59.6762 59.6762 109.7916 365.7499 365.7499 413.0411 -0.166667 0.500000 -0.166667 77.0403 94.6720 164.0449 357.3661 362.5646 399.8601 0.666667 -0.333333 0.666667 78.1676 109.4500 203.2480 357.8085 361.4574 377.2359 0.500000 -0.166667 0.500000 79.6432 109.6508 193.5671 359.9698 360.4717 378.3277 0.333333 0.000000 0.333333 62.4269 96.4939 143.8835 365.7934 368.3175 395.7238 0.000000 0.666667 0.000000 91.8205 91.8205 187.8469 348.9519 348.9519 410.4873 0.833333 -0.166667 0.833333 93.1450 119.4852 204.2579 348.6092 349.2730 393.2360 0.666667 0.000000 0.666667 93.4505 139.6954 199.4520 344.0481 352.1629 375.6257 0.000000 -1.000000 0.000000 94.7307 94.7307 218.9013 348.3080 348.3080 407.1533 0.666667 -0.333333 1.000000 101.3727 118.1266 185.6694 349.3056 360.6579 381.3359 0.500000 -0.166667 0.833333 107.0695 131.7596 198.6232 348.0886 361.0082 363.5526 -0.333333 -1.000000 0.000000 116.0398 123.8667 205.0867 347.8310 350.7576 377.3751 PHonon/examples/GRID_example/reference_3/output.6.10000644000175000017500000002347612341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.43s CPU 0.80s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-04 iter # 2 total cpu time : 1.1 secs av.it.: 8.7 thresh= 1.440E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.318E-04 iter # 3 total cpu time : 1.3 secs av.it.: 7.6 thresh= 2.705E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.635E-06 iter # 4 total cpu time : 1.4 secs av.it.: 8.3 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.285E-09 iter # 5 total cpu time : 1.6 secs av.it.: 8.5 thresh= 7.270E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.986E-10 iter # 6 total cpu time : 1.8 secs av.it.: 8.6 thresh= 1.996E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-11 iter # 7 total cpu time : 2.0 secs av.it.: 8.3 thresh= 3.484E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.205E-12 iter # 8 total cpu time : 2.1 secs av.it.: 8.3 thresh= 1.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.727E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 1.34s CPU 2.24s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.90s CPU 1.39s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.90s CPU 1.39s WALL ( 1 calls) solve_linter : 0.89s CPU 1.36s WALL ( 1 calls) drhodv : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.90s CPU 1.39s WALL ( 1 calls) solve_linter : 0.89s CPU 1.36s WALL ( 1 calls) solve_linter : 0.89s CPU 1.36s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 160 calls) cgsolve : 0.70s CPU 0.83s WALL ( 160 calls) incdrhoscf : 0.07s CPU 0.09s WALL ( 160 calls) vpsifft : 0.07s CPU 0.08s WALL ( 140 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.12s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.70s CPU 0.83s WALL ( 160 calls) ch_psi : 0.67s CPU 0.81s WALL ( 1481 calls) ch_psi : 0.67s CPU 0.81s WALL ( 1481 calls) h_psiq : 0.63s CPU 0.75s WALL ( 1481 calls) last : 0.04s CPU 0.05s WALL ( 1481 calls) h_psiq : 0.63s CPU 0.75s WALL ( 1481 calls) firstfft : 0.25s CPU 0.32s WALL ( 5391 calls) secondfft : 0.28s CPU 0.32s WALL ( 5391 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 1481 calls) incdrhoscf : 0.07s CPU 0.09s WALL ( 160 calls) General routines calbec : 0.03s CPU 0.05s WALL ( 3122 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.65s CPU 0.73s WALL ( 13342 calls) davcio : 0.00s CPU 0.01s WALL ( 902 calls) write_rec : 0.01s CPU 0.22s WALL ( 9 calls) PHONON : 1.34s CPU 2.24s WALL This run was terminated on: 10:14:22 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.dyn5.xml0000644000175000017500000015450612341332531021125 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001 -5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000 -1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 2.894062500000000E+002 Al 2.698000000000000E+001 As 7.492000000000000E+001 24 7.500000000000000E-001 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1.029601803680288E-002,-1.350513285906553E-002 -8.359016138921010E-003, 0.000000000000000E+000 2.017198214283890E-001, 0.000000000000000E+000 -1.029601803680288E-002, 1.350513285906553E-002 1.029601803680284E-002, 1.350513285906553E-002 -1.029601803680284E-002,-1.350513285906553E-002 2.761198231213268E-001, 0.000000000000000E+000 -4.953924129186377E-002,-5.022428142411078E-002 -1.227390223164778E-001, 3.788585942296632E-002 3.772909495232843E-002, 3.887023398808102E-002 -1.227390223164778E-001, 3.788585942296632E-002 -4.953924129186377E-002,-5.022428142411078E-002 -3.772909495232843E-002,-3.887023398808100E-002 4.727821230141754E-002, 3.453563513189017E-002 -4.727821230141754E-002,-3.453563513189020E-002 -6.128068822660701E-002,-6.097143312928815E-002 -4.953924129186377E-002, 5.022428142411078E-002 -1.227390223164778E-001,-3.788585942296632E-002 4.727821230141756E-002,-3.453563513189017E-002 -1.227390223164778E-001,-3.788585942296632E-002 -4.953924129186377E-002, 5.022428142411078E-002 -4.727821230141754E-002, 3.453563513189017E-002 3.772909495232842E-002,-3.887023398808102E-002 -3.772909495232844E-002, 3.887023398808102E-002 -6.128068822660702E-002, 6.097143312928811E-002 2.267401208142872E-001, 0.000000000000000E+000 -1.556818843599267E-002, 0.000000000000000E+000 9.677297385036587E-003,-1.147705680493665E-002 -1.556818843599267E-002, 0.000000000000000E+000 2.267401208142872E-001, 0.000000000000000E+000 -9.677297385036587E-003, 1.147705680493665E-002 9.677297385036573E-003, 1.147705680493665E-002 -9.677297385036573E-003,-1.147705680493665E-002 2.573645538475132E-001, 0.000000000000000E+000 -7.500000000000000E-001 7.500000000000000E-001 -2.500000000000000E-001 2.017198214283890E-001,-0.000000000000000E+000 -8.359016138921010E-003,-0.000000000000000E+000 1.029601803680288E-002, 1.350513285906553E-002 -8.359016138921010E-003,-0.000000000000000E+000 2.017198214283890E-001,-0.000000000000000E+000 -1.029601803680288E-002,-1.350513285906553E-002 1.029601803680284E-002,-1.350513285906553E-002 -1.029601803680284E-002, 1.350513285906553E-002 2.761198231213268E-001,-0.000000000000000E+000 -4.953924129186377E-002, 5.022428142411078E-002 -1.227390223164778E-001,-3.788585942296632E-002 3.772909495232843E-002,-3.887023398808102E-002 -1.227390223164778E-001,-3.788585942296632E-002 -4.953924129186377E-002, 5.022428142411078E-002 -3.772909495232843E-002, 3.887023398808100E-002 4.727821230141754E-002,-3.453563513189017E-002 -4.727821230141754E-002, 3.453563513189020E-002 -6.128068822660701E-002, 6.097143312928815E-002 -4.953924129186377E-002,-5.022428142411078E-002 -1.227390223164778E-001, 3.788585942296632E-002 4.727821230141756E-002, 3.453563513189017E-002 -1.227390223164778E-001, 3.788585942296632E-002 -4.953924129186377E-002,-5.022428142411078E-002 -4.727821230141754E-002,-3.453563513189017E-002 3.772909495232842E-002, 3.887023398808102E-002 -3.772909495232844E-002,-3.887023398808102E-002 -6.128068822660702E-002,-6.097143312928811E-002 2.267401208142872E-001,-0.000000000000000E+000 -1.556818843599267E-002,-0.000000000000000E+000 9.677297385036587E-003, 1.147705680493665E-002 -1.556818843599267E-002,-0.000000000000000E+000 2.267401208142872E-001,-0.000000000000000E+000 -9.677297385036587E-003,-1.147705680493665E-002 9.677297385036573E-003,-1.147705680493665E-002 -9.677297385036573E-003, 1.147705680493665E-002 2.573645538475132E-001,-0.000000000000000E+000 2.621012726408771E+000 8.742757385873833E+001 3.520154129306384E-002,-4.915102117388942E-001 2.899930839572823E-016, 4.767008956884742E-016 -3.520154129306471E-002, 4.915102117388953E-001 5.071277583084751E-001, 9.989065540527764E-016 -4.733687147329519E-016, 6.218795586245186E-016 -5.071277583084757E-001, 0.000000000000000E+000 3.804600855674848E+000 1.269078242013296E+002 -3.753408422083662E-001,-1.703574402351551E-001 -3.313444076486087E-001, 1.584138369384328E-001 -3.753408422083646E-001,-1.703574402351556E-001 -4.229568002966729E-001,-1.442310827014599E-015 -2.885678190078130E-001,-2.902668311033699E-001 -4.229568002966724E-001, 0.000000000000000E+000 5.902909678305005E+000 1.968998725880224E+002 8.338735540157576E-002,-1.944575247313773E-001 1.645938343977235E-001, 1.506640980170423E-001 8.338735540157576E-002,-1.944575247313778E-001 -3.766339289248642E-001, 2.648779543060843E-016 4.706466497206589E-001, 5.962049459605986E-001 -3.766339289248637E-001, 0.000000000000000E+000 1.056900239063638E+001 3.525439719579732E+002 -4.767828866160437E-002, 6.657198774431506E-001 1.862934574975500E-015,-6.733488291350412E-015 4.767828866161494E-002,-6.657198774430572E-001 2.335461957888302E-001,-1.542318822995676E-014 8.655576293008816E-015,-7.783824569911468E-015 -2.335461957888488E-001, 0.000000000000000E+000 1.058866039264531E+001 3.531996923233241E+002 -4.861007890267572E-001,-4.632091931537261E-001 1.189573560618833E-002, 8.692429563273077E-002 -4.861007890268097E-001,-4.632091931538000E-001 1.756366300842676E-001,-2.041168611397687E-014 -2.004702444966009E-002, 1.687923458866116E-001 1.756366300842429E-001, 0.000000000000000E+000 1.147810796464896E+001 3.828684697814832E+002 5.662066904582513E-002, 5.671115099156115E-002 -7.327115449619303E-001, 6.468007611531664E-001 5.662066904582767E-002, 5.671115099156159E-002 7.178911921722335E-002, 8.741649906347120E-016 1.470270576959797E-001,-3.761204662079954E-003 7.178911921722343E-002,-0.000000000000000E+000 PHonon/examples/GRID_example/reference_3/output.5.40000644000175000017500000002327212341332531020370 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.46s CPU 0.87s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.538E-06 iter # 2 total cpu time : 1.4 secs av.it.: 8.8 thresh= 3.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05 iter # 3 total cpu time : 1.6 secs av.it.: 8.2 thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.915E-07 iter # 4 total cpu time : 1.7 secs av.it.: 8.2 thresh= 6.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.957E-09 iter # 5 total cpu time : 1.9 secs av.it.: 8.6 thresh= 5.438E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-10 iter # 6 total cpu time : 2.1 secs av.it.: 8.6 thresh= 1.452E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-11 iter # 7 total cpu time : 2.3 secs av.it.: 8.6 thresh= 3.267E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.567E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.27s CPU 2.49s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.81s CPU 1.49s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.13s WALL ( 1 calls) phqscf : 0.81s CPU 1.49s WALL ( 1 calls) solve_linter : 0.80s CPU 1.44s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.81s CPU 1.49s WALL ( 1 calls) solve_linter : 0.80s CPU 1.44s WALL ( 1 calls) solve_linter : 0.80s CPU 1.44s WALL ( 1 calls) dvqpsi_us : 0.02s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 140 calls) cgsolve : 0.62s CPU 0.76s WALL ( 140 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) vpsifft : 0.05s CPU 0.07s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.14s WALL ( 7 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls) dvqpsi_us : 0.02s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.62s CPU 0.76s WALL ( 140 calls) ch_psi : 0.61s CPU 0.73s WALL ( 1309 calls) ch_psi : 0.61s CPU 0.73s WALL ( 1309 calls) h_psiq : 0.56s CPU 0.68s WALL ( 1309 calls) last : 0.04s CPU 0.05s WALL ( 1309 calls) h_psiq : 0.56s CPU 0.68s WALL ( 1309 calls) firstfft : 0.24s CPU 0.28s WALL ( 4704 calls) secondfft : 0.24s CPU 0.29s WALL ( 4704 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 1309 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 2778 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.58s CPU 0.67s WALL ( 11648 calls) davcio : 0.00s CPU 0.01s WALL ( 790 calls) write_rec : 0.01s CPU 0.39s WALL ( 8 calls) PHONON : 1.27s CPU 2.49s WALL This run was terminated on: 10:14:10 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.3.10000644000175000017500000002311612341332531020360 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.38s CPU 0.86s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.569E-04 iter # 2 total cpu time : 1.0 secs av.it.: 8.2 thresh= 1.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-03 iter # 3 total cpu time : 1.1 secs av.it.: 7.4 thresh= 3.197E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.271E-08 iter # 4 total cpu time : 1.1 secs av.it.: 8.0 thresh= 2.296E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.101E-09 iter # 5 total cpu time : 1.2 secs av.it.: 7.4 thresh= 9.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.279E-11 iter # 6 total cpu time : 1.3 secs av.it.: 8.4 thresh= 6.542E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.546E-12 iter # 7 total cpu time : 1.4 secs av.it.: 8.0 thresh= 2.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.091E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.61s CPU 1.48s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.23s CPU 0.56s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.23s CPU 0.56s WALL ( 1 calls) solve_linter : 0.23s CPU 0.52s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.23s CPU 0.56s WALL ( 1 calls) solve_linter : 0.23s CPU 0.52s WALL ( 1 calls) solve_linter : 0.23s CPU 0.52s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) ortho : 0.00s CPU 0.00s WALL ( 35 calls) cgsolve : 0.14s CPU 0.18s WALL ( 35 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 35 calls) vpsifft : 0.01s CPU 0.02s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.08s WALL ( 7 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 7 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 5 calls) cgsolve : 0.14s CPU 0.18s WALL ( 35 calls) ch_psi : 0.13s CPU 0.18s WALL ( 310 calls) ch_psi : 0.13s CPU 0.18s WALL ( 310 calls) h_psiq : 0.12s CPU 0.16s WALL ( 310 calls) last : 0.01s CPU 0.01s WALL ( 310 calls) h_psiq : 0.12s CPU 0.16s WALL ( 310 calls) firstfft : 0.06s CPU 0.07s WALL ( 1123 calls) secondfft : 0.05s CPU 0.07s WALL ( 1123 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 310 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 35 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 660 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.14s CPU 0.16s WALL ( 2806 calls) davcio : 0.00s CPU 0.00s WALL ( 235 calls) write_rec : 0.01s CPU 0.21s WALL ( 8 calls) PHONON : 0.61s CPU 1.48s WALL This run was terminated on: 10:13:24 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. 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1.066670708607020E+001 3.558030497908722E+002 -6.385490873215607E-001, 2.479013943327859E-001 -1.069099297923426E-015, 3.987383674282509E-016 -3.717793056024173E-002,-6.448295307579790E-001 2.831410358440284E-001, 1.721832831015319E-001 1.272212443727830E-016, 6.860858170169615E-017 -6.161745168305407E-002, 0.000000000000000E+000 1.237138618870522E+001 4.126650240382372E+002 -4.740756546163053E-016, 9.815288741952315E-016 4.997188947835809E-001,-8.269844131773019E-001 -6.463426151558993E-016,-2.408039216614714E-016 3.594104112699578E-016, 8.171557527311827E-017 -2.501408833999609E-001, 6.170368716662995E-002 -8.578132354550793E-018, 0.000000000000000E+000 PHonon/examples/GRID_example/reference_3/freq.plot.3.20000644000175000017500000000245312341332531020734 0ustar mbamba 1.5000 133.8679 1.5250 133.6173 1.5500 132.8732 1.5750 131.6581 1.6000 130.0079 1.6250 127.9698 1.6500 125.6000 1.6750 122.9613 1.7000 120.1208 1.7250 117.1480 1.7500 114.1138 1.7750 111.0885 1.8000 108.1421 1.8250 105.3426 1.8500 102.7556 1.8750 100.4431 1.9000 98.4624 1.9250 96.8639 1.9500 95.6899 1.9750 94.9722 2.0000 94.7307 2.0000 348.3080 1.9750 348.3306 1.9500 348.2094 1.9250 348.0920 1.9000 347.9386 1.8750 347.7601 1.8500 347.5705 1.8250 347.3866 1.8000 347.2283 1.7750 347.1180 1.7500 347.0803 1.7250 347.1420 1.7000 347.3311 1.6750 347.6764 1.6500 348.2058 1.6250 348.9454 1.6000 349.9162 1.5750 351.1287 1.5500 352.5671 1.5250 354.1125 1.5000 355.0447 1.5000 358.8469 1.5250 360.0666 1.5500 362.4651 1.5750 365.2928 1.6000 368.3843 1.6250 371.6625 1.6500 375.0659 1.6750 378.5353 1.7000 382.0128 1.7250 385.4411 1.7500 388.7655 1.7750 391.9340 1.8000 394.8987 1.8250 397.6164 1.8500 400.0487 1.8750 402.1622 1.9000 403.9291 1.9250 405.3267 1.9500 406.3373 1.9750 406.9487 2.0000 407.1533 PHonon/examples/GRID_example/reference_3/matdyn.freq.gp0000644000175000017500000000224012341332531021350 0ustar mbamba 0.000000 -0.0000 -0.0000 -0.0000 375.5226 375.5226 410.5592 0.288675 43.1683 43.1683 107.6034 370.8482 370.8482 409.0760 0.577350 66.3257 66.3257 185.2109 364.8283 364.8283 397.2598 2.020726 67.0443 67.0443 216.5470 364.9178 364.9178 385.2994 3.113632 59.6762 59.6762 109.7916 365.7499 365.7499 413.0411 3.402307 77.0403 94.6720 164.0449 357.3661 362.5646 399.8601 4.845683 78.1676 109.4500 203.2480 357.8085 361.4574 377.2359 5.134358 79.6432 109.6508 193.5671 359.9698 360.4717 378.3277 5.423033 62.4269 96.4939 143.8835 365.7934 368.3175 395.7238 6.239530 91.8205 91.8205 187.8469 348.9519 348.9519 410.4873 7.682906 93.1450 119.4852 204.2579 348.6092 349.2730 393.2360 7.971581 93.4505 139.6954 199.4520 344.0481 352.1629 375.6257 9.345949 94.7307 94.7307 218.9013 348.3080 348.3080 407.1533 10.720318 101.3727 118.1266 185.6694 349.3056 360.6579 381.3359 11.008993 107.0695 131.7596 198.6232 348.0886 361.0082 363.5526 12.452369 116.0398 123.8667 205.0867 347.8310 350.7576 377.3751 PHonon/examples/GRID_example/reference_3/output.2.20000644000175000017500000002332012341332531020355 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 0.86s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.514E-04 iter # 2 total cpu time : 1.0 secs av.it.: 7.6 thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.928E-03 iter # 3 total cpu time : 1.1 secs av.it.: 6.2 thresh= 7.699E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-07 iter # 4 total cpu time : 1.3 secs av.it.: 8.2 thresh= 4.705E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.231E-09 iter # 5 total cpu time : 1.4 secs av.it.: 8.1 thresh= 9.072E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-09 iter # 6 total cpu time : 1.5 secs av.it.: 6.9 thresh= 4.642E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.892E-10 iter # 7 total cpu time : 1.6 secs av.it.: 7.5 thresh= 1.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.875E-11 iter # 8 total cpu time : 1.7 secs av.it.: 7.5 thresh= 4.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.372E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.86s CPU 1.81s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.46s CPU 0.88s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.46s CPU 0.88s WALL ( 1 calls) solve_linter : 0.46s CPU 0.84s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.46s CPU 0.88s WALL ( 1 calls) solve_linter : 0.46s CPU 0.84s WALL ( 1 calls) solve_linter : 0.46s CPU 0.84s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.32s CPU 0.39s WALL ( 80 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 80 calls) vpsifft : 0.03s CPU 0.04s WALL ( 70 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.01s CPU 0.10s WALL ( 8 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.32s CPU 0.39s WALL ( 80 calls) ch_psi : 0.30s CPU 0.38s WALL ( 691 calls) ch_psi : 0.30s CPU 0.38s WALL ( 691 calls) h_psiq : 0.28s CPU 0.35s WALL ( 691 calls) last : 0.02s CPU 0.03s WALL ( 691 calls) h_psiq : 0.28s CPU 0.35s WALL ( 691 calls) firstfft : 0.12s CPU 0.14s WALL ( 2414 calls) secondfft : 0.13s CPU 0.15s WALL ( 2414 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 691 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 80 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1462 calls) fft : 0.01s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.31s CPU 0.35s WALL ( 6108 calls) davcio : 0.00s CPU 0.01s WALL ( 482 calls) write_rec : 0.01s CPU 0.25s WALL ( 9 calls) PHONON : 0.86s CPU 1.81s WALL This run was terminated on: 10:13:13 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.7.60000644000175000017500000000247012341332531020371 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/alas.dyn6.xml0000644000175000017500000007276212341332531021131 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 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0.000000000000000E+000 6.938893903907228E-018, 7.067021984418972E-002 -9.225424234838089E-002, 1.387778780781446E-017 -6.938893903907228E-018,-1.068231586656915E-001 0.000000000000000E+000, 1.068231586656916E-001 -7.535878665637552E-002, 0.000000000000000E+000 6.938893903907228E-018,-7.067021984418971E-002 -9.225424234838091E-002, 0.000000000000000E+000 -1.387778780781446E-017, 1.083416471175147E-001 -9.225424234838091E-002, 0.000000000000000E+000 0.000000000000000E+000,-7.067021984418971E-002 -7.535878665637552E-002, 1.387778780781446E-017 -6.938893903907228E-018, 1.068231586656915E-001 2.348711898072937E-001, 1.626303258728257E-019 0.000000000000000E+000,-1.313127913567722E-002 2.638988341081611E-002, 1.626303258728257E-019 -5.551115123125783E-017, 1.313127913567722E-002 2.437221315312819E-001, 1.626303258728257E-019 -5.551115123125783E-017, 1.313127913567722E-002 2.638988341081609E-002, 1.626303258728257E-019 0.000000000000000E+000,-1.313127913567722E-002 2.348711898072937E-001, 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PHonon/examples/GRID_example/reference_3/output.7.50000644000175000017500000000247012341332531020370 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/alas.dyn2.xml0000644000175000017500000005233012341332531021112 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 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-4.600408033338330E-002,-2.946672544055425E-002 -5.848761946720495E-002, 1.650897783840254E-001 -4.600408033338330E-002,-2.946672544055425E-002 -4.600408033338332E-002,-2.946672544055425E-002 -4.600408033338330E-002,-2.946672544055425E-002 -5.848761946720496E-002, 1.650897783840255E-001 -5.848761946720495E-002,-1.650897783840256E-001 -4.600408033338330E-002, 2.946672544055422E-002 -4.600408033338331E-002, 2.946672544055425E-002 -4.600408033338330E-002, 2.946672544055422E-002 -5.848761946720495E-002,-1.650897783840256E-001 -4.600408033338330E-002, 2.946672544055425E-002 -4.600408033338332E-002, 2.946672544055422E-002 -4.600408033338330E-002, 2.946672544055422E-002 -5.848761946720496E-002,-1.650897783840255E-001 2.311425770988788E-001, 7.709882115452476E-019 2.106188619607932E-002, 7.709882115452476E-019 2.106188619607932E-002, 7.709882115452476E-019 2.106188619607932E-002, 7.709882115452476E-019 2.311425770988788E-001, 7.709882115452476E-019 2.106188619607932E-002, 7.709882115452476E-019 2.106188619607932E-002, 7.709882115452476E-019 2.106188619607932E-002, 7.709882115452476E-019 2.311425770988788E-001, 7.709882115452476E-019 -2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001 2.320271161505914E-001,-0.000000000000000E+000 2.547007196616081E-002,-0.000000000000000E+000 2.547007196616081E-002,-0.000000000000000E+000 2.547007196616081E-002,-0.000000000000000E+000 2.320271161505914E-001,-0.000000000000000E+000 2.547007196616081E-002,-0.000000000000000E+000 2.547007196616080E-002,-0.000000000000000E+000 2.547007196616079E-002,-0.000000000000000E+000 2.320271161505915E-001,-0.000000000000000E+000 -5.848761946720495E-002,-1.650897783840255E-001 -4.600408033338330E-002, 2.946672544055422E-002 -4.600408033338331E-002, 2.946672544055422E-002 -4.600408033338330E-002, 2.946672544055425E-002 -5.848761946720495E-002,-1.650897783840254E-001 -4.600408033338330E-002, 2.946672544055425E-002 -4.600408033338332E-002, 2.946672544055425E-002 -4.600408033338330E-002, 2.946672544055425E-002 -5.848761946720496E-002,-1.650897783840255E-001 -5.848761946720495E-002, 1.650897783840256E-001 -4.600408033338330E-002,-2.946672544055422E-002 -4.600408033338331E-002,-2.946672544055425E-002 -4.600408033338330E-002,-2.946672544055422E-002 -5.848761946720495E-002, 1.650897783840256E-001 -4.600408033338330E-002,-2.946672544055425E-002 -4.600408033338332E-002,-2.946672544055422E-002 -4.600408033338330E-002,-2.946672544055422E-002 -5.848761946720496E-002, 1.650897783840255E-001 2.311425770988788E-001,-7.709882115452476E-019 2.106188619607932E-002,-7.709882115452476E-019 2.106188619607932E-002,-7.709882115452476E-019 2.106188619607932E-002,-7.709882115452476E-019 2.311425770988788E-001,-7.709882115452476E-019 2.106188619607932E-002,-7.709882115452476E-019 2.106188619607932E-002,-7.709882115452476E-019 2.106188619607932E-002,-7.709882115452476E-019 2.311425770988788E-001,-7.709882115452476E-019 1.761296850586701E+000 5.875053903413078E+001 1.543200259459197E-001, 4.781435675432197E-001 7.993904265274709E-002, 4.733709801585807E-001 -7.438098329317319E-002,-4.772587384638140E-003 1.889307734912155E-001, 4.781915540756432E-001 1.126565138412109E-001, 4.781915540756424E-001 -7.627425965000414E-002, 0.000000000000000E+000 1.761296850586713E+000 5.875053903413117E+001 -2.668693234140199E-001, 4.456320752891992E-002 2.977308442992908E-001, 8.079025802611699E-002 5.646001677133112E-001, 3.622705049719852E-002 -2.696199815088037E-001, 6.299742725669470E-002 3.093513883756493E-001, 6.299742725669426E-002 5.789713698844549E-001, 0.000000000000000E+000 4.534046729397987E+000 1.512395194877780E+002 -2.045977358981375E-001,-2.900542680961563E-001 2.045977358981385E-001, 2.900542680961566E-001 -2.045977358981377E-001,-2.900542680961567E-001 -4.553478026277191E-001, 3.725673528663331E-016 4.553478026277198E-001, 1.016893595150243E-017 -4.553478026277181E-001, 0.000000000000000E+000 1.100483597521796E+001 3.670818154877653E+002 -4.945356934759521E-001,-5.133898190357543E-001 -3.094596979166507E-001,-5.015145879955291E-001 1.850759955593011E-001, 1.187523104022612E-002 1.852386123413548E-001, 1.691481381116323E-001 1.199762909340742E-001, 1.691481381116325E-001 -6.526232140728078E-002, 0.000000000000000E+000 1.100483597521796E+001 3.670818154877653E+002 -2.732704638645697E-001, 1.019603943196452E-001 4.727335337246901E-001, 1.498270547232976E-001 7.460039975892599E-001, 4.786666040365159E-002 9.366927039359348E-002,-4.196393070168084E-002 -1.693899800221997E-001,-4.196393070168097E-002 -2.630592504157935E-001, 0.000000000000000E+000 1.213655491906337E+001 4.048318960400055E+002 -3.204041222512798E-001,-4.542307507295943E-001 3.204041222512790E-001, 4.542307507295943E-001 -3.204041222512790E-001,-4.542307507295941E-001 1.560415229012774E-001, 3.540805992075178E-017 -1.560415229012769E-001,-1.416322396830071E-016 1.560415229012774E-001,-0.000000000000000E+000 PHonon/examples/GRID_example/reference_3/output.8.30000644000175000017500000002272412341332531020373 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 2.09s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.3 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.895E-06 iter # 2 total cpu time : 2.8 secs av.it.: 9.0 thresh= 2.428E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.654E-06 iter # 3 total cpu time : 3.3 secs av.it.: 8.3 thresh= 1.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.509E-10 iter # 4 total cpu time : 3.7 secs av.it.: 8.0 thresh= 2.917E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.617E-11 iter # 5 total cpu time : 3.9 secs av.it.: 8.0 thresh= 7.494E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.036E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.67s CPU 4.53s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.27s CPU 2.17s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.27s WALL ( 1 calls) phqscf : 0.27s CPU 2.17s WALL ( 1 calls) solve_linter : 0.27s CPU 1.87s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.27s CPU 2.17s WALL ( 1 calls) solve_linter : 0.27s CPU 1.87s WALL ( 1 calls) solve_linter : 0.27s CPU 1.87s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.19s CPU 0.22s WALL ( 40 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 40 calls) vpsifft : 0.01s CPU 0.02s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.82s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.19s CPU 0.22s WALL ( 40 calls) ch_psi : 0.18s CPU 0.21s WALL ( 356 calls) ch_psi : 0.18s CPU 0.21s WALL ( 356 calls) h_psiq : 0.17s CPU 0.19s WALL ( 356 calls) last : 0.01s CPU 0.01s WALL ( 356 calls) h_psiq : 0.17s CPU 0.19s WALL ( 356 calls) firstfft : 0.07s CPU 0.08s WALL ( 1295 calls) secondfft : 0.07s CPU 0.08s WALL ( 1295 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 356 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 776 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.17s CPU 0.19s WALL ( 3230 calls) davcio : 0.00s CPU 0.00s WALL ( 242 calls) write_rec : 0.01s CPU 1.05s WALL ( 6 calls) PHONON : 0.67s CPU 4.53s WALL This run was terminated on: 10:15:15 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.3.30000644000175000017500000002230612341332531020362 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.37s CPU 0.79s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06 iter # 2 total cpu time : 1.0 secs av.it.: 9.0 thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-07 iter # 3 total cpu time : 1.1 secs av.it.: 9.0 thresh= 3.610E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.957E-11 iter # 4 total cpu time : 1.2 secs av.it.: 9.2 thresh= 9.464E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.974E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.62s CPU 1.36s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.25s CPU 0.51s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.25s CPU 0.51s WALL ( 1 calls) solve_linter : 0.24s CPU 0.46s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.51s WALL ( 1 calls) solve_linter : 0.24s CPU 0.46s WALL ( 1 calls) solve_linter : 0.24s CPU 0.46s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.17s CPU 0.21s WALL ( 40 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) vpsifft : 0.01s CPU 0.02s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.06s WALL ( 4 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.17s CPU 0.21s WALL ( 40 calls) ch_psi : 0.17s CPU 0.21s WALL ( 392 calls) ch_psi : 0.17s CPU 0.21s WALL ( 392 calls) h_psiq : 0.16s CPU 0.19s WALL ( 392 calls) last : 0.01s CPU 0.01s WALL ( 392 calls) h_psiq : 0.16s CPU 0.19s WALL ( 392 calls) firstfft : 0.06s CPU 0.08s WALL ( 1390 calls) secondfft : 0.07s CPU 0.08s WALL ( 1390 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 392 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 844 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.16s CPU 0.18s WALL ( 3420 calls) davcio : 0.00s CPU 0.00s WALL ( 186 calls) write_rec : 0.00s CPU 0.16s WALL ( 5 calls) PHONON : 0.62s CPU 1.36s WALL This run was terminated on: 10:13:30 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.1.30000644000175000017500000000327212341332531020733 0ustar mbamba 0.0000 -0.0000 0.0250 4.8357 0.0500 9.6591 0.0750 14.4579 0.1000 19.2199 0.1250 23.9329 0.1500 28.5847 0.1750 33.1631 0.2000 37.6562 0.2250 42.0516 0.2500 46.3375 0.2750 50.5012 0.3000 54.5314 0.3250 58.4159 0.3500 62.1426 0.3750 65.6999 0.4000 69.0766 0.4250 72.2618 0.4500 75.2454 0.4750 78.0184 0.5000 80.5729 0.5250 82.9028 0.5500 85.0041 0.5750 86.8752 0.6000 88.5173 0.6250 89.9348 0.6500 91.1354 0.6750 92.1300 0.7000 92.9329 0.7250 93.5611 0.7500 94.0340 0.7750 94.3726 0.8000 94.5989 0.8250 94.7352 0.8500 94.8028 0.8750 94.8221 0.9000 94.8112 0.9250 94.7857 0.9500 94.7583 0.9750 94.7380 1.0000 94.7307 1.0000 348.3080 0.9750 348.2886 0.9500 348.2321 0.9250 348.1445 0.9000 348.0351 0.8750 347.9168 0.8500 347.8049 0.8250 347.7175 0.8000 347.6735 0.7750 347.6929 0.7500 347.7953 0.7250 347.9988 0.7000 348.3197 0.6750 348.7709 0.6500 349.3615 0.6250 350.0964 0.6000 350.9756 0.5750 351.9943 0.5500 353.1429 0.5250 354.4077 0.5000 355.7711 0.4750 357.2128 0.4500 358.7104 0.4250 360.2402 0.4000 361.7784 0.3750 363.3018 0.3500 364.7888 0.3250 366.2195 0.3000 367.5768 0.2750 368.8463 0.2500 370.0168 0.2250 371.0798 0.2000 372.0299 0.1750 372.8641 0.1500 373.5815 0.1250 374.1829 0.1000 374.6700 0.0750 375.0453 0.0500 375.3113 0.0250 375.4699 0.0000 375.5226 PHonon/examples/GRID_example/reference_3/output.6.60000644000175000017500000002266212341332531020375 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' To be done Compute atoms: 2, PHONON : 0.42s CPU 0.85s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-06 iter # 2 total cpu time : 1.1 secs av.it.: 8.4 thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.177E-07 iter # 3 total cpu time : 1.3 secs av.it.: 8.1 thresh= 7.859E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-10 iter # 4 total cpu time : 1.5 secs av.it.: 7.9 thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.172E-11 iter # 5 total cpu time : 1.7 secs av.it.: 7.9 thresh= 3.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.886E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.98s CPU 1.84s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.56s CPU 0.93s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.56s CPU 0.93s WALL ( 1 calls) solve_linter : 0.56s CPU 0.86s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 0.56s CPU 0.93s WALL ( 1 calls) solve_linter : 0.56s CPU 0.86s WALL ( 1 calls) solve_linter : 0.56s CPU 0.86s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.43s CPU 0.51s WALL ( 100 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) vpsifft : 0.04s CPU 0.05s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.08s WALL ( 5 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.43s CPU 0.51s WALL ( 100 calls) ch_psi : 0.41s CPU 0.49s WALL ( 927 calls) ch_psi : 0.41s CPU 0.49s WALL ( 927 calls) h_psiq : 0.38s CPU 0.46s WALL ( 927 calls) last : 0.03s CPU 0.03s WALL ( 927 calls) h_psiq : 0.38s CPU 0.46s WALL ( 927 calls) firstfft : 0.16s CPU 0.19s WALL ( 3200 calls) secondfft : 0.17s CPU 0.20s WALL ( 3200 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 927 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 2014 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.39s CPU 0.45s WALL ( 8000 calls) davcio : 0.00s CPU 0.01s WALL ( 566 calls) write_rec : 0.01s CPU 0.20s WALL ( 6 calls) PHONON : 0.98s CPU 1.84s WALL This run was terminated on: 10:14:50 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.7.20000644000175000017500000002273612341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 1, PHONON : 0.36s CPU 0.84s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.349E-05 iter # 2 total cpu time : 0.9 secs av.it.: 8.7 thresh= 3.673E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.537E-06 iter # 3 total cpu time : 1.0 secs av.it.: 8.0 thresh= 2.745E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.816E-08 iter # 4 total cpu time : 1.1 secs av.it.: 8.3 thresh= 1.348E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.778E-10 iter # 5 total cpu time : 1.1 secs av.it.: 7.7 thresh= 1.333E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.004E-12 iter # 6 total cpu time : 1.2 secs av.it.: 8.0 thresh= 1.002E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.538E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.52s CPU 1.34s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.16s CPU 0.42s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.08s WALL ( 1 calls) phqscf : 0.16s CPU 0.42s WALL ( 1 calls) solve_linter : 0.15s CPU 0.38s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.16s CPU 0.42s WALL ( 1 calls) solve_linter : 0.15s CPU 0.38s WALL ( 1 calls) solve_linter : 0.15s CPU 0.38s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) ortho : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 0.09s CPU 0.10s WALL ( 18 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 18 calls) vpsifft : 0.01s CPU 0.01s WALL ( 15 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.06s WALL ( 6 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 6 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 3 calls) cgsolve : 0.09s CPU 0.10s WALL ( 18 calls) ch_psi : 0.09s CPU 0.10s WALL ( 163 calls) ch_psi : 0.09s CPU 0.10s WALL ( 163 calls) h_psiq : 0.08s CPU 0.09s WALL ( 163 calls) last : 0.00s CPU 0.01s WALL ( 163 calls) h_psiq : 0.08s CPU 0.09s WALL ( 163 calls) firstfft : 0.03s CPU 0.04s WALL ( 582 calls) secondfft : 0.04s CPU 0.04s WALL ( 582 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 163 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 18 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 350 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) fftw : 0.08s CPU 0.09s WALL ( 1452 calls) davcio : 0.00s CPU 0.00s WALL ( 134 calls) write_rec : 0.01s CPU 0.20s WALL ( 7 calls) PHONON : 0.52s CPU 1.34s WALL This run was terminated on: 10:14:54 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.7.30000644000175000017500000002253612341332531020373 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, PHONON : 0.38s CPU 0.77s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06 iter # 2 total cpu time : 0.9 secs av.it.: 9.5 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.372E-07 iter # 3 total cpu time : 1.0 secs av.it.: 9.3 thresh= 9.150E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-10 iter # 4 total cpu time : 1.1 secs av.it.: 9.3 thresh= 1.032E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.022E-12 iter # 5 total cpu time : 1.2 secs av.it.: 9.0 thresh= 1.422E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.61s CPU 1.36s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.24s CPU 0.53s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.24s CPU 0.53s WALL ( 1 calls) solve_linter : 0.23s CPU 0.47s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.24s CPU 0.53s WALL ( 1 calls) solve_linter : 0.23s CPU 0.47s WALL ( 1 calls) solve_linter : 0.23s CPU 0.47s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.17s CPU 0.18s WALL ( 30 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 24 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.09s WALL ( 5 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.17s CPU 0.18s WALL ( 30 calls) ch_psi : 0.16s CPU 0.17s WALL ( 294 calls) ch_psi : 0.16s CPU 0.17s WALL ( 294 calls) h_psiq : 0.15s CPU 0.16s WALL ( 294 calls) last : 0.01s CPU 0.01s WALL ( 294 calls) h_psiq : 0.15s CPU 0.16s WALL ( 294 calls) firstfft : 0.07s CPU 0.07s WALL ( 1081 calls) secondfft : 0.06s CPU 0.07s WALL ( 1081 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 294 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 30 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 624 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.15s CPU 0.16s WALL ( 2642 calls) davcio : 0.00s CPU 0.00s WALL ( 152 calls) write_rec : 0.01s CPU 0.19s WALL ( 6 calls) PHONON : 0.61s CPU 1.36s WALL This run was terminated on: 10:14:58 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.1.10000644000175000017500000002244112341332531020356 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:12:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 2, PHONON : 0.24s CPU 0.67s WALL Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.662E-07 iter # 2 total cpu time : 0.9 secs av.it.: 9.7 thresh= 6.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-08 iter # 3 total cpu time : 1.0 secs av.it.: 9.7 thresh= 1.508E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-11 iter # 4 total cpu time : 1.1 secs av.it.: 9.5 thresh= 6.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.184E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.55s CPU 1.35s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 0.31s CPU 0.60s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.08s WALL ( 1 calls) phqscf : 0.31s CPU 0.60s WALL ( 1 calls) solve_linter : 0.24s CPU 0.48s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) add_zstar_ue : 0.06s CPU 0.07s WALL ( 1 calls) phqscf : 0.31s CPU 0.60s WALL ( 1 calls) solve_linter : 0.24s CPU 0.48s WALL ( 1 calls) solve_linter : 0.24s CPU 0.48s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.18s CPU 0.21s WALL ( 30 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 24 calls) vpsifft : 0.01s CPU 0.01s WALL ( 18 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 12 calls) mix_pot : 0.00s CPU 0.08s WALL ( 4 calls) psymdvscf : 0.09s CPU 0.09s WALL ( 4 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 6 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.18s CPU 0.21s WALL ( 30 calls) ch_psi : 0.17s CPU 0.20s WALL ( 365 calls) ch_psi : 0.17s CPU 0.20s WALL ( 365 calls) h_psiq : 0.16s CPU 0.19s WALL ( 365 calls) last : 0.01s CPU 0.01s WALL ( 365 calls) h_psiq : 0.16s CPU 0.19s WALL ( 365 calls) firstfft : 0.06s CPU 0.08s WALL ( 1322 calls) secondfft : 0.07s CPU 0.08s WALL ( 1322 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 365 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 24 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 768 calls) fft : 0.01s CPU 0.01s WALL ( 39 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.15s CPU 0.17s WALL ( 3028 calls) davcio : 0.00s CPU 0.00s WALL ( 124 calls) write_rec : 0.01s CPU 0.17s WALL ( 5 calls) PHONON : 0.55s CPU 1.35s WALL This run was terminated on: 10:12:56 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.5.10000644000175000017500000000327212341332531020735 0ustar mbamba 3.4142 -0.0000 3.4359 8.5477 3.4575 17.0775 3.4792 25.5733 3.5008 34.0174 3.5225 42.3933 3.5441 50.6850 3.5658 58.8773 3.5874 66.9557 3.6091 74.9066 3.6307 82.7175 3.6524 90.3769 3.6740 97.8744 3.6957 105.2008 3.7173 112.3479 3.7390 119.3086 3.7606 126.0769 3.7823 132.6477 3.8039 139.0164 3.8256 145.1793 3.8472 151.1330 3.8689 156.8742 3.8905 162.3997 3.9122 167.7058 3.9338 172.7886 3.9555 177.6432 3.9771 182.2639 3.9988 186.6436 4.0204 190.7742 4.0421 194.6462 4.0637 198.2487 4.0854 201.5696 4.1070 204.5955 4.1287 207.3124 4.1503 209.7058 4.1720 211.7613 4.1936 213.4652 4.2153 214.8049 4.2369 215.7699 4.2586 216.3523 4.2802 216.5470 4.2802 385.2994 4.2586 385.3911 4.2369 385.6639 4.2153 386.1116 4.1936 386.7239 4.1720 387.4874 4.1503 388.3856 4.1287 389.4005 4.1070 390.5124 4.0854 391.7010 4.0637 392.9463 4.0421 394.2284 4.0204 395.5285 3.9988 396.8290 3.9771 398.1138 3.9555 399.3683 3.9338 400.5799 3.9122 401.7377 3.8905 402.8324 3.8689 403.8570 3.8472 404.8058 3.8256 405.6750 3.8039 406.4626 3.7823 407.1678 3.7606 407.7916 3.7390 408.3359 3.7173 408.8041 3.6957 409.2004 3.6740 409.5301 3.6524 409.7989 3.6307 410.0132 3.6091 410.1798 3.5874 410.3055 3.5658 410.3971 3.5441 410.4612 3.5225 410.5038 3.5008 410.5305 3.4792 410.5461 3.4575 410.5543 3.4359 410.5581 3.4142 410.5592 PHonon/examples/GRID_example/reference_3/output.5.50000644000175000017500000002266212341332531020373 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, PHONON : 0.51s CPU 2.68s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.375E-06 iter # 2 total cpu time : 3.0 secs av.it.: 8.4 thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.986E-07 iter # 3 total cpu time : 3.2 secs av.it.: 8.2 thresh= 4.457E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.731E-10 iter # 4 total cpu time : 3.4 secs av.it.: 7.8 thresh= 2.594E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.803E-11 iter # 5 total cpu time : 3.6 secs av.it.: 7.5 thresh= 4.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.596E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.09s CPU 3.75s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.05s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.58s CPU 0.96s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.11s WALL ( 1 calls) phqscf : 0.58s CPU 0.96s WALL ( 1 calls) solve_linter : 0.57s CPU 0.91s WALL ( 1 calls) drhodv : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.58s CPU 0.96s WALL ( 1 calls) solve_linter : 0.57s CPU 0.91s WALL ( 1 calls) solve_linter : 0.57s CPU 0.91s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.43s CPU 0.51s WALL ( 100 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) vpsifft : 0.04s CPU 0.05s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.09s WALL ( 5 calls) psymdvscf : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.43s CPU 0.51s WALL ( 100 calls) ch_psi : 0.42s CPU 0.50s WALL ( 904 calls) ch_psi : 0.42s CPU 0.50s WALL ( 904 calls) h_psiq : 0.40s CPU 0.46s WALL ( 904 calls) last : 0.02s CPU 0.03s WALL ( 904 calls) h_psiq : 0.40s CPU 0.46s WALL ( 904 calls) firstfft : 0.16s CPU 0.19s WALL ( 3084 calls) secondfft : 0.18s CPU 0.20s WALL ( 3084 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 904 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 1968 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.42s CPU 0.46s WALL ( 7768 calls) davcio : 0.00s CPU 0.00s WALL ( 566 calls) write_rec : 0.01s CPU 0.21s WALL ( 6 calls) PHONON : 1.09s CPU 3.75s WALL This run was terminated on: 10:14:15 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.4.40000644000175000017500000002276212341332531020372 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.42s CPU 0.74s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 0.9 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-07 iter # 3 total cpu time : 1.1 secs av.it.: 8.3 thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.599E-10 iter # 4 total cpu time : 1.2 secs av.it.: 7.9 thresh= 2.569E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.114E-11 iter # 5 total cpu time : 1.3 secs av.it.: 7.8 thresh= 4.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.763E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.79s CPU 1.40s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.37s CPU 0.61s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.37s CPU 0.61s WALL ( 1 calls) solve_linter : 0.36s CPU 0.57s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.37s CPU 0.61s WALL ( 1 calls) solve_linter : 0.36s CPU 0.57s WALL ( 1 calls) solve_linter : 0.36s CPU 0.57s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 60 calls) cgsolve : 0.28s CPU 0.31s WALL ( 60 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 60 calls) vpsifft : 0.02s CPU 0.03s WALL ( 48 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.06s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.28s CPU 0.31s WALL ( 60 calls) ch_psi : 0.27s CPU 0.30s WALL ( 535 calls) ch_psi : 0.27s CPU 0.30s WALL ( 535 calls) h_psiq : 0.25s CPU 0.27s WALL ( 535 calls) last : 0.02s CPU 0.02s WALL ( 535 calls) h_psiq : 0.25s CPU 0.27s WALL ( 535 calls) firstfft : 0.11s CPU 0.11s WALL ( 1862 calls) secondfft : 0.11s CPU 0.12s WALL ( 1862 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 535 calls) incdrhoscf : 0.03s CPU 0.03s WALL ( 60 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 1166 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.25s CPU 0.27s WALL ( 4684 calls) davcio : 0.00s CPU 0.00s WALL ( 350 calls) write_rec : 0.01s CPU 0.14s WALL ( 6 calls) PHONON : 0.79s CPU 1.40s WALL This run was terminated on: 10:13:50 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.8.50000644000175000017500000002272412341332531020375 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU 1.05s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 1.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05 iter # 2 total cpu time : 1.2 secs av.it.: 9.1 thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-05 iter # 3 total cpu time : 1.3 secs av.it.: 8.3 thresh= 3.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-09 iter # 4 total cpu time : 1.4 secs av.it.: 8.8 thresh= 3.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.698E-11 iter # 5 total cpu time : 1.5 secs av.it.: 8.8 thresh= 7.549E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.69s CPU 1.67s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.27s CPU 0.55s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.08s WALL ( 1 calls) phqscf : 0.27s CPU 0.55s WALL ( 1 calls) solve_linter : 0.27s CPU 0.51s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.27s CPU 0.55s WALL ( 1 calls) solve_linter : 0.27s CPU 0.51s WALL ( 1 calls) solve_linter : 0.27s CPU 0.51s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.20s CPU 0.23s WALL ( 40 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) vpsifft : 0.01s CPU 0.02s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.06s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.20s CPU 0.23s WALL ( 40 calls) ch_psi : 0.19s CPU 0.22s WALL ( 374 calls) ch_psi : 0.19s CPU 0.22s WALL ( 374 calls) h_psiq : 0.18s CPU 0.20s WALL ( 374 calls) last : 0.01s CPU 0.01s WALL ( 374 calls) h_psiq : 0.18s CPU 0.20s WALL ( 374 calls) firstfft : 0.08s CPU 0.08s WALL ( 1371 calls) secondfft : 0.08s CPU 0.09s WALL ( 1371 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 374 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 812 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.18s CPU 0.20s WALL ( 3382 calls) davcio : 0.00s CPU 0.00s WALL ( 242 calls) write_rec : 0.00s CPU 0.19s WALL ( 6 calls) PHONON : 0.69s CPU 1.68s WALL This run was terminated on: 10:15:24 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.2.20000644000175000017500000000245312341332531020733 0ustar mbamba 1.0000 94.7307 1.0250 94.9722 1.0500 95.6899 1.0750 96.8639 1.1000 98.4624 1.1250 100.4431 1.1500 102.7556 1.1750 105.3426 1.2000 108.1421 1.2250 111.0885 1.2500 114.1138 1.2750 117.1480 1.3000 120.1208 1.3250 122.9613 1.3500 125.6000 1.3750 127.9698 1.4000 130.0079 1.4250 131.6581 1.4500 132.8732 1.4750 133.6173 1.5000 133.8679 1.5000 355.0447 1.4750 354.1125 1.4500 352.5671 1.4250 351.1287 1.4000 349.9162 1.3750 348.9454 1.3500 348.2058 1.3250 347.6764 1.3000 347.3311 1.2750 347.1420 1.2500 347.0803 1.2250 347.1180 1.2000 347.2283 1.1750 347.3866 1.1500 347.5705 1.1250 347.7601 1.1000 347.9386 1.0750 348.0920 1.0500 348.2094 1.0250 348.3306 1.0000 348.3080 1.0000 407.1533 1.0250 406.9487 1.0500 406.3373 1.0750 405.3267 1.1000 403.9291 1.1250 402.1622 1.1500 400.0487 1.1750 397.6164 1.2000 394.8987 1.2250 391.9340 1.2500 388.7655 1.2750 385.4411 1.3000 382.0128 1.3250 378.5353 1.3500 375.0659 1.3750 371.6625 1.4000 368.3843 1.4250 365.2928 1.4500 362.4651 1.4750 360.0666 1.5000 358.8469 PHonon/examples/GRID_example/reference_3/output.2.40000644000175000017500000002251012341332531020357 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 To be done Compute atoms: 1, PHONON : 0.40s CPU 0.83s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-07 iter # 2 total cpu time : 1.2 secs av.it.: 9.4 thresh= 3.329E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.514E-09 iter # 3 total cpu time : 1.4 secs av.it.: 9.2 thresh= 6.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-10 iter # 4 total cpu time : 1.6 secs av.it.: 9.1 thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.943E-12 iter # 5 total cpu time : 1.7 secs av.it.: 8.8 thresh= 2.635E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.03s CPU 1.86s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.62s CPU 0.98s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.62s CPU 0.98s WALL ( 1 calls) solve_linter : 0.62s CPU 0.93s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.62s CPU 0.98s WALL ( 1 calls) solve_linter : 0.62s CPU 0.93s WALL ( 1 calls) solve_linter : 0.62s CPU 0.93s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.47s CPU 0.55s WALL ( 100 calls) incdrhoscf : 0.06s CPU 0.06s WALL ( 100 calls) vpsifft : 0.04s CPU 0.04s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.01s CPU 0.10s WALL ( 5 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.47s CPU 0.55s WALL ( 100 calls) ch_psi : 0.45s CPU 0.53s WALL ( 979 calls) ch_psi : 0.45s CPU 0.53s WALL ( 979 calls) h_psiq : 0.43s CPU 0.49s WALL ( 979 calls) last : 0.02s CPU 0.04s WALL ( 979 calls) h_psiq : 0.43s CPU 0.49s WALL ( 979 calls) firstfft : 0.18s CPU 0.21s WALL ( 3478 calls) secondfft : 0.18s CPU 0.21s WALL ( 3478 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 979 calls) incdrhoscf : 0.06s CPU 0.06s WALL ( 100 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 2078 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.44s CPU 0.48s WALL ( 8556 calls) davcio : 0.00s CPU 0.01s WALL ( 446 calls) write_rec : 0.01s CPU 0.17s WALL ( 6 calls) PHONON : 1.03s CPU 1.86s WALL This run was terminated on: 10:13:19 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.2.10000644000175000017500000002332012341332531020354 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.40s CPU 0.84s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03 iter # 2 total cpu time : 1.0 secs av.it.: 7.6 thresh= 5.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-02 iter # 3 total cpu time : 1.1 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.316E-06 iter # 4 total cpu time : 1.2 secs av.it.: 7.2 thresh= 2.513E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.363E-07 iter # 5 total cpu time : 1.3 secs av.it.: 7.6 thresh= 3.692E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.190E-09 iter # 6 total cpu time : 1.4 secs av.it.: 7.0 thresh= 5.648E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.247E-10 iter # 7 total cpu time : 1.5 secs av.it.: 7.1 thresh= 2.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-11 iter # 8 total cpu time : 1.6 secs av.it.: 7.2 thresh= 6.113E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.416E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.88s CPU 1.79s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.48s CPU 0.88s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.07s WALL ( 1 calls) phqscf : 0.48s CPU 0.88s WALL ( 1 calls) solve_linter : 0.47s CPU 0.84s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.48s CPU 0.88s WALL ( 1 calls) solve_linter : 0.47s CPU 0.84s WALL ( 1 calls) solve_linter : 0.47s CPU 0.84s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 10 calls) ortho : 0.00s CPU 0.00s WALL ( 80 calls) cgsolve : 0.34s CPU 0.39s WALL ( 80 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 80 calls) vpsifft : 0.03s CPU 0.04s WALL ( 70 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.10s WALL ( 8 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 8 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 10 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 10 calls) cgsolve : 0.34s CPU 0.39s WALL ( 80 calls) ch_psi : 0.33s CPU 0.38s WALL ( 677 calls) ch_psi : 0.33s CPU 0.38s WALL ( 677 calls) h_psiq : 0.31s CPU 0.35s WALL ( 677 calls) last : 0.02s CPU 0.03s WALL ( 677 calls) h_psiq : 0.31s CPU 0.35s WALL ( 677 calls) firstfft : 0.14s CPU 0.14s WALL ( 2395 calls) secondfft : 0.13s CPU 0.15s WALL ( 2395 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 677 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 80 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 1434 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 16 calls) fftw : 0.32s CPU 0.35s WALL ( 6070 calls) davcio : 0.00s CPU 0.01s WALL ( 482 calls) write_rec : 0.01s CPU 0.25s WALL ( 9 calls) PHONON : 0.88s CPU 1.79s WALL This run was terminated on: 10:13:10 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.scf.out0000644000175000017500000002603712341332531021025 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:12:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 157, 4) NL pseudopotentials 0.02 Mb ( 157, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 157, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.49 Mb ( 4000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.97731578 Ry Harris-Foulkes estimate = -17.00947402 Ry estimated scf accuracy < 0.07330286 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98748643 Ry Harris-Foulkes estimate = -16.98977476 Ry estimated scf accuracy < 0.00533810 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98876481 Ry Harris-Foulkes estimate = -16.98878218 Ry estimated scf accuracy < 0.00026520 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877360 Ry Harris-Foulkes estimate = -16.98877706 Ry estimated scf accuracy < 0.00000662 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877670 Ry Harris-Foulkes estimate = -16.98877687 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 highest occupied level (ev): 4.6972 ! total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42291844 Ry hartree contribution = 1.56208898 Ry xc contribution = -4.83631829 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.09 -0.00003459 0.00000000 0.00000000 -5.09 0.00 0.00 0.00000000 -0.00003459 -0.00000000 0.00 -5.09 -0.00 0.00000000 -0.00000000 -0.00003459 0.00 -0.00 -5.09 Writing output data file alas.save init_run : 0.05s CPU 0.06s WALL ( 1 calls) electrons : 0.06s CPU 0.14s WALL ( 1 calls) forces : 0.00s CPU 0.01s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.04s WALL ( 8 calls) sum_band : 0.01s CPU 0.01s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls) cegterg : 0.03s CPU 0.03s WALL ( 16 calls) Called by *egterg: h_psi : 0.03s CPU 0.03s WALL ( 49 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 45 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 53 calls) fft : 0.01s CPU 0.00s WALL ( 38 calls) fftw : 0.03s CPU 0.03s WALL ( 454 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 492 calls) PWSCF : 0.18s CPU 0.37s WALL This run was terminated on: 10:12:45 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.2.30000644000175000017500000002251012341332531020356 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 2, PHONON : 0.38s CPU 0.83s WALL Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06 iter # 2 total cpu time : 1.2 secs av.it.: 9.3 thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.097E-08 iter # 3 total cpu time : 1.4 secs av.it.: 9.2 thresh= 3.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.893E-11 iter # 4 total cpu time : 1.6 secs av.it.: 9.2 thresh= 9.430E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.656E-12 iter # 5 total cpu time : 1.8 secs av.it.: 9.1 thresh= 1.287E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.871E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.03s CPU 1.92s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.64s CPU 1.02s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.07s WALL ( 1 calls) phqscf : 0.64s CPU 1.02s WALL ( 1 calls) solve_linter : 0.64s CPU 0.97s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.64s CPU 1.02s WALL ( 1 calls) solve_linter : 0.64s CPU 0.97s WALL ( 1 calls) solve_linter : 0.64s CPU 0.97s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 100 calls) cgsolve : 0.49s CPU 0.58s WALL ( 100 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) vpsifft : 0.03s CPU 0.05s WALL ( 80 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.01s CPU 0.10s WALL ( 5 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.49s CPU 0.58s WALL ( 100 calls) ch_psi : 0.47s CPU 0.56s WALL ( 1006 calls) ch_psi : 0.47s CPU 0.56s WALL ( 1006 calls) h_psiq : 0.44s CPU 0.52s WALL ( 1006 calls) last : 0.03s CPU 0.04s WALL ( 1006 calls) h_psiq : 0.44s CPU 0.52s WALL ( 1006 calls) firstfft : 0.19s CPU 0.21s WALL ( 3554 calls) secondfft : 0.19s CPU 0.23s WALL ( 3554 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 1006 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 100 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 2132 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.45s CPU 0.51s WALL ( 8708 calls) davcio : 0.00s CPU 0.01s WALL ( 446 calls) write_rec : 0.00s CPU 0.18s WALL ( 6 calls) PHONON : 1.03s CPU 1.92s WALL This run was terminated on: 10:13:16 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.4.20000644000175000017500000002357612341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, PHONON : 0.41s CPU 2.03s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.1 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.752E-04 iter # 2 total cpu time : 2.2 secs av.it.: 7.9 thresh= 1.937E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.909E-03 iter # 3 total cpu time : 2.3 secs av.it.: 6.7 thresh= 5.394E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.636E-07 iter # 4 total cpu time : 2.5 secs av.it.: 7.8 thresh= 7.507E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.658E-09 iter # 5 total cpu time : 2.6 secs av.it.: 8.8 thresh= 7.522E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.356E-11 iter # 6 total cpu time : 2.7 secs av.it.: 8.3 thresh= 7.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-11 iter # 7 total cpu time : 2.8 secs av.it.: 7.8 thresh= 4.371E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.181E-11 iter # 8 total cpu time : 3.3 secs av.it.: 7.1 thresh= 6.466E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.957E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.94s CPU 3.42s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.10s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.52s CPU 1.33s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.52s CPU 1.33s WALL ( 1 calls) solve_linter : 0.52s CPU 1.29s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.52s CPU 1.33s WALL ( 1 calls) solve_linter : 0.52s CPU 1.29s WALL ( 1 calls) solve_linter : 0.52s CPU 1.29s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 96 calls) cgsolve : 0.38s CPU 0.46s WALL ( 96 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 96 calls) vpsifft : 0.04s CPU 0.04s WALL ( 84 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 8 calls) mix_pot : 0.00s CPU 0.10s WALL ( 8 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 8 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.38s CPU 0.46s WALL ( 96 calls) ch_psi : 0.37s CPU 0.45s WALL ( 856 calls) ch_psi : 0.37s CPU 0.45s WALL ( 856 calls) h_psiq : 0.35s CPU 0.41s WALL ( 856 calls) last : 0.02s CPU 0.03s WALL ( 856 calls) h_psiq : 0.35s CPU 0.41s WALL ( 856 calls) firstfft : 0.15s CPU 0.18s WALL ( 3006 calls) secondfft : 0.16s CPU 0.17s WALL ( 3006 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 856 calls) incdrhoscf : 0.04s CPU 0.05s WALL ( 96 calls) General routines calbec : 0.01s CPU 0.03s WALL ( 1808 calls) fft : 0.00s CPU 0.00s WALL ( 30 calls) ffts : 0.00s CPU 0.00s WALL ( 18 calls) fftw : 0.37s CPU 0.41s WALL ( 7548 calls) davcio : 0.00s CPU 0.01s WALL ( 566 calls) write_rec : 0.01s CPU 0.62s WALL ( 9 calls) PHONON : 0.94s CPU 3.42s WALL This run was terminated on: 10:13:44 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.7.40000644000175000017500000002253612341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 To be done Compute atoms: 1, PHONON : 0.37s CPU 0.70s WALL Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.816E-07 iter # 2 total cpu time : 0.8 secs av.it.: 9.5 thresh= 7.626E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-07 iter # 3 total cpu time : 0.9 secs av.it.: 9.3 thresh= 3.555E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.815E-10 iter # 4 total cpu time : 1.0 secs av.it.: 9.0 thresh= 1.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-12 iter # 5 total cpu time : 1.1 secs av.it.: 9.3 thresh= 1.322E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.355E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.62s CPU 1.19s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.25s CPU 0.45s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.04s WALL ( 1 calls) phqscf : 0.25s CPU 0.45s WALL ( 1 calls) solve_linter : 0.24s CPU 0.42s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.45s WALL ( 1 calls) solve_linter : 0.24s CPU 0.42s WALL ( 1 calls) solve_linter : 0.24s CPU 0.42s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.00s WALL ( 6 calls) ortho : 0.00s CPU 0.00s WALL ( 30 calls) cgsolve : 0.16s CPU 0.18s WALL ( 30 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 30 calls) vpsifft : 0.01s CPU 0.01s WALL ( 24 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.07s WALL ( 5 calls) psymdvscf : 0.03s CPU 0.03s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.00s WALL ( 6 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 6 calls) cgsolve : 0.16s CPU 0.18s WALL ( 30 calls) ch_psi : 0.16s CPU 0.17s WALL ( 288 calls) ch_psi : 0.16s CPU 0.17s WALL ( 288 calls) h_psiq : 0.14s CPU 0.16s WALL ( 288 calls) last : 0.01s CPU 0.01s WALL ( 288 calls) h_psiq : 0.14s CPU 0.16s WALL ( 288 calls) firstfft : 0.06s CPU 0.07s WALL ( 1055 calls) secondfft : 0.06s CPU 0.07s WALL ( 1055 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 288 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 30 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 612 calls) fft : 0.00s CPU 0.00s WALL ( 36 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 0.15s CPU 0.16s WALL ( 2590 calls) davcio : 0.00s CPU 0.00s WALL ( 152 calls) write_rec : 0.01s CPU 0.12s WALL ( 6 calls) PHONON : 0.62s CPU 1.19s WALL This run was terminated on: 10:15: 0 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.ph.out00000644000175000017500000025532112341332531020741 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:12:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.31s CPU 0.76s WALL Electric Fields Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06 iter # 2 total cpu time : 1.0 secs av.it.: 9.3 thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08 iter # 3 total cpu time : 1.1 secs av.it.: 9.5 thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-10 iter # 4 total cpu time : 1.2 secs av.it.: 9.8 thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12 iter # 5 total cpu time : 1.3 secs av.it.: 9.2 thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.542E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_2/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 6.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.5 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9797 5.1761 5.1761 5.1761 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.5000-0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 highest occupied level (ev): 5.1761 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.07s CPU 2.28s WALL Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 158, 4) NL pseudopotentials 0.02 Mb ( 158, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 158, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.9 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.37s CPU 2.87s WALL Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000 k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_4/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 1.6 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.82s CPU 3.79s WALL Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 20) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_5/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 2.8 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000-0.5000 1.0000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev): -6.9797 5.1761 5.1761 5.1761 highest occupied level (ev): 5.1761 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.49s CPU 5.19s WALL Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_6/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 4.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.14s CPU 6.74s WALL Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( -0.2500000 -1.7500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 172, 4) NL pseudopotentials 0.02 Mb ( 172, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 172, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_7/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 8.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 4.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-1.7500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.39s CPU 7.23s WALL Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 10) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 182, 4) NL pseudopotentials 0.02 Mb ( 182, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 182, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/alas.q_8/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 8.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 4.9 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-1.2500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 highest occupied level (ev): 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.75s CPU 7.94s WALL init_run : 0.30s CPU 0.43s WALL ( 7 calls) electrons : 1.61s CPU 3.69s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.02s CPU 0.02s WALL ( 7 calls) Called by electrons: c_bands : 1.60s CPU 3.69s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 328 calls) cegterg : 1.21s CPU 1.37s WALL ( 156 calls) Called by *egterg: h_psi : 1.29s CPU 1.43s WALL ( 2094 calls) g_psi : 0.02s CPU 0.02s WALL ( 1782 calls) cdiaghg : 0.11s CPU 0.12s WALL ( 1938 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.03s WALL ( 2540 calls) General routines calbec : 0.05s CPU 0.07s WALL ( 3792 calls) fft : 0.01s CPU 0.01s WALL ( 77 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 1.28s CPU 1.38s WALL ( 19830 calls) davcio : 0.00s CPU 0.01s WALL ( 576 calls) Parallel routines fft_scatter : 0.33s CPU 0.38s WALL ( 19919 calls) PHONON : 3.75s CPU 8.02s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.24s WALL ( 8 calls) phq_init : 0.78s CPU 0.97s WALL ( 8 calls) phq_init : 0.78s CPU 0.97s WALL ( 8 calls) init_vloc : 0.04s CPU 0.04s WALL ( 8 calls) init_us_1 : 0.13s CPU 0.13s WALL ( 8 calls) DYNAMICAL MATRIX: dynmat0 : 0.05s CPU 0.20s WALL ( 8 calls) dynmat0 : 0.05s CPU 0.20s WALL ( 8 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 8 calls) d2ionq : 0.01s CPU 0.01s WALL ( 8 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 8 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) ortho : 0.00s CPU 0.00s WALL ( 36 calls) cgsolve : 0.22s CPU 0.25s WALL ( 36 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 15 calls) mix_pot : 0.00s CPU 0.10s WALL ( 5 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 12 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 12 calls) cgsolve : 0.22s CPU 0.25s WALL ( 36 calls) ch_psi : 0.22s CPU 0.24s WALL ( 446 calls) ch_psi : 0.22s CPU 0.24s WALL ( 446 calls) h_psiq : 0.20s CPU 0.22s WALL ( 446 calls) last : 0.02s CPU 0.02s WALL ( 446 calls) h_psiq : 0.20s CPU 0.22s WALL ( 446 calls) firstfft : 0.08s CPU 0.09s WALL ( 1541 calls) secondfft : 0.08s CPU 0.09s WALL ( 1541 calls) add_vuspsi : 0.02s CPU 0.03s WALL ( 2540 calls) incdrhoscf : 0.01s CPU 0.02s WALL ( 30 calls) General routines calbec : 0.05s CPU 0.07s WALL ( 3792 calls) fft : 0.01s CPU 0.01s WALL ( 77 calls) ffts : 0.00s CPU 0.00s WALL ( 12 calls) fftw : 1.28s CPU 1.38s WALL ( 19830 calls) davcio : 0.00s CPU 0.01s WALL ( 576 calls) write_rec : 0.00s CPU 0.14s WALL ( 5 calls) PHONON : 3.75s CPU 8.02s WALL This run was terminated on: 10:12:54 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.8.60000644000175000017500000002272412341332531020376 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 To be done Compute atoms: 1, PHONON : 0.37s CPU 0.69s WALL Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-06 iter # 2 total cpu time : 0.8 secs av.it.: 8.8 thresh= 2.991E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.129E-06 iter # 3 total cpu time : 0.9 secs av.it.: 8.3 thresh= 2.476E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.905E-09 iter # 4 total cpu time : 1.0 secs av.it.: 8.3 thresh= 8.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.983E-11 iter # 5 total cpu time : 1.1 secs av.it.: 8.0 thresh= 8.935E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.63s CPU 1.22s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.08s CPU 0.08s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.25s CPU 0.48s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.05s WALL ( 1 calls) phqscf : 0.25s CPU 0.48s WALL ( 1 calls) solve_linter : 0.25s CPU 0.44s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.48s WALL ( 1 calls) solve_linter : 0.25s CPU 0.44s WALL ( 1 calls) solve_linter : 0.25s CPU 0.44s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.18s CPU 0.21s WALL ( 40 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) vpsifft : 0.02s CPU 0.02s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.05s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.18s CPU 0.21s WALL ( 40 calls) ch_psi : 0.18s CPU 0.20s WALL ( 364 calls) ch_psi : 0.18s CPU 0.20s WALL ( 364 calls) h_psiq : 0.16s CPU 0.19s WALL ( 364 calls) last : 0.01s CPU 0.01s WALL ( 364 calls) h_psiq : 0.16s CPU 0.19s WALL ( 364 calls) firstfft : 0.07s CPU 0.08s WALL ( 1295 calls) secondfft : 0.07s CPU 0.08s WALL ( 1295 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 364 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 792 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.17s CPU 0.18s WALL ( 3230 calls) davcio : 0.00s CPU 0.00s WALL ( 242 calls) write_rec : 0.01s CPU 0.14s WALL ( 6 calls) PHONON : 0.63s CPU 1.22s WALL This run was terminated on: 10:15:26 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.3.60000644000175000017500000000247012341332531020365 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/matdyn.modes0000644000175000017500000006012012341332531021116 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** freq ( 1) = -0.000000 [THz] = -0.000008 [cm-1] ( 0.128700 -0.000000 -0.492429 0.000000 -0.490866 0.000000 ) ( 0.128700 -0.000000 -0.492429 -0.000000 -0.490866 0.000000 ) freq ( 2) = -0.000000 [THz] = -0.000006 [cm-1] ( -0.105073 0.000000 0.479697 0.000000 -0.508773 -0.000000 ) ( -0.105073 0.000000 0.479697 0.000000 -0.508773 0.000000 ) freq ( 3) = -0.000000 [THz] = -0.000003 [cm-1] ( -0.687311 -0.000000 -0.165542 -0.000000 -0.014136 0.000000 ) ( -0.687311 -0.000000 -0.165542 -0.000000 -0.014136 0.000000 ) freq ( 4) = 11.257884 [THz] = 375.522598 [cm-1] ( 0.665285 0.000000 0.665285 0.000000 0.000000 -0.000000 ) ( -0.239574 -0.000000 -0.239574 -0.000000 0.000000 0.000000 ) freq ( 5) = 11.257884 [THz] = 375.522598 [cm-1] ( 0.384102 0.000000 -0.384102 0.000000 -0.768205 -0.000000 ) ( -0.138318 -0.000000 0.138318 0.000000 0.276637 0.000000 ) freq ( 6) = 12.308255 [THz] = 410.559193 [cm-1] ( -0.543203 -0.000000 0.543203 0.000000 -0.543203 -0.000000 ) ( 0.195612 0.000000 -0.195612 -0.000000 0.195612 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.1667 -0.1667 ************************************************************************** freq ( 1) = 1.294152 [THz] = 43.168280 [cm-1] ( 0.092106 0.056527 -0.442077 0.024215 -0.534183 -0.032312 ) ( 0.096484 0.051467 -0.445036 0.051467 -0.541520 0.000000 ) freq ( 2) = 1.294152 [THz] = 43.168280 [cm-1] ( -0.555091 0.097928 -0.348106 0.110448 0.206985 0.012520 ) ( -0.554681 0.132824 -0.344853 0.132824 0.209828 0.000000 ) freq ( 3) = 3.225870 [THz] = 107.603436 [cm-1] ( 0.317333 0.219718 -0.317333 -0.219718 0.317333 0.219718 ) ( 0.429368 0.000000 -0.429368 -0.000000 0.429368 0.000000 ) freq ( 4) = 11.117749 [THz] = 370.848197 [cm-1] ( 0.460212 0.020011 -0.302194 -0.026106 -0.762406 -0.046117 ) ( -0.163910 0.002780 0.107909 0.002780 0.271819 0.000000 ) freq ( 5) = 11.117749 [THz] = 370.848197 [cm-1] ( -0.615412 0.028248 -0.706545 0.022736 -0.091133 -0.005513 ) ( 0.218005 -0.023258 0.250496 -0.023258 0.032491 0.000000 ) freq ( 6) = 12.263789 [THz] = 409.075961 [cm-1] ( -0.451602 -0.312685 0.451602 0.312685 -0.451602 -0.312685 ) ( 0.177812 -0.000000 -0.177812 0.000000 0.177812 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 0.3333 -0.3333 ************************************************************************** freq ( 1) = 1.988394 [THz] = 66.325699 [cm-1] ( 0.247519 -0.366448 0.376194 -0.360529 0.128676 0.005919 ) ( 0.238083 -0.389989 0.371179 -0.389989 0.133096 -0.000000 ) freq ( 2) = 1.988394 [THz] = 66.325699 [cm-1] ( -0.348859 0.071958 0.203583 0.097370 0.552442 0.025412 ) ( -0.356666 0.090837 0.214755 0.090837 0.571421 0.000000 ) freq ( 3) = 5.552483 [THz] = 185.210913 [cm-1] ( 0.061125 0.295236 -0.061125 -0.295236 0.061125 0.295236 ) ( 0.492375 -0.000000 -0.492375 0.000000 0.492375 0.000000 ) freq ( 4) = 10.937278 [THz] = 364.828339 [cm-1] ( -0.421897 -0.298879 -0.679287 -0.310719 -0.257390 -0.011840 ) ( 0.151669 0.097298 0.241468 0.097298 0.089799 0.000000 ) freq ( 5) = 10.937278 [THz] = 364.828339 [cm-1] ( 0.558183 0.124769 -0.167735 0.091377 -0.725918 -0.033391 ) ( -0.196328 -0.034499 0.056933 -0.034499 0.253261 0.000000 ) freq ( 6) = 11.909549 [THz] = 397.259783 [cm-1] ( 0.114304 0.552098 -0.114304 -0.552098 0.114304 0.552098 ) ( -0.124323 0.000000 0.124323 0.000000 -0.124323 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.5000 0.5000 ************************************************************************** freq ( 1) = 2.009936 [THz] = 67.044252 [cm-1] ( -0.428559 0.000000 -0.534730 0.000000 -0.106171 0.000000 ) ( -0.445280 0.000000 -0.555594 0.000000 -0.110314 0.000000 ) freq ( 2) = 2.009936 [THz] = 67.044252 [cm-1] ( 0.370025 -0.000000 -0.186131 -0.000000 -0.556155 0.000000 ) ( 0.384462 -0.000000 -0.193393 -0.000000 -0.577855 0.000000 ) freq ( 3) = 6.491916 [THz] = 216.547022 [cm-1] ( 0.141624 0.000000 -0.141624 -0.000000 0.141624 0.000000 ) ( -0.559711 0.000000 0.559711 -0.000000 -0.559711 0.000000 ) freq ( 4) = 10.939960 [THz] = 364.917784 [cm-1] ( 0.678147 -0.000000 0.657614 -0.000000 -0.020533 0.000000 ) ( -0.235036 0.000000 -0.227919 0.000000 0.007116 -0.000000 ) freq ( 5) = 10.939960 [THz] = 364.917784 [cm-1] ( -0.367819 -0.000000 0.403383 -0.000000 0.771202 -0.000000 ) ( 0.127480 0.000000 -0.139807 0.000000 -0.267287 0.000000 ) freq ( 6) = 11.550985 [THz] = 385.299394 [cm-1] ( -0.574968 -0.000000 0.574968 0.000000 -0.574968 -0.000000 ) ( -0.052390 -0.000000 0.052390 0.000000 -0.052390 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.3333 0.0000 ************************************************************************** freq ( 1) = 1.789049 [THz] = 59.676241 [cm-1] ( 0.129150 0.230676 0.000000 -0.000000 0.565090 -0.327960 ) ( -0.003814 -0.011210 0.000000 -0.000000 0.709284 0.000000 ) freq ( 2) = 1.789049 [THz] = 59.676241 [cm-1] ( -0.490559 -0.431551 -0.000000 -0.000000 0.171527 -0.201170 ) ( -0.228473 -0.671479 0.000000 -0.000000 -0.011842 0.000000 ) freq ( 3) = 3.291468 [THz] = 109.791565 [cm-1] ( -0.000000 0.000000 0.437157 -0.494220 -0.000000 -0.000000 ) ( -0.000000 0.000000 0.712570 -0.238505 -0.000000 0.000000 ) freq ( 4) = 10.964907 [THz] = 365.749932 [cm-1] ( -0.637814 -0.666064 -0.000000 -0.000000 0.097092 -0.163212 ) ( 0.085210 0.318256 -0.000000 0.000000 0.070285 0.000000 ) freq ( 5) = 10.964907 [THz] = 365.749932 [cm-1] ( 0.051506 0.182790 0.000000 -0.000000 0.788564 -0.478137 ) ( 0.018178 0.067893 -0.000000 0.000000 -0.329466 0.000000 ) freq ( 6) = 12.382660 [THz] = 413.041070 [cm-1] ( 0.000000 0.000000 -0.951052 -0.067846 0.000000 0.000000 ) ( -0.000000 -0.000000 0.249712 0.168943 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.5000 -0.1667 ************************************************************************** freq ( 1) = 2.309611 [THz] = 77.040342 [cm-1] ( 0.295610 -0.399185 -0.000000 0.000000 -0.295610 0.399185 ) ( 0.503255 -0.000000 -0.000000 -0.000000 -0.503255 0.000000 ) freq ( 2) = 2.838194 [THz] = 94.671953 [cm-1] ( 0.409871 0.068154 0.351871 -0.086675 0.409871 0.068154 ) ( 0.426305 -0.000000 0.362091 0.169745 0.426305 0.000000 ) freq ( 3) = 4.917944 [THz] = 164.044942 [cm-1] ( -0.134823 -0.208076 0.426668 0.161712 -0.134823 -0.208076 ) ( -0.318192 0.000000 0.594219 0.336554 -0.318192 0.000000 ) freq ( 4) = 10.713567 [THz] = 357.366119 [cm-1] ( -0.396512 0.535441 -0.000000 0.000000 0.396512 -0.535441 ) ( 0.236816 -0.000000 0.000000 -0.000000 -0.236816 0.000000 ) freq ( 5) = 10.869413 [THz] = 362.564584 [cm-1] ( -0.602044 -0.208423 -0.259695 0.122615 -0.602044 -0.208423 ) ( 0.212020 -0.000000 0.073380 0.102181 0.212020 0.000000 ) freq ( 6) = 11.987504 [THz] = 399.860084 [cm-1] ( -0.066624 -0.201710 0.763113 0.516894 -0.066624 -0.201710 ) ( 0.044485 -0.000000 -0.166261 -0.169193 0.044485 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 0.6667 ************************************************************************** freq ( 1) = 2.343405 [THz] = 78.167581 [cm-1] ( 0.277290 -0.405870 -0.000000 -0.000000 -0.277290 0.405870 ) ( 0.508311 -0.000000 0.000000 -0.000000 -0.508311 0.000000 ) freq ( 2) = 3.281228 [THz] = 109.449982 [cm-1] ( -0.323150 -0.065314 -0.477310 0.151087 -0.323150 -0.065314 ) ( -0.336271 0.000000 -0.506221 -0.222593 -0.336271 0.000000 ) freq ( 3) = 6.093222 [THz] = 203.248017 [cm-1] ( 0.087174 -0.224552 -0.007617 0.128677 0.087174 -0.224552 ) ( -0.499062 -0.000000 0.528034 0.300652 -0.499062 0.000000 ) freq ( 4) = 10.726828 [THz] = 357.808483 [cm-1] ( -0.376702 0.551380 -0.000000 0.000000 0.376702 -0.551380 ) ( 0.232542 -0.000000 0.000000 0.000000 -0.232542 0.000000 ) freq ( 5) = 10.836220 [THz] = 361.457391 [cm-1] ( -0.452348 -0.460773 -0.270265 0.060641 -0.452348 -0.460773 ) ( 0.145990 -0.000000 0.064296 0.206538 0.145990 0.000000 ) freq ( 6) = 11.309249 [THz] = 377.235941 [cm-1] ( 0.251867 0.036667 -0.689786 0.604030 0.251867 0.036667 ) ( 0.076261 0.000000 0.111714 -0.075288 0.076261 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.5000 ************************************************************************** freq ( 1) = 2.387642 [THz] = 79.643177 [cm-1] ( -0.255572 0.415169 0.000000 -0.000000 0.255572 -0.415169 ) ( -0.512169 -0.000000 0.000000 0.000000 0.512169 0.000000 ) freq ( 2) = 3.287249 [THz] = 109.650834 [cm-1] ( 0.254482 0.079264 0.552608 -0.181038 0.254482 0.079264 ) ( 0.273895 0.000000 0.535459 0.288114 0.273895 0.000000 ) freq ( 3) = 5.802996 [THz] = 193.567115 [cm-1] ( 0.141421 0.180431 -0.245866 -0.176043 0.141421 0.180431 ) ( -0.533305 0.000000 0.404564 0.266360 -0.533305 0.000000 ) freq ( 4) = 10.791623 [THz] = 359.969784 [cm-1] ( -0.350651 0.569624 0.000000 0.000000 0.350651 -0.569624 ) ( 0.229287 -0.000000 0.000000 -0.000000 -0.229287 0.000000 ) freq ( 5) = 10.806670 [THz] = 360.471725 [cm-1] ( -0.564621 -0.230026 -0.379076 0.168683 -0.564621 -0.230026 ) ( 0.064385 -0.000000 0.242152 0.132297 0.064385 0.000000 ) freq ( 6) = 11.341978 [THz] = 378.327659 [cm-1] ( 0.193627 0.301900 -0.816272 -0.163579 0.193627 0.301900 ) ( 0.148616 0.000000 -0.006784 0.073831 0.148616 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3333 0.0000 0.3333 ************************************************************************** freq ( 1) = 1.871512 [THz] = 62.426920 [cm-1] ( 0.246294 -0.426594 -0.000000 -0.000000 -0.246294 0.426594 ) ( 0.507303 -0.000000 0.000000 -0.000000 -0.507303 0.000000 ) freq ( 2) = 2.892815 [THz] = 96.493923 [cm-1] ( -0.062037 0.107450 0.581708 0.335849 -0.062037 0.107450 ) ( 0.136843 -0.000000 0.000000 0.693240 0.136843 0.000000 ) freq ( 3) = 4.313520 [THz] = 143.883546 [cm-1] ( 0.204258 -0.353786 0.188969 0.109101 0.204258 -0.353786 ) ( 0.531153 0.000000 -0.000000 -0.233172 0.531153 0.000000 ) freq ( 4) = 10.966211 [THz] = 365.793423 [cm-1] ( 0.333739 -0.578054 -0.000000 -0.000000 -0.333739 0.578054 ) ( -0.233392 -0.000000 -0.000000 0.000000 0.233392 0.000000 ) freq ( 5) = 11.041880 [THz] = 368.317485 [cm-1] ( -0.125916 0.218093 0.758516 0.437930 -0.125916 0.218093 ) ( -0.063719 0.000000 -0.000000 -0.312908 -0.063719 0.000000 ) freq ( 6) = 11.863500 [THz] = 395.723769 [cm-1] ( 0.319102 -0.552701 0.287079 0.165745 0.319102 -0.552701 ) ( -0.191974 -0.000000 0.000000 0.042393 -0.191974 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.6667 0.0000 ************************************************************************** freq ( 1) = 2.752710 [THz] = 91.820520 [cm-1] ( -0.597165 -0.293284 -0.000000 -0.000000 -0.168020 0.163132 ) ( -0.078353 -0.195898 0.000000 -0.000000 -0.676772 0.000000 ) freq ( 2) = 2.752710 [THz] = 91.820520 [cm-1] ( 0.232103 -0.031157 0.000000 0.000000 -0.138815 0.650655 ) ( 0.251329 0.628374 0.000000 0.000000 -0.210986 0.000000 ) freq ( 3) = 5.631508 [THz] = 187.846897 [cm-1] ( 0.000000 0.000000 -0.196529 -0.436202 -0.000000 0.000000 ) ( -0.000000 0.000000 0.512998 -0.712697 0.000000 -0.000000 ) freq ( 4) = 10.461316 [THz] = 348.951927 [cm-1] ( 0.768991 0.525110 0.000000 0.000000 -0.039838 -0.132513 ) ( 0.044011 -0.162420 0.000000 -0.000000 -0.292315 0.000000 ) freq ( 5) = 10.461316 [THz] = 348.951927 [cm-1] ( 0.004573 -0.138296 0.000000 -0.000000 0.608866 -0.704536 ) ( -0.076451 0.282140 -0.000000 -0.000000 -0.168277 0.000000 ) freq ( 6) = 12.306099 [THz] = 410.487266 [cm-1] ( 0.000000 0.000000 -0.953211 -0.233069 0.000000 -0.000000 ) ( -0.000000 0.000000 0.053908 0.184826 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8333 -0.1667 0.8333 ************************************************************************** freq ( 1) = 2.792416 [THz] = 93.144987 [cm-1] ( -0.228774 -0.439244 0.000000 -0.000000 0.228774 0.439244 ) ( 0.504705 -0.000000 0.000000 0.000000 -0.504705 0.000000 ) freq ( 2) = 3.582077 [THz] = 119.485214 [cm-1] ( 0.431779 0.200762 0.139384 -0.132268 0.431779 0.200762 ) ( 0.484728 -0.000000 0.078744 0.182966 0.484728 0.000000 ) freq ( 3) = 6.123499 [THz] = 204.257925 [cm-1] ( 0.096990 -0.070249 0.221216 0.109350 0.096990 -0.070249 ) ( -0.211731 -0.000000 0.264460 0.866501 -0.211731 0.000000 ) freq ( 4) = 10.451041 [THz] = 348.609212 [cm-1] ( -0.580604 -0.328411 0.060791 0.022318 -0.580604 -0.328411 ) ( 0.210309 -0.000000 -0.021315 0.130311 0.210309 -0.000000 ) freq ( 5) = 10.470940 [THz] = 349.272977 [cm-1] ( -0.307976 -0.591311 -0.000000 -0.000000 0.307976 0.591311 ) ( -0.235589 0.000000 -0.000000 -0.000000 0.235589 -0.000000 ) freq ( 6) = 11.788919 [THz] = 393.236008 [cm-1] ( 0.016106 0.028548 -0.586697 0.798313 0.016106 0.028548 ) ( 0.049679 -0.000000 0.106306 0.009860 0.049679 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 0.0000 0.6667 ************************************************************************** freq ( 1) = 2.801577 [THz] = 93.450544 [cm-1] ( -0.243392 -0.421568 0.000000 -0.000000 0.243392 0.421568 ) ( 0.512875 -0.000000 0.000000 0.000000 -0.512875 0.000000 ) freq ( 2) = 4.187964 [THz] = 139.695427 [cm-1] ( 0.196099 0.339653 0.382991 -0.221120 0.196099 0.339653 ) ( 0.375139 -0.000000 -0.000000 0.464035 0.375139 0.000000 ) freq ( 3) = 5.979420 [THz] = 199.451997 [cm-1] ( 0.057437 0.099484 -0.106344 0.061398 0.057437 0.099484 ) ( -0.465434 -0.000000 -0.000000 0.724756 -0.465434 0.000000 ) freq ( 4) = 10.314302 [THz] = 344.048082 [cm-1] ( -0.338651 -0.586561 0.124997 -0.072167 -0.338651 -0.586561 ) ( 0.095348 0.000000 -0.000000 0.208587 0.095348 -0.000000 ) freq ( 5) = 10.557579 [THz] = 352.162935 [cm-1] ( -0.334552 -0.579461 0.000000 -0.000000 0.334552 0.579461 ) ( -0.228692 -0.000000 0.000000 -0.000000 0.228692 -0.000000 ) freq ( 6) = 11.260974 [THz] = 375.625663 [cm-1] ( -0.000668 -0.001158 -0.843961 0.487261 -0.000668 -0.001158 ) ( 0.136000 0.000000 -0.000000 0.115371 0.136000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 -1.0000 0.0000 ************************************************************************** freq ( 1) = 2.839954 [THz] = 94.730668 [cm-1] ( 0.104344 0.000000 0.000000 -0.000000 0.699939 -0.000000 ) ( 0.698817 -0.000000 -0.000000 -0.000000 0.104176 0.000000 ) freq ( 2) = 2.839954 [THz] = 94.730668 [cm-1] ( 0.699939 -0.000000 0.000000 0.000000 -0.104344 0.000000 ) ( -0.104176 0.000000 -0.000000 -0.000000 0.698817 0.000000 ) freq ( 3) = 6.562495 [THz] = 218.901278 [cm-1] ( -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ) ( -0.000000 0.000000 -1.000000 -0.000000 0.000000 0.000000 ) freq ( 4) = 10.442012 [THz] = 348.308026 [cm-1] ( -0.940682 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 ) ( 0.000000 -0.000000 0.000000 0.000000 0.339291 0.000000 ) freq ( 5) = 10.442012 [THz] = 348.308026 [cm-1] ( 0.000000 -0.000000 0.000000 -0.000000 -0.940682 0.000000 ) ( 0.339291 -0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 6) = 12.206149 [THz] = 407.153303 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 -0.000000 ) ( -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 1.0000 ************************************************************************** freq ( 1) = 3.039076 [THz] = 101.372669 [cm-1] ( 0.314531 0.544784 0.137872 0.238802 -0.087171 0.050328 ) ( 0.000000 0.546463 0.000000 0.352338 0.308789 0.000000 ) freq ( 2) = 3.541346 [THz] = 118.126604 [cm-1] ( 0.131524 0.227806 -0.092129 -0.159572 0.533855 -0.308221 ) ( -0.000000 -0.417874 0.000000 0.087380 0.578446 0.000000 ) freq ( 3) = 5.566228 [THz] = 185.669395 [cm-1] ( -0.048105 -0.083320 0.176290 0.305343 0.224128 -0.129400 ) ( -0.000000 -0.290202 0.000000 0.761549 -0.367803 0.000000 ) freq ( 4) = 10.471918 [THz] = 349.305574 [cm-1] ( 0.471779 0.817145 -0.035618 -0.061693 -0.046823 0.027033 ) ( 0.000000 -0.166515 -0.000000 -0.119932 -0.244113 0.000000 ) freq ( 5) = 10.812251 [THz] = 360.657871 [cm-1] ( -0.000129 -0.000224 0.135563 0.234802 -0.785930 0.453757 ) ( 0.000000 -0.253588 0.000000 0.059627 0.187211 0.000000 ) freq ( 6) = 11.432163 [THz] = 381.335925 [cm-1] ( 0.003393 0.005876 0.470163 0.814346 0.237628 -0.137194 ) ( 0.000000 -0.032191 0.000000 -0.198368 0.008162 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.8333 ************************************************************************** freq ( 1) = 3.209862 [THz] = 107.069488 [cm-1] ( 0.013260 0.606574 -0.061926 0.232200 -0.072015 -0.229272 ) ( -0.440348 0.267234 -0.163575 0.314289 0.354308 0.000000 ) freq ( 2) = 3.950052 [THz] = 131.759550 [cm-1] ( 0.241931 0.236781 0.141556 -0.401979 0.398841 -0.150173 ) ( 0.110584 -0.431210 0.352808 0.193694 0.402481 0.000000 ) freq ( 3) = 5.954575 [THz] = 198.623243 [cm-1] ( -0.134397 0.060301 0.111542 -0.088467 -0.140241 0.024504 ) ( 0.293053 0.211630 -0.199779 -0.603023 0.635255 0.000000 ) freq ( 4) = 10.435433 [THz] = 348.088587 [cm-1] ( -0.040261 -0.893378 0.167778 0.175616 0.151301 -0.189996 ) ( -0.053189 0.033990 -0.083112 0.179546 0.197849 0.000000 ) freq ( 5) = 10.822753 [THz] = 361.008168 [cm-1] ( 0.041424 0.020793 0.262577 0.621109 -0.654939 0.160555 ) ( -0.016122 -0.275816 0.077162 -0.009052 0.077691 0.000000 ) freq ( 6) = 10.899031 [THz] = 363.552551 [cm-1] ( -0.123386 -0.169667 -0.671539 -0.072984 -0.137514 0.661348 ) ( -0.009425 0.021194 0.098062 0.108713 0.146406 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 -1.0000 0.0000 ************************************************************************** freq ( 1) = 3.478786 [THz] = 116.039805 [cm-1] ( 0.627737 0.362424 0.000000 0.000000 -0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.258560 0.638546 0.000000 ) freq ( 2) = 3.713429 [THz] = 123.866671 [cm-1] ( -0.000000 -0.000000 0.018860 0.257363 -0.613551 0.044961 ) ( -0.616194 0.418625 -0.000000 -0.000000 -0.000000 0.000000 ) freq ( 3) = 6.148346 [THz] = 205.086731 [cm-1] ( -0.119643 -0.069076 0.000000 0.000000 -0.000000 0.000000 ) ( 0.000000 0.000000 -0.000000 -0.897079 0.419719 0.000000 ) freq ( 4) = 10.427712 [THz] = 347.831032 [cm-1] ( -0.000000 -0.000000 0.077913 -0.049942 -0.516710 -0.806106 ) ( 0.242684 0.125475 -0.000000 0.000000 0.000000 -0.000000 ) freq ( 5) = 10.515447 [THz] = 350.757556 [cm-1] ( -0.808096 -0.466555 -0.000000 -0.000000 0.000000 0.000000 ) ( -0.000000 0.000000 0.000000 0.193544 0.303065 0.000000 ) freq ( 6) = 11.313420 [THz] = 377.375083 [cm-1] ( 0.000000 0.000000 -0.871264 -0.475079 -0.000841 0.001542 ) ( 0.003006 0.123233 -0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** PHonon/examples/GRID_example/reference_3/output.5.30000644000175000017500000002327212341332531020367 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 2, PHONON : 0.45s CPU 0.85s WALL Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-04 iter # 2 total cpu time : 1.2 secs av.it.: 8.7 thresh= 1.239E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04 iter # 3 total cpu time : 1.4 secs av.it.: 7.8 thresh= 1.823E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06 iter # 4 total cpu time : 1.5 secs av.it.: 8.4 thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.362E-09 iter # 5 total cpu time : 1.7 secs av.it.: 8.8 thresh= 7.976E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.588E-10 iter # 6 total cpu time : 1.9 secs av.it.: 8.5 thresh= 2.364E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-11 iter # 7 total cpu time : 2.1 secs av.it.: 8.4 thresh= 3.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.052E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 1.29s CPU 2.20s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.03s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) phq_init : 0.09s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.84s CPU 1.29s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.84s CPU 1.29s WALL ( 1 calls) solve_linter : 0.83s CPU 1.25s WALL ( 1 calls) drhodv : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 0.84s CPU 1.29s WALL ( 1 calls) solve_linter : 0.83s CPU 1.25s WALL ( 1 calls) solve_linter : 0.83s CPU 1.25s WALL ( 1 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) ortho : 0.00s CPU 0.00s WALL ( 140 calls) cgsolve : 0.64s CPU 0.76s WALL ( 140 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) vpsifft : 0.06s CPU 0.07s WALL ( 120 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.11s WALL ( 7 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 7 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 20 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 20 calls) cgsolve : 0.64s CPU 0.76s WALL ( 140 calls) ch_psi : 0.62s CPU 0.74s WALL ( 1318 calls) ch_psi : 0.62s CPU 0.74s WALL ( 1318 calls) h_psiq : 0.57s CPU 0.69s WALL ( 1318 calls) last : 0.04s CPU 0.05s WALL ( 1318 calls) h_psiq : 0.57s CPU 0.69s WALL ( 1318 calls) firstfft : 0.24s CPU 0.29s WALL ( 4769 calls) secondfft : 0.25s CPU 0.29s WALL ( 4769 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 1318 calls) incdrhoscf : 0.07s CPU 0.08s WALL ( 140 calls) General routines calbec : 0.03s CPU 0.04s WALL ( 2796 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.59s CPU 0.67s WALL ( 11778 calls) davcio : 0.00s CPU 0.01s WALL ( 790 calls) write_rec : 0.01s CPU 0.22s WALL ( 8 calls) PHONON : 1.29s CPU 2.20s WALL This run was terminated on: 10:14: 6 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.3.50000644000175000017500000000247012341332531020364 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/output.7.10000644000175000017500000002273612341332531020373 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:14:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, PHONON : 0.37s CPU 0.79s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.8 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.534E-04 iter # 2 total cpu time : 0.9 secs av.it.: 8.7 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04 iter # 3 total cpu time : 1.0 secs av.it.: 8.0 thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.874E-09 iter # 4 total cpu time : 1.0 secs av.it.: 8.7 thresh= 5.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-10 iter # 5 total cpu time : 1.1 secs av.it.: 8.3 thresh= 1.104E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.394E-12 iter # 6 total cpu time : 1.1 secs av.it.: 8.3 thresh= 2.529E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.744E-15 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done PHONON : 0.53s CPU 1.28s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.16s CPU 0.41s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.07s WALL ( 1 calls) phqscf : 0.16s CPU 0.41s WALL ( 1 calls) solve_linter : 0.15s CPU 0.37s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.16s CPU 0.41s WALL ( 1 calls) solve_linter : 0.15s CPU 0.37s WALL ( 1 calls) solve_linter : 0.15s CPU 0.37s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) ortho : 0.00s CPU 0.00s WALL ( 18 calls) cgsolve : 0.09s CPU 0.10s WALL ( 18 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 18 calls) vpsifft : 0.01s CPU 0.01s WALL ( 15 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 6 calls) mix_pot : 0.00s CPU 0.07s WALL ( 6 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 6 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 3 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 3 calls) cgsolve : 0.09s CPU 0.10s WALL ( 18 calls) ch_psi : 0.09s CPU 0.10s WALL ( 164 calls) ch_psi : 0.09s CPU 0.10s WALL ( 164 calls) h_psiq : 0.08s CPU 0.09s WALL ( 164 calls) last : 0.01s CPU 0.01s WALL ( 164 calls) h_psiq : 0.08s CPU 0.09s WALL ( 164 calls) firstfft : 0.03s CPU 0.04s WALL ( 600 calls) secondfft : 0.04s CPU 0.04s WALL ( 600 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 164 calls) incdrhoscf : 0.01s CPU 0.01s WALL ( 18 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 352 calls) fft : 0.00s CPU 0.00s WALL ( 24 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) fftw : 0.08s CPU 0.09s WALL ( 1488 calls) davcio : 0.00s CPU 0.00s WALL ( 134 calls) write_rec : 0.01s CPU 0.18s WALL ( 7 calls) PHONON : 0.53s CPU 1.28s WALL This run was terminated on: 10:14:53 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.3.20000644000175000017500000002311612341332531020361 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 Not done in this run Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 2 modes -E L_3 Not done in this run Compute atoms: 1, PHONON : 0.38s CPU 0.83s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.799E-05 iter # 2 total cpu time : 0.9 secs av.it.: 8.2 thresh= 7.615E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-04 iter # 3 total cpu time : 1.0 secs av.it.: 7.4 thresh= 1.204E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.744E-07 iter # 4 total cpu time : 1.1 secs av.it.: 7.6 thresh= 8.212E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.031E-09 iter # 5 total cpu time : 1.2 secs av.it.: 8.0 thresh= 6.349E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.150E-11 iter # 6 total cpu time : 1.3 secs av.it.: 8.4 thresh= 8.456E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.224E-12 iter # 7 total cpu time : 1.4 secs av.it.: 8.2 thresh= 1.106E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.324E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.63s CPU 1.53s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.02s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.25s CPU 0.62s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.08s WALL ( 1 calls) phqscf : 0.25s CPU 0.62s WALL ( 1 calls) solve_linter : 0.24s CPU 0.58s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.25s CPU 0.62s WALL ( 1 calls) solve_linter : 0.24s CPU 0.58s WALL ( 1 calls) solve_linter : 0.24s CPU 0.58s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) ortho : 0.00s CPU 0.00s WALL ( 35 calls) cgsolve : 0.16s CPU 0.18s WALL ( 35 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 35 calls) vpsifft : 0.01s CPU 0.02s WALL ( 30 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 7 calls) mix_pot : 0.00s CPU 0.08s WALL ( 7 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 7 calls) dvqpsi_us : 0.00s CPU 0.00s WALL ( 5 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 5 calls) cgsolve : 0.16s CPU 0.18s WALL ( 35 calls) ch_psi : 0.15s CPU 0.18s WALL ( 306 calls) ch_psi : 0.15s CPU 0.18s WALL ( 306 calls) h_psiq : 0.15s CPU 0.17s WALL ( 306 calls) last : 0.01s CPU 0.01s WALL ( 306 calls) h_psiq : 0.15s CPU 0.17s WALL ( 306 calls) firstfft : 0.06s CPU 0.07s WALL ( 1107 calls) secondfft : 0.06s CPU 0.07s WALL ( 1107 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 306 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 35 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 652 calls) fft : 0.00s CPU 0.00s WALL ( 27 calls) ffts : 0.00s CPU 0.00s WALL ( 11 calls) fftw : 0.16s CPU 0.17s WALL ( 2774 calls) davcio : 0.00s CPU 0.00s WALL ( 235 calls) write_rec : 0.01s CPU 0.28s WALL ( 8 calls) PHONON : 0.63s CPU 1.53s WALL This run was terminated on: 10:13:27 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/output.1.40000644000175000017500000000247012341332531020361 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:13: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 The code stops because there is nothing to do PHonon/examples/GRID_example/reference_3/output.8.40000644000175000017500000002272412341332531020374 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 1, PHONON : 0.40s CPU 0.90s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.734E-06 iter # 2 total cpu time : 1.1 secs av.it.: 9.1 thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-06 iter # 3 total cpu time : 1.2 secs av.it.: 8.3 thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.806E-10 iter # 4 total cpu time : 1.3 secs av.it.: 8.3 thresh= 3.131E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.659E-11 iter # 5 total cpu time : 1.4 secs av.it.: 8.3 thresh= 4.073E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.622E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.64s CPU 1.54s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.04s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.24s CPU 0.58s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.24s CPU 0.58s WALL ( 1 calls) solve_linter : 0.24s CPU 0.54s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.24s CPU 0.58s WALL ( 1 calls) solve_linter : 0.24s CPU 0.54s WALL ( 1 calls) solve_linter : 0.24s CPU 0.54s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.17s CPU 0.21s WALL ( 40 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) vpsifft : 0.02s CPU 0.02s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.07s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.17s CPU 0.21s WALL ( 40 calls) ch_psi : 0.17s CPU 0.20s WALL ( 362 calls) ch_psi : 0.17s CPU 0.20s WALL ( 362 calls) h_psiq : 0.16s CPU 0.19s WALL ( 362 calls) last : 0.01s CPU 0.01s WALL ( 362 calls) h_psiq : 0.16s CPU 0.19s WALL ( 362 calls) firstfft : 0.07s CPU 0.08s WALL ( 1328 calls) secondfft : 0.06s CPU 0.08s WALL ( 1328 calls) add_vuspsi : 0.01s CPU 0.00s WALL ( 362 calls) incdrhoscf : 0.02s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 788 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.15s CPU 0.18s WALL ( 3296 calls) davcio : 0.00s CPU 0.00s WALL ( 242 calls) write_rec : 0.01s CPU 0.23s WALL ( 6 calls) PHONON : 0.64s CPU 1.54s WALL This run was terminated on: 10:15:21 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/alas.phdos0000644000175000017500000002420712341332531020556 0ustar mbamba -8.3101E-06 0.0000E+00 9.9999E-01 6.7994E-07 2.0000E+00 2.7198E-06 3.0000E+00 6.1195E-06 4.0000E+00 1.0879E-05 5.0000E+00 1.6998E-05 6.0000E+00 2.4478E-05 7.0000E+00 3.3317E-05 8.0000E+00 4.3516E-05 9.0000E+00 5.5075E-05 1.0000E+01 6.7994E-05 1.1000E+01 8.2273E-05 1.2000E+01 9.7911E-05 1.3000E+01 1.1491E-04 1.4000E+01 1.3327E-04 1.5000E+01 1.5299E-04 1.6000E+01 1.7406E-04 1.7000E+01 1.9650E-04 1.8000E+01 2.2030E-04 1.9000E+01 2.4546E-04 2.0000E+01 2.7198E-04 2.1000E+01 2.9985E-04 2.2000E+01 3.2909E-04 2.3000E+01 3.5969E-04 2.4000E+01 3.9165E-04 2.5000E+01 4.2496E-04 2.6000E+01 4.5964E-04 2.7000E+01 4.9568E-04 2.8000E+01 5.3307E-04 2.9000E+01 5.7183E-04 3.0000E+01 6.1195E-04 3.1000E+01 6.5342E-04 3.2000E+01 6.9626E-04 3.3000E+01 7.4045E-04 3.4000E+01 7.8601E-04 3.5000E+01 8.3293E-04 3.6000E+01 8.8120E-04 3.7000E+01 9.3084E-04 3.8000E+01 9.8183E-04 3.9000E+01 1.0342E-03 4.0000E+01 1.0879E-03 4.1000E+01 1.1430E-03 4.2000E+01 1.1994E-03 4.3000E+01 1.2572E-03 4.4000E+01 1.6379E-03 4.5000E+01 2.0736E-03 4.6000E+01 2.4981E-03 4.7000E+01 2.9115E-03 4.8000E+01 3.3138E-03 4.9000E+01 3.7049E-03 5.0000E+01 4.0849E-03 5.1000E+01 4.4537E-03 5.2000E+01 4.8114E-03 5.3000E+01 5.1580E-03 5.4000E+01 5.4934E-03 5.5000E+01 5.8176E-03 5.6000E+01 6.1308E-03 5.7000E+01 6.4328E-03 5.8000E+01 6.7236E-03 5.9000E+01 7.0033E-03 6.0000E+01 7.2987E-03 6.1000E+01 7.6572E-03 6.2000E+01 8.0319E-03 6.3000E+01 8.4724E-03 6.4000E+01 9.0832E-03 6.5000E+01 9.8590E-03 6.6000E+01 1.0800E-02 6.7000E+01 1.2016E-02 6.8000E+01 1.3556E-02 6.9000E+01 1.5090E-02 7.0000E+01 1.6616E-02 7.1000E+01 1.8134E-02 7.2000E+01 1.9645E-02 7.3000E+01 2.1148E-02 7.4000E+01 2.2644E-02 7.5000E+01 2.4132E-02 7.6000E+01 2.5613E-02 7.7000E+01 2.7087E-02 7.8000E+01 2.8594E-02 7.9000E+01 3.9239E-02 8.0000E+01 2.6603E-02 8.1000E+01 2.7021E-02 8.2000E+01 2.7428E-02 8.3000E+01 2.7825E-02 8.4000E+01 2.8213E-02 8.5000E+01 2.8591E-02 8.6000E+01 2.8959E-02 8.7000E+01 2.9317E-02 8.8000E+01 2.9665E-02 8.9000E+01 3.0003E-02 9.0000E+01 3.0331E-02 9.1000E+01 3.0650E-02 9.2000E+01 3.1071E-02 9.3000E+01 3.6117E-02 9.4000E+01 4.7796E-02 9.5000E+01 4.9354E-02 9.6000E+01 4.7764E-02 9.7000E+01 4.2449E-02 9.8000E+01 4.1220E-02 9.9000E+01 3.9967E-02 1.0000E+02 3.8690E-02 1.0100E+02 3.7388E-02 1.0200E+02 3.5997E-02 1.0300E+02 3.4606E-02 1.0400E+02 3.3270E-02 1.0500E+02 3.1988E-02 1.0600E+02 3.0760E-02 1.0700E+02 2.9587E-02 1.0800E+02 3.0684E-02 1.0900E+02 3.1016E-02 1.1000E+02 3.0402E-02 1.1100E+02 2.9362E-02 1.1200E+02 2.8507E-02 1.1300E+02 2.7839E-02 1.1400E+02 2.7357E-02 1.1500E+02 2.7061E-02 1.1600E+02 2.6951E-02 1.1700E+02 2.7356E-02 1.1800E+02 2.7778E-02 1.1900E+02 3.0774E-02 1.2000E+02 2.8842E-02 1.2100E+02 2.9147E-02 1.2200E+02 2.8846E-02 1.2300E+02 2.7939E-02 1.2400E+02 2.6402E-02 1.2500E+02 2.4482E-02 1.2600E+02 2.2607E-02 1.2700E+02 2.0776E-02 1.2800E+02 1.8990E-02 1.2900E+02 1.7250E-02 1.3000E+02 1.5554E-02 1.3100E+02 1.3902E-02 1.3200E+02 1.2058E-02 1.3300E+02 9.6886E-03 1.3400E+02 7.6563E-03 1.3500E+02 5.9613E-03 1.3600E+02 4.6037E-03 1.3700E+02 3.5834E-03 1.3800E+02 2.9005E-03 1.3900E+02 2.5549E-03 1.4000E+02 2.5310E-03 1.4100E+02 2.5891E-03 1.4200E+02 2.6478E-03 1.4300E+02 2.7071E-03 1.4400E+02 2.7712E-03 1.4500E+02 2.8695E-03 1.4600E+02 2.9690E-03 1.4700E+02 3.0698E-03 1.4800E+02 3.1720E-03 1.4900E+02 3.2754E-03 1.5000E+02 3.3800E-03 1.5100E+02 3.4860E-03 1.5200E+02 3.5933E-03 1.5300E+02 3.7018E-03 1.5400E+02 3.8117E-03 1.5500E+02 3.9228E-03 1.5600E+02 4.0352E-03 1.5700E+02 4.1489E-03 1.5800E+02 4.2639E-03 1.5900E+02 4.3801E-03 1.6000E+02 4.4977E-03 1.6100E+02 4.6165E-03 1.6200E+02 4.7367E-03 1.6300E+02 4.8581E-03 1.6400E+02 4.9808E-03 1.6500E+02 5.1588E-03 1.6600E+02 5.3542E-03 1.6700E+02 5.5649E-03 1.6800E+02 5.7907E-03 1.6900E+02 6.0318E-03 1.7000E+02 6.2881E-03 1.7100E+02 6.5596E-03 1.7200E+02 6.8464E-03 1.7300E+02 7.1483E-03 1.7400E+02 7.4655E-03 1.7500E+02 7.7978E-03 1.7600E+02 8.1454E-03 1.7700E+02 8.5082E-03 1.7800E+02 8.8862E-03 1.7900E+02 9.2795E-03 1.8000E+02 9.6879E-03 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7.8448E-03 4.0900E+02 6.9571E-03 4.1000E+02 7.5866E-03 4.1100E+02 5.6666E-03 4.1200E+02 3.0373E-03 4.1300E+02 1.2564E-04 4.1400E+02 0.0000E+00 PHonon/examples/GRID_example/reference_3/alas.dyn1.xml0000644000175000017500000001722312341332531021113 0ustar mbamba 2 2 0 1 1.050000000000000E+001 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001 -5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000 -1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000 2.894062500000000E+002 Al 2.698000000000000E+001 As 7.492000000000000E+001 1 1.374419942227950E+001 4.440892098500626E-015 8.881784197001252E-016 4.440892098500626E-015 1.374419942227951E+001 -8.881784197001252E-016 0.000000000000000E+000 -8.881784197001252E-016 1.374419942227950E+001 1.882648431895373E+000 -3.330669073875470E-016 5.551115123125783E-016 -3.330669073875470E-016 1.882648431895373E+000 -1.110223024625157E-016 5.551115123125783E-016 1.110223024625157E-016 1.882648431895373E+000 -3.233740830843704E+000 0.000000000000000E+000 -3.552713678800501E-015 -8.881784197001252E-016 -3.233740830843702E+000 8.881784197001252E-016 -1.776356839400250E-015 0.000000000000000E+000 -3.233740830843701E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 2.117552646707185E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 2.117552646707184E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 2.117552646707184E-001, 0.000000000000000E+000 -2.117201499978771E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 4.163336342344337E-017, 0.000000000000000E+000 -2.117201499978771E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -2.117201499978772E-001, 0.000000000000000E+000 -2.117201499978772E-001, 0.000000000000000E+000 6.938893903907228E-017, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -2.117201499978772E-001, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -2.117201499978772E-001, 0.000000000000000E+000 2.119179963451864E-001, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 2.119179963451865E-001, 0.000000000000000E+000 -1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 1.387778780781446E-017, 0.000000000000000E+000 2.119179963451864E-001, 0.000000000000000E+000 1.647636533154985E-001 5.495923893972626E+000 2.854816047469810E-001,-0.000000000000000E+000 -7.346961332979882E-002, 0.000000000000000E+000 -6.427792857903991E-001, 0.000000000000000E+000 2.854457842069690E-001,-0.000000000000000E+000 -7.346039479809596E-002, 0.000000000000000E+000 -6.426986336547007E-001, 0.000000000000000E+000 1.647636533156041E-001 5.495923893976149E+000 -1.296435158155901E-001, 0.000000000000000E+000 -6.948225443909256E-001, 0.000000000000000E+000 2.183876338188386E-002, 0.000000000000000E+000 -1.296272489154876E-001, 0.000000000000000E+000 -6.947353621755444E-001, 0.000000000000000E+000 2.183602318327023E-002, 0.000000000000000E+000 1.647636533156413E-001 5.495923893977388E+000 -6.338418991602073E-001, 0.000000000000000E+000 1.090256332072737E-001, 0.000000000000000E+000 -2.939738069041042E-001, 0.000000000000000E+000 -6.337623684348209E-001, 0.000000000000000E+000 1.090119533169001E-001, 0.000000000000000E+000 -2.939369208128901E-001, 0.000000000000000E+000 1.125879743937596E+001 3.755530580884712E+002 6.958943823717053E-001, 0.000000000000000E+000 2.009232475979454E-001, 0.000000000000000E+000 6.004483243556890E-001, 0.000000000000000E+000 -2.506351646646029E-001, 0.000000000000000E+000 -7.236504924070404E-002, 0.000000000000000E+000 -2.162590595063726E-001, 0.000000000000000E+000 1.125879743937596E+001 3.755530580884714E+002 2.609846630618607E-001, 0.000000000000000E+000 -9.039161126508611E-001, 0.000000000000000E+000 1.627614675454364E-016, 0.000000000000000E+000 -9.399692777877072E-002, 0.000000000000000E+000 3.255568222366035E-001, 0.000000000000000E+000 0.000000000000000E+000, 0.000000000000000E+000 1.125879743937596E+001 3.755530580884714E+002 -5.768841714706228E-001, 0.000000000000000E+000 -1.665618291452388E-001, 0.000000000000000E+000 7.243197794081025E-001, 0.000000000000000E+000 2.077721317654101E-001, 0.000000000000000E+000 5.998934972341264E-002, 0.000000000000000E+000 -2.608729309799355E-001, 0.000000000000000E+000 PHonon/examples/GRID_example/reference_3/output.8.20000644000175000017500000002272412341332531020372 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 10021) starts on 27Feb2013 at 10:15: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 Modes are read from file bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Not done in this run Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -E W_4 Not done in this run Representation 5 1 modes -E W_4 Not done in this run Representation 6 1 modes -E* W_2 Not done in this run Compute atoms: 2, PHONON : 0.40s CPU 1.33s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05 iter # 2 total cpu time : 1.5 secs av.it.: 9.0 thresh= 7.075E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-05 iter # 3 total cpu time : 1.6 secs av.it.: 8.3 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.217E-10 iter # 4 total cpu time : 1.7 secs av.it.: 8.5 thresh= 2.284E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.911E-11 iter # 5 total cpu time : 1.8 secs av.it.: 8.3 thresh= 7.008E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.506E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done PHONON : 0.67s CPU 1.91s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.03s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) phq_init : 0.08s CPU 0.09s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.03s CPU 0.03s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.26s CPU 0.52s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.06s WALL ( 1 calls) phqscf : 0.26s CPU 0.52s WALL ( 1 calls) solve_linter : 0.26s CPU 0.48s WALL ( 1 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.26s CPU 0.52s WALL ( 1 calls) solve_linter : 0.26s CPU 0.48s WALL ( 1 calls) solve_linter : 0.26s CPU 0.48s WALL ( 1 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) ortho : 0.00s CPU 0.00s WALL ( 40 calls) cgsolve : 0.19s CPU 0.23s WALL ( 40 calls) incdrhoscf : 0.03s CPU 0.02s WALL ( 40 calls) vpsifft : 0.02s CPU 0.02s WALL ( 32 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 5 calls) mix_pot : 0.00s CPU 0.06s WALL ( 5 calls) psymdvscf : 0.01s CPU 0.01s WALL ( 5 calls) dvqpsi_us : 0.00s CPU 0.01s WALL ( 8 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 8 calls) cgsolve : 0.19s CPU 0.23s WALL ( 40 calls) ch_psi : 0.18s CPU 0.22s WALL ( 368 calls) ch_psi : 0.18s CPU 0.22s WALL ( 368 calls) h_psiq : 0.17s CPU 0.20s WALL ( 368 calls) last : 0.01s CPU 0.02s WALL ( 368 calls) h_psiq : 0.17s CPU 0.20s WALL ( 368 calls) firstfft : 0.08s CPU 0.09s WALL ( 1364 calls) secondfft : 0.06s CPU 0.09s WALL ( 1364 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 368 calls) incdrhoscf : 0.03s CPU 0.02s WALL ( 40 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 800 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) ffts : 0.00s CPU 0.00s WALL ( 14 calls) fftw : 0.18s CPU 0.20s WALL ( 3368 calls) davcio : 0.00s CPU 0.00s WALL ( 242 calls) write_rec : 0.01s CPU 0.16s WALL ( 6 calls) PHONON : 0.67s CPU 1.91s WALL This run was terminated on: 10:15: 9 27Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/GRID_example/reference_3/freq.plot.2.10000644000175000017500000000245312341332531020732 0ustar mbamba 1.0000 94.7307 1.0250 94.8855 1.0500 95.3476 1.0750 96.1101 1.1000 97.1614 1.1250 98.4854 1.1500 100.0609 1.1750 101.8618 1.2000 103.8570 1.2250 106.0101 1.2500 108.2797 1.2750 110.6184 1.3000 112.9740 1.3250 115.2883 1.3500 117.4984 1.3750 119.5373 1.4000 121.3355 1.4250 122.8246 1.4500 123.9415 1.4750 124.6345 1.5000 124.8695 1.5000 198.9100 1.4750 199.0789 1.4500 199.5755 1.4250 200.3711 1.4000 201.4229 1.3750 202.6801 1.3500 204.0891 1.3250 205.5975 1.3000 207.1573 1.2750 208.7255 1.2500 210.2645 1.2250 211.7421 1.2000 213.1307 1.1750 214.4071 1.1500 215.5513 1.1250 216.5467 1.1000 217.3796 1.0750 218.0389 1.0500 218.5160 1.0250 218.8046 1.0000 218.9013 1.0000 348.3080 1.0250 348.2830 1.0500 348.3976 1.0750 348.5065 1.1000 348.6536 1.1250 348.8338 1.1500 349.0411 1.1750 349.2688 1.2000 349.5101 1.2250 349.7581 1.2500 350.0060 1.2750 350.2478 1.3000 350.4777 1.3250 350.6909 1.3500 350.8833 1.3750 351.0513 1.4000 351.1923 1.4250 351.3040 1.4500 351.3849 1.4750 351.4338 1.5000 351.4502 PHonon/examples/GRID_example/reference_3/alas.dyn00000644000175000017500000000113212341332531020303 0ustar mbamba 4 4 4 8 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 -0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 PHonon/examples/GRID_example/reference/0000755000175000017500000000000012341332543016353 5ustar mbambaPHonon/examples/GRID_example/reference/output.1.30000644000175000017500000000372612341332531020143 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 3 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.36s CPU time, 0.40s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/matdyn.out0000644000175000017500000000000012341332531020363 0ustar mbambaPHonon/examples/GRID_example/reference/output.4.60000644000175000017500000004104212341332531020142 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.92 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_2 D_4 S_4 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_1 D_3 S_3 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.48s CPU time, 1.51s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 2.3 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 2.6 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 2.9 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.500000000 0.000000000 0.000000000 3 -0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 0.000000000 -0.500000000 0.000000000 init_run : 0.07s CPU electrons : 0.85s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.85s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 120 calls, 0.000 s avg) cegterg : 0.65s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.73s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 831 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 1534 calls, 0.000 s avg) cft3s : 1.82s CPU ( 7276 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.91s CPU time, 2.97s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.43s CPU dynmatrix : 0.00s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU solve_linter : 1.42s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) incdrhoscf : 0.15s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.10s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) ch_psi : 1.06s CPU ( 535 calls, 0.002 s avg) ch_psi : 1.06s CPU ( 535 calls, 0.002 s avg) h_psiq : 1.01s CPU ( 535 calls, 0.002 s avg) last : 0.04s CPU ( 535 calls, 0.000 s avg) h_psiq : 1.01s CPU ( 535 calls, 0.002 s avg) firstfft : 0.49s CPU ( 1858 calls, 0.000 s avg) secondfft : 0.45s CPU ( 1858 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 831 calls, 0.000 s avg) incdrhoscf : 0.15s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 1534 calls, 0.000 s avg) cft3s : 1.82s CPU ( 7276 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.6.40000644000175000017500000004567412341332531020161 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.48 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' To be done Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.08s CPU time, 2.12s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 3.0 secs av.it.: 8.5 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.618E-06 iter # 3 total cpu time : 3.5 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 4.0 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 4.5 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.688E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.08s CPU electrons : 1.40s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.40s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 200 calls, 0.000 s avg) cegterg : 1.07s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.21s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2630 calls, 0.000 s avg) cft3s : 3.10s CPU ( 12308 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.48s CPU time, 4.57s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.40s CPU dynmatrix : 0.00s CPU phqscf : 2.40s CPU solve_linter : 2.38s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.40s CPU solve_linter : 2.38s CPU solve_linter : 2.38s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 1.84s CPU ( 100 calls, 0.018 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.18s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 1.84s CPU ( 100 calls, 0.018 s avg) ch_psi : 1.81s CPU ( 929 calls, 0.002 s avg) ch_psi : 1.81s CPU ( 929 calls, 0.002 s avg) h_psiq : 1.74s CPU ( 929 calls, 0.002 s avg) last : 0.07s CPU ( 929 calls, 0.000 s avg) h_psiq : 1.74s CPU ( 929 calls, 0.002 s avg) firstfft : 0.86s CPU ( 3202 calls, 0.000 s avg) secondfft : 0.77s CPU ( 3202 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.07s CPU ( 2630 calls, 0.000 s avg) cft3s : 3.10s CPU ( 12308 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.8.10000644000175000017500000003561612341332531020153 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 To be done Representation 2 1 modes -E* W_2 Not done in this run Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -B W_3 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.23s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.774E-05 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.978E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.2 thresh= 0.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.159E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.2 thresh= 0.398E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.44s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.49s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 558 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.30s CPU ( 5030 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.23s CPU time, 2.30s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.05s CPU dynmatrix : 0.00s CPU phqscf : 1.05s CPU solve_linter : 1.03s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.05s CPU solve_linter : 1.03s CPU solve_linter : 1.03s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.78s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.78s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.77s CPU ( 362 calls, 0.002 s avg) ch_psi : 0.77s CPU ( 362 calls, 0.002 s avg) h_psiq : 0.75s CPU ( 362 calls, 0.002 s avg) last : 0.02s CPU ( 362 calls, 0.000 s avg) h_psiq : 0.75s CPU ( 362 calls, 0.002 s avg) firstfft : 0.36s CPU ( 1329 calls, 0.000 s avg) secondfft : 0.34s CPU ( 1329 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 558 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.30s CPU ( 5030 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.4.30000644000175000017500000004041412341332531020141 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.92 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_2 D_4 S_4 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.46s CPU time, 1.49s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 2.6 secs av.it.: 8.0 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 2.9 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.85s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.85s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 120 calls, 0.000 s avg) cegterg : 0.65s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.73s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 833 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1538 calls, 0.000 s avg) cft3s : 1.83s CPU ( 7280 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.90s CPU time, 2.95s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.43s CPU dynmatrix : 0.00s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.43s CPU solve_linter : 1.42s CPU solve_linter : 1.42s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.11s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.07s CPU ( 60 calls, 0.018 s avg) ch_psi : 1.06s CPU ( 537 calls, 0.002 s avg) ch_psi : 1.06s CPU ( 537 calls, 0.002 s avg) h_psiq : 1.02s CPU ( 537 calls, 0.002 s avg) last : 0.03s CPU ( 537 calls, 0.000 s avg) h_psiq : 1.02s CPU ( 537 calls, 0.002 s avg) firstfft : 0.48s CPU ( 1860 calls, 0.000 s avg) secondfft : 0.46s CPU ( 1860 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 833 calls, 0.000 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1538 calls, 0.000 s avg) cft3s : 1.83s CPU ( 7280 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.5.20000644000175000017500000004634412341332531020151 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.55 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' To be done Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.14s CPU time, 2.18s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 3.2 secs av.it.: 8.8 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 3.7 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 4.3 secs av.it.: 8.2 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.389E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.5 thresh= 0.624E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-09 iter # 6 total cpu time : 5.4 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 6.0 secs av.it.: 8.8 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.729E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 1.48s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.48s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.13s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.30s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1783 calls, 0.000 s avg) General routines calbec : 0.09s CPU ( 3369 calls, 0.000 s avg) cft3s : 4.50s CPU ( 15920 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 6.04s CPU time, 6.36s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.89s CPU dynmatrix : 0.00s CPU phqscf : 3.89s CPU solve_linter : 3.87s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.89s CPU solve_linter : 3.87s CPU solve_linter : 3.87s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 3.10s CPU ( 140 calls, 0.022 s avg) incdrhoscf : 0.34s CPU ( 140 calls, 0.002 s avg) vpsifft : 0.27s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.10s CPU ( 140 calls, 0.022 s avg) ch_psi : 3.06s CPU ( 1306 calls, 0.002 s avg) ch_psi : 3.06s CPU ( 1306 calls, 0.002 s avg) h_psiq : 2.96s CPU ( 1306 calls, 0.002 s avg) last : 0.09s CPU ( 1306 calls, 0.000 s avg) h_psiq : 2.96s CPU ( 1306 calls, 0.002 s avg) firstfft : 1.44s CPU ( 4708 calls, 0.000 s avg) secondfft : 1.34s CPU ( 4708 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1783 calls, 0.000 s avg) incdrhoscf : 0.34s CPU ( 140 calls, 0.002 s avg) General routines calbec : 0.09s CPU ( 3369 calls, 0.000 s avg) cft3s : 4.50s CPU ( 15920 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/alas.ph.out0000644000175000017500000022116712341332531020440 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 8 / 8 q-points for this run, from 1 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.42s CPU time, 0.43s wall time Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742907370 0.000000000 0.000000000 ) ( 0.000000000 13.742907370 0.000000000 ) ( 0.000000000 0.000000000 13.742907370 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23817 0.00000 0.00000 ) Py ( 0.00000 -3.23817 0.00000 ) Pz ( 0.00000 0.00000 -3.23817 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.188428 [THz] = 6.285310 [cm-1] omega( 2) = 0.188428 [THz] = 6.285310 [cm-1] omega( 3) = 0.188428 [THz] = 6.285310 [cm-1] omega( 4) = 11.258389 [THz] = 375.541936 [cm-1] omega( 5) = 11.258389 [THz] = 375.541936 [cm-1] omega( 6) = 11.258389 [THz] = 375.541936 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 6.3 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 Done PHONON : 0.51s CPU time, 0.53s wall time Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.765417 [THz] = 58.888358 [cm-1] omega( 2) = 1.765417 [THz] = 58.888358 [cm-1] omega( 3) = 4.536353 [THz] = 151.317471 [cm-1] omega( 4) = 11.004569 [THz] = 367.075334 [cm-1] omega( 5) = 11.004569 [THz] = 367.075334 [cm-1] omega( 6) = 12.136161 [THz] = 404.821443 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.9 [cm-1] --> E L_3 omega( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 Done PHONON : 0.61s CPU time, 0.63s wall time Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.019958 [THz] = 67.378980 [cm-1] omega( 2) = 2.019958 [THz] = 67.378980 [cm-1] omega( 3) = 6.496296 [THz] = 216.694540 [cm-1] omega( 4) = 10.940517 [THz] = 364.938780 [cm-1] omega( 5) = 10.940517 [THz] = 364.938780 [cm-1] omega( 6) = 11.550802 [THz] = 385.295856 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.4 [cm-1] --> E L_3 omega( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_2 D_4 S_4 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_1 D_3 S_3 Done PHONON : 0.72s CPU time, 0.74s wall time Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 0.000000000 5 0.000000000 -0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.424111 [THz] = 80.860185 [cm-1] omega( 2) = 2.424111 [THz] = 80.860185 [cm-1] omega( 3) = 4.608393 [THz] = 153.720461 [cm-1] omega( 4) = 10.666428 [THz] = 355.796098 [cm-1] omega( 5) = 10.666428 [THz] = 355.796098 [cm-1] omega( 6) = 12.370796 [THz] = 412.648065 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.9 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.9 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.6 [cm-1] --> A_1 D_1 S_1 ************************************************************************** Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' Done PHONON : 0.82s CPU time, 0.84s wall time Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 0.750000000 -0.750000000 0.250000000 5 -0.250000000 -0.750000000 -0.750000000 6 -0.750000000 0.250000000 0.750000000 7 0.750000000 0.750000000 -0.250000000 8 -0.750000000 -0.750000000 -0.250000000 9 -0.750000000 0.750000000 0.250000000 10 0.750000000 0.250000000 -0.750000000 11 -0.250000000 0.750000000 0.750000000 12 0.250000000 0.750000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 -0.750000000 0.750000000 -0.250000000 5 0.250000000 0.750000000 0.750000000 6 0.750000000 -0.250000000 -0.750000000 7 -0.750000000 -0.750000000 0.250000000 8 0.750000000 0.750000000 0.250000000 9 0.750000000 -0.750000000 -0.250000000 10 -0.750000000 -0.250000000 0.750000000 11 0.250000000 -0.750000000 -0.750000000 12 -0.250000000 -0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.623814 [THz] = 87.521605 [cm-1] omega( 2) = 3.806660 [THz] = 126.977357 [cm-1] omega( 3) = 5.904902 [THz] = 196.967641 [cm-1] omega( 4) = 10.568699 [THz] = 352.536211 [cm-1] omega( 5) = 10.588192 [THz] = 353.186404 [cm-1] omega( 6) = 11.477358 [THz] = 382.846004 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.5 [cm-1] --> A'' omega( 2 - 2) = 127.0 [cm-1] --> A' omega( 3 - 3) = 197.0 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.8 [cm-1] --> A' ************************************************************************** Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' Done PHONON : 0.93s CPU time, 0.95s wall time Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 0.500000000 7 0.500000000 0.500000000 0.000000000 8 -0.500000000 -0.500000000 0.000000000 9 -0.500000000 0.500000000 0.000000000 10 0.500000000 0.000000000 -0.500000000 11 0.000000000 0.500000000 0.500000000 12 0.000000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.518007 [THz] = 83.992229 [cm-1] omega( 2) = 3.827126 [THz] = 127.660034 [cm-1] omega( 3) = 5.427841 [THz] = 181.054503 [cm-1] omega( 4) = 10.717985 [THz] = 357.515883 [cm-1] omega( 5) = 10.737325 [THz] = 358.160988 [cm-1] omega( 6) = 11.301673 [THz] = 376.985736 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 84.0 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 181.1 [cm-1] --> A' omega( 4 - 4) = 357.5 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 1.02s CPU time, 1.05s wall time Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.847289 [THz] = 94.975979 [cm-1] omega( 2) = 2.847289 [THz] = 94.975979 [cm-1] omega( 3) = 6.566933 [THz] = 219.050747 [cm-1] omega( 4) = 10.442674 [THz] = 348.332430 [cm-1] omega( 5) = 10.442674 [THz] = 348.332430 [cm-1] omega( 6) = 12.209744 [THz] = 407.275919 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 95.0 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.1 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 Done Representation 5 1 modes -B W_3 Done Representation 6 1 modes -B W_3 Done PHONON : 1.13s CPU time, 1.17s wall time Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.748772 [THz] = 125.046403 [cm-1] omega( 2) = 4.018842 [THz] = 134.055016 [cm-1] omega( 3) = 5.967925 [THz] = 199.069866 [cm-1] omega( 4) = 10.536946 [THz] = 351.477025 [cm-1] omega( 5) = 10.643734 [THz] = 355.039101 [cm-1] omega( 6) = 10.758518 [THz] = 358.867933 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.1 [cm-1] --> E W_4 omega( 3 - 3) = 199.1 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.0 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.51s CPU ( 7 calls, 0.072 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.03s CPU ( 7 calls, 0.004 s avg) Called by electrons: v_of_rho : 0.01s CPU ( 8 calls, 0.002 s avg) Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.01s CPU ( 24 calls, 0.000 s avg) Parallel routines PHONON : 1.14s CPU time, 1.21s wall time INITIALIZATION: phq_setup : 0.08s CPU ( 8 calls, 0.010 s avg) init_vloc : 0.01s CPU ( 8 calls, 0.001 s avg) init_us_1 : 0.23s CPU ( 8 calls, 0.029 s avg) DYNAMICAL MATRIX: phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) dynmatrix : 0.01s CPU ( 8 calls, 0.002 s avg) phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) General routines cft3s : 0.01s CPU ( 24 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.4.10000644000175000017500000004127012341332531020140 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.96 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 To be done Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_2 D_4 S_4 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.50s CPU time, 1.52s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 2.1 secs av.it.: 8.0 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 2.3 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-05 iter # 4 total cpu time : 2.6 secs av.it.: 8.2 thresh= 0.145E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.257E-07 iter # 5 total cpu time : 2.9 secs av.it.: 8.7 thresh= 0.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.708E-10 iter # 6 total cpu time : 3.2 secs av.it.: 8.2 thresh= 0.842E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-10 iter # 7 total cpu time : 3.5 secs av.it.: 7.3 thresh= 0.692E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.433E-10 iter # 8 total cpu time : 3.8 secs av.it.: 7.1 thresh= 0.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.88s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.88s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 156 calls, 0.000 s avg) cegterg : 0.68s CPU ( 24 calls, 0.028 s avg) Called by *egterg: h_psi : 0.76s CPU ( 296 calls, 0.003 s avg) g_psi : 0.01s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1159 calls, 0.000 s avg) General routines calbec : 0.06s CPU ( 2190 calls, 0.000 s avg) cft3s : 2.59s CPU ( 10253 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) Parallel routines PHONON : 3.79s CPU time, 3.87s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.29s CPU dynmatrix : 0.00s CPU phqscf : 2.29s CPU solve_linter : 2.28s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.29s CPU solve_linter : 2.28s CPU solve_linter : 2.28s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 96 calls, 0.000 s avg) cgsolve : 1.74s CPU ( 96 calls, 0.018 s avg) incdrhoscf : 0.22s CPU ( 96 calls, 0.002 s avg) vpsifft : 0.18s CPU ( 84 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 8 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.74s CPU ( 96 calls, 0.018 s avg) ch_psi : 1.72s CPU ( 863 calls, 0.002 s avg) ch_psi : 1.72s CPU ( 863 calls, 0.002 s avg) h_psiq : 1.66s CPU ( 863 calls, 0.002 s avg) last : 0.05s CPU ( 863 calls, 0.000 s avg) h_psiq : 1.66s CPU ( 863 calls, 0.002 s avg) firstfft : 0.79s CPU ( 3054 calls, 0.000 s avg) secondfft : 0.74s CPU ( 3054 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1159 calls, 0.000 s avg) incdrhoscf : 0.22s CPU ( 96 calls, 0.002 s avg) General routines calbec : 0.06s CPU ( 2190 calls, 0.000 s avg) cft3s : 2.59s CPU ( 10253 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) write_rec : 0.05s CPU ( 9 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.5.10000644000175000017500000004636412341332531020152 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.54 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' To be done Representation 2 1 modes -A'' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.12s CPU time, 2.16s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 3.1 secs av.it.: 8.7 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 3.6 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 4.2 secs av.it.: 8.5 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.746E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.7 thresh= 0.864E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.607E-09 iter # 6 total cpu time : 5.3 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.990E-11 iter # 7 total cpu time : 5.9 secs av.it.: 8.4 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 1.47s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.47s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 240 calls, 0.000 s avg) cegterg : 1.11s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.27s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1793 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.32s CPU ( 16020 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 5.89s CPU time, 5.99s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.77s CPU dynmatrix : 0.00s CPU phqscf : 3.77s CPU solve_linter : 3.75s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.77s CPU solve_linter : 3.75s CPU solve_linter : 3.75s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 2.95s CPU ( 140 calls, 0.021 s avg) incdrhoscf : 0.35s CPU ( 140 calls, 0.003 s avg) vpsifft : 0.29s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.95s CPU ( 140 calls, 0.021 s avg) ch_psi : 2.91s CPU ( 1316 calls, 0.002 s avg) ch_psi : 2.91s CPU ( 1316 calls, 0.002 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) last : 0.10s CPU ( 1316 calls, 0.000 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) firstfft : 1.30s CPU ( 4758 calls, 0.000 s avg) secondfft : 1.31s CPU ( 4758 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1793 calls, 0.000 s avg) incdrhoscf : 0.35s CPU ( 140 calls, 0.003 s avg) General routines calbec : 0.10s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.32s CPU ( 16020 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.1.20000644000175000017500000002160512341332531020136 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 To be done Compute atoms: 1, PHONON : 0.41s CPU time, 0.42s wall time Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 0.8 secs av.it.: 10.0 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-09 iter # 3 total cpu time : 1.0 secs av.it.: 9.3 thresh= 0.180E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 1.2 secs av.it.: 9.5 thresh= 0.549E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-11 iter # 5 total cpu time : 1.4 secs av.it.: 9.5 thresh= 0.113E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.460E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.742907370 0.000000000 0.000000000 ) ( 0.000000000 13.742907370 0.000000000 ) ( 0.000000000 0.000000000 13.742907370 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88300 0.00000 0.00000 ) Py ( 0.00000 1.88300 0.00000 ) Pz ( 0.00000 0.00000 1.88300 ) atom 2 As Px ( -3.23817 0.00000 0.00000 ) Py ( 0.00000 -3.23817 0.00000 ) Pz ( 0.00000 0.00000 -3.23817 ) Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 16 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.01s CPU ( 419 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 876 calls, 0.000 s avg) cft3s : 0.93s CPU ( 3574 calls, 0.000 s avg) davcio : 0.00s CPU ( 154 calls, 0.000 s avg) Parallel routines PHONON : 1.68s CPU time, 1.84s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 1.26s CPU dynmatrix : 0.00s CPU phqscf : 1.26s CPU solve_linter : 0.99s CPU drhodv : 0.00s CPU add_zstar_ue : 0.27s CPU phqscf : 1.26s CPU solve_linter : 0.99s CPU solve_linter : 0.99s CPU dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) ortho : 0.00s CPU ( 36 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 24 calls, 0.002 s avg) dv_of_drho : 0.02s CPU ( 15 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.002 s avg) psymdvscf : 0.11s CPU ( 5 calls, 0.022 s avg) dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) ch_psi : 0.91s CPU ( 419 calls, 0.002 s avg) ch_psi : 0.91s CPU ( 419 calls, 0.002 s avg) h_psiq : 0.88s CPU ( 419 calls, 0.002 s avg) last : 0.03s CPU ( 419 calls, 0.000 s avg) h_psiq : 0.88s CPU ( 419 calls, 0.002 s avg) firstfft : 0.44s CPU ( 1517 calls, 0.000 s avg) secondfft : 0.38s CPU ( 1517 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 419 calls, 0.000 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 876 calls, 0.000 s avg) cft3s : 0.93s CPU ( 3574 calls, 0.000 s avg) davcio : 0.00s CPU ( 154 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.4.50000644000175000017500000004035412341332531020146 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.91 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_2 D_4 S_4 Done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.46s CPU time, 1.50s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 2.3 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 2.7 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 3.0 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.666E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 0.84s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.84s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 120 calls, 0.000 s avg) cegterg : 0.64s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.71s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.04s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 847 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 1566 calls, 0.000 s avg) cft3s : 1.91s CPU ( 7414 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.99s CPU time, 3.07s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.52s CPU dynmatrix : 0.00s CPU phqscf : 1.52s CPU solve_linter : 1.51s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.52s CPU solve_linter : 1.51s CPU solve_linter : 1.51s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.17s CPU ( 60 calls, 0.019 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.10s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.17s CPU ( 60 calls, 0.019 s avg) ch_psi : 1.16s CPU ( 551 calls, 0.002 s avg) ch_psi : 1.16s CPU ( 551 calls, 0.002 s avg) h_psiq : 1.10s CPU ( 551 calls, 0.002 s avg) last : 0.05s CPU ( 551 calls, 0.000 s avg) h_psiq : 1.10s CPU ( 551 calls, 0.002 s avg) firstfft : 0.52s CPU ( 1927 calls, 0.000 s avg) secondfft : 0.50s CPU ( 1927 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 847 calls, 0.000 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 1566 calls, 0.000 s avg) cft3s : 1.91s CPU ( 7414 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.2.60000644000175000017500000000372612341332531020147 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.37s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/output.6.20000644000175000017500000004675412341332531020157 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.51 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A'' To be done Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.11s CPU time, 2.21s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-04 iter # 2 total cpu time : 3.0 secs av.it.: 8.7 thresh= 0.502E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.913E-04 iter # 3 total cpu time : 3.5 secs av.it.: 7.5 thresh= 0.956E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-06 iter # 4 total cpu time : 4.0 secs av.it.: 8.6 thresh= 0.395E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-08 iter # 5 total cpu time : 4.5 secs av.it.: 8.6 thresh= 0.477E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-09 iter # 6 total cpu time : 5.1 secs av.it.: 8.6 thresh= 0.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.221E-10 iter # 7 total cpu time : 5.6 secs av.it.: 8.6 thresh= 0.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.162E-11 iter # 8 total cpu time : 6.1 secs av.it.: 8.3 thresh= 0.127E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-11 iter # 9 total cpu time : 6.5 secs av.it.: 7.5 thresh= 0.166E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.101E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.08s CPU electrons : 1.44s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.43s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.05s CPU ( 280 calls, 0.000 s avg) cegterg : 1.10s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.25s CPU ( 492 calls, 0.003 s avg) g_psi : 0.02s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.05s CPU ( 2157 calls, 0.000 s avg) General routines calbec : 0.11s CPU ( 4102 calls, 0.000 s avg) cft3s : 4.85s CPU ( 19184 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) Parallel routines PHONON : 6.57s CPU time, 6.74s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 4.46s CPU dynmatrix : 0.00s CPU phqscf : 4.46s CPU solve_linter : 4.44s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 4.46s CPU solve_linter : 4.44s CPU solve_linter : 4.44s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 180 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) incdrhoscf : 0.41s CPU ( 180 calls, 0.002 s avg) vpsifft : 0.35s CPU ( 160 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 9 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 9 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 9 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) ch_psi : 3.46s CPU ( 1665 calls, 0.002 s avg) ch_psi : 3.46s CPU ( 1665 calls, 0.002 s avg) h_psiq : 3.31s CPU ( 1665 calls, 0.002 s avg) last : 0.13s CPU ( 1665 calls, 0.000 s avg) h_psiq : 3.31s CPU ( 1665 calls, 0.002 s avg) firstfft : 1.63s CPU ( 5994 calls, 0.000 s avg) secondfft : 1.46s CPU ( 5994 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 2157 calls, 0.000 s avg) incdrhoscf : 0.41s CPU ( 180 calls, 0.002 s avg) General routines calbec : 0.11s CPU ( 4102 calls, 0.000 s avg) cft3s : 4.85s CPU ( 19184 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) write_rec : 0.06s CPU ( 10 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.6.50000644000175000017500000004667412341332531020163 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.48 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.07s CPU time, 2.12s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 3.0 secs av.it.: 8.8 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 3.5 secs av.it.: 7.5 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 4.0 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.645E-08 iter # 5 total cpu time : 4.5 secs av.it.: 8.2 thresh= 0.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.422E-09 iter # 6 total cpu time : 5.0 secs av.it.: 8.5 thresh= 0.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.923E-11 iter # 7 total cpu time : 5.5 secs av.it.: 8.6 thresh= 0.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-11 iter # 8 total cpu time : 6.0 secs av.it.: 8.4 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.350E-11 iter # 9 total cpu time : 6.5 secs av.it.: 7.6 thresh= 0.187E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.478E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 1.41s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.41s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.04s CPU ( 280 calls, 0.000 s avg) cegterg : 1.07s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.22s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.06s CPU ( 2158 calls, 0.000 s avg) General routines calbec : 0.12s CPU ( 4104 calls, 0.000 s avg) cft3s : 4.78s CPU ( 19268 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) Parallel routines PHONON : 6.52s CPU time, 6.67s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 4.45s CPU dynmatrix : 0.00s CPU phqscf : 4.45s CPU solve_linter : 4.43s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 4.45s CPU solve_linter : 4.43s CPU solve_linter : 4.43s CPU dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 180 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) incdrhoscf : 0.42s CPU ( 180 calls, 0.002 s avg) vpsifft : 0.34s CPU ( 160 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 9 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 9 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 9 calls, 0.001 s avg) dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.49s CPU ( 180 calls, 0.019 s avg) ch_psi : 3.44s CPU ( 1666 calls, 0.002 s avg) ch_psi : 3.44s CPU ( 1666 calls, 0.002 s avg) h_psiq : 3.30s CPU ( 1666 calls, 0.002 s avg) last : 0.13s CPU ( 1666 calls, 0.000 s avg) h_psiq : 3.30s CPU ( 1666 calls, 0.002 s avg) firstfft : 1.60s CPU ( 6036 calls, 0.000 s avg) secondfft : 1.44s CPU ( 6036 calls, 0.000 s avg) add_vuspsi : 0.06s CPU ( 2158 calls, 0.000 s avg) incdrhoscf : 0.42s CPU ( 180 calls, 0.002 s avg) General routines calbec : 0.12s CPU ( 4104 calls, 0.000 s avg) cft3s : 4.78s CPU ( 19268 calls, 0.000 s avg) davcio : 0.00s CPU ( 1074 calls, 0.000 s avg) write_rec : 0.06s CPU ( 10 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/q2r.out0000644000175000017500000000705712341332531017616 0ustar mbamba reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74291 0.00000 0.00000 0.00000 13.74291 0.00000 0.00000 0.00000 13.74291 na= 1 1.88286 0.00000 0.00000 0.00000 1.88286 0.00000 0.00000 0.00000 1.88286 na= 2 -3.23368 0.00000 0.00000 0.00000 -3.23368 0.00000 0.00000 0.00000 -3.23368 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 -0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) PHonon/examples/GRID_example/reference/output.1.50000644000175000017500000000372612341332531020145 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.37s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.1.60000644000175000017500000000372612341332531020146 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.36s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.6.30000644000175000017500000004571412341332531020153 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.49 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.08s CPU time, 2.12s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.4 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 2 total cpu time : 2.9 secs av.it.: 8.5 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.495E-07 iter # 3 total cpu time : 3.5 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-09 iter # 4 total cpu time : 3.9 secs av.it.: 7.7 thresh= 0.242E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 4.4 secs av.it.: 7.5 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.420E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.08s CPU electrons : 1.41s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.41s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) cegterg : 1.08s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.22s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1394 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2576 calls, 0.000 s avg) cft3s : 3.08s CPU ( 12048 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.44s CPU time, 4.52s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.35s CPU dynmatrix : 0.00s CPU phqscf : 2.35s CPU solve_linter : 2.34s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.35s CPU solve_linter : 2.34s CPU solve_linter : 2.34s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 1.80s CPU ( 100 calls, 0.018 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.17s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 1.80s CPU ( 100 calls, 0.018 s avg) ch_psi : 1.79s CPU ( 902 calls, 0.002 s avg) ch_psi : 1.79s CPU ( 902 calls, 0.002 s avg) h_psiq : 1.72s CPU ( 902 calls, 0.002 s avg) last : 0.06s CPU ( 902 calls, 0.000 s avg) h_psiq : 1.72s CPU ( 902 calls, 0.002 s avg) firstfft : 0.84s CPU ( 3072 calls, 0.000 s avg) secondfft : 0.76s CPU ( 3072 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1394 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.07s CPU ( 2576 calls, 0.000 s avg) cft3s : 3.08s CPU ( 12048 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.2.50000644000175000017500000000372612341332531020146 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.37s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/output.5.60000644000175000017500000005073612341332531020155 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.56 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.15s CPU time, 2.19s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 3.2 secs av.it.: 8.9 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 3.7 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 4.3 secs av.it.: 8.1 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.298E-08 iter # 5 total cpu time : 4.9 secs av.it.: 8.6 thresh= 0.546E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.210E-09 iter # 6 total cpu time : 5.5 secs av.it.: 8.7 thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 6.0 secs av.it.: 8.7 thresh= 0.328E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.235E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.750000000 0.250000000 -0.750000000 4 -0.250000000 0.750000000 0.750000000 5 0.250000000 0.750000000 -0.750000000 6 -0.250000000 -0.750000000 -0.750000000 7 0.250000000 -0.750000000 0.750000000 8 0.750000000 0.750000000 -0.250000000 9 0.750000000 -0.750000000 0.250000000 10 -0.750000000 -0.750000000 -0.250000000 11 -0.750000000 0.750000000 0.250000000 12 -0.750000000 0.250000000 0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.750000000 -0.250000000 0.750000000 4 0.250000000 -0.750000000 -0.750000000 5 -0.250000000 -0.750000000 0.750000000 6 0.250000000 0.750000000 0.750000000 7 -0.250000000 0.750000000 -0.750000000 8 -0.750000000 -0.750000000 0.250000000 9 -0.750000000 0.750000000 -0.250000000 10 0.750000000 0.750000000 0.250000000 11 0.750000000 -0.750000000 -0.250000000 12 0.750000000 -0.250000000 -0.750000000 init_run : 0.07s CPU electrons : 1.49s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.49s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.13s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.30s CPU ( 477 calls, 0.003 s avg) g_psi : 0.04s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.05s CPU ( 1787 calls, 0.000 s avg) General routines calbec : 0.12s CPU ( 3377 calls, 0.000 s avg) cft3s : 4.48s CPU ( 15924 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 6.06s CPU time, 6.36s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.91s CPU dynmatrix : 0.00s CPU phqscf : 3.91s CPU solve_linter : 3.89s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.91s CPU solve_linter : 3.89s CPU solve_linter : 3.89s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 3.09s CPU ( 140 calls, 0.022 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) vpsifft : 0.29s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.09s CPU ( 140 calls, 0.022 s avg) ch_psi : 3.06s CPU ( 1310 calls, 0.002 s avg) ch_psi : 3.06s CPU ( 1310 calls, 0.002 s avg) h_psiq : 2.94s CPU ( 1310 calls, 0.002 s avg) last : 0.11s CPU ( 1310 calls, 0.000 s avg) h_psiq : 2.94s CPU ( 1310 calls, 0.002 s avg) firstfft : 1.43s CPU ( 4710 calls, 0.000 s avg) secondfft : 1.32s CPU ( 4710 calls, 0.000 s avg) add_vuspsi : 0.05s CPU ( 1787 calls, 0.000 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) General routines calbec : 0.12s CPU ( 3377 calls, 0.000 s avg) cft3s : 4.48s CPU ( 15924 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.40000644000175000017500000003422212341332531020141 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.43 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.93s CPU time, 0.96s wall time Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 1.2 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 1.3 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 4 total cpu time : 1.4 secs av.it.: 7.6 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.399E-08 iter # 5 total cpu time : 1.6 secs av.it.: 7.8 thresh= 0.632E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.716E-10 iter # 6 total cpu time : 1.7 secs av.it.: 8.4 thresh= 0.846E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.124E-11 iter # 7 total cpu time : 1.8 secs av.it.: 8.0 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 init_run : 0.07s CPU electrons : 0.35s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.35s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 60 calls, 0.000 s avg) cegterg : 0.27s CPU ( 10 calls, 0.027 s avg) Called by *egterg: h_psi : 0.31s CPU ( 124 calls, 0.002 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 429 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 804 calls, 0.000 s avg) cft3s : 0.98s CPU ( 3875 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) Parallel routines PHONON : 1.84s CPU time, 1.89s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.90s CPU dynmatrix : 0.00s CPU phqscf : 0.90s CPU solve_linter : 0.89s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.90s CPU solve_linter : 0.89s CPU solve_linter : 0.89s CPU dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) ortho : 0.00s CPU ( 35 calls, 0.000 s avg) cgsolve : 0.65s CPU ( 35 calls, 0.018 s avg) incdrhoscf : 0.09s CPU ( 35 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 30 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 7 calls, 0.003 s avg) dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 5 calls, 0.000 s avg) cgsolve : 0.65s CPU ( 35 calls, 0.018 s avg) ch_psi : 0.64s CPU ( 305 calls, 0.002 s avg) ch_psi : 0.64s CPU ( 305 calls, 0.002 s avg) h_psiq : 0.61s CPU ( 305 calls, 0.002 s avg) last : 0.03s CPU ( 305 calls, 0.000 s avg) h_psiq : 0.61s CPU ( 305 calls, 0.002 s avg) firstfft : 0.29s CPU ( 1102 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1102 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 429 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 35 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 804 calls, 0.000 s avg) cft3s : 0.98s CPU ( 3875 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) write_rec : 0.04s CPU ( 8 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.6.10000644000175000017500000004657012341332531020152 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.49 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A'' Not done in this run Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.09s CPU time, 2.11s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 3.0 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-03 iter # 3 total cpu time : 3.5 secs av.it.: 7.7 thresh= 0.271E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.163E-05 iter # 4 total cpu time : 4.0 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.532E-08 iter # 5 total cpu time : 4.5 secs av.it.: 8.4 thresh= 0.730E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.401E-09 iter # 6 total cpu time : 5.0 secs av.it.: 8.6 thresh= 0.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-10 iter # 7 total cpu time : 5.5 secs av.it.: 8.3 thresh= 0.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11 iter # 8 total cpu time : 6.0 secs av.it.: 8.2 thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.926E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 1.42s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.42s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 260 calls, 0.000 s avg) cegterg : 1.08s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.23s CPU ( 492 calls, 0.002 s avg) g_psi : 0.03s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1970 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 3728 calls, 0.000 s avg) cft3s : 4.43s CPU ( 17639 calls, 0.000 s avg) davcio : 0.01s CPU ( 962 calls, 0.000 s avg) Parallel routines PHONON : 6.06s CPU time, 6.16s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.97s CPU dynmatrix : 0.00s CPU phqscf : 3.97s CPU solve_linter : 3.95s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.97s CPU solve_linter : 3.95s CPU solve_linter : 3.95s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 160 calls, 0.000 s avg) cgsolve : 3.12s CPU ( 160 calls, 0.019 s avg) incdrhoscf : 0.36s CPU ( 160 calls, 0.002 s avg) vpsifft : 0.32s CPU ( 140 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 8 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 3.12s CPU ( 160 calls, 0.019 s avg) ch_psi : 3.08s CPU ( 1478 calls, 0.002 s avg) ch_psi : 3.08s CPU ( 1478 calls, 0.002 s avg) h_psiq : 2.96s CPU ( 1478 calls, 0.002 s avg) last : 0.11s CPU ( 1478 calls, 0.000 s avg) h_psiq : 2.96s CPU ( 1478 calls, 0.002 s avg) firstfft : 1.45s CPU ( 5383 calls, 0.000 s avg) secondfft : 1.31s CPU ( 5383 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1970 calls, 0.000 s avg) incdrhoscf : 0.36s CPU ( 160 calls, 0.002 s avg) General routines calbec : 0.10s CPU ( 3728 calls, 0.000 s avg) cft3s : 4.43s CPU ( 17639 calls, 0.000 s avg) davcio : 0.01s CPU ( 962 calls, 0.000 s avg) write_rec : 0.06s CPU ( 9 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.5.40000644000175000017500000004567412341332531020160 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.55 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' To be done Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.14s CPU time, 2.17s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 3.1 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 3.7 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 4.3 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.144E-10 iter # 5 total cpu time : 4.8 secs av.it.: 8.2 thresh= 0.379E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.569E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.07s CPU electrons : 1.47s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.47s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) cegterg : 1.12s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.29s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.05s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2645 calls, 0.000 s avg) cft3s : 3.46s CPU ( 12320 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.83s CPU time, 4.90s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.69s CPU dynmatrix : 0.00s CPU phqscf : 2.69s CPU solve_linter : 2.67s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.69s CPU solve_linter : 2.67s CPU solve_linter : 2.67s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 100 calls, 0.000 s avg) cgsolve : 2.09s CPU ( 100 calls, 0.021 s avg) incdrhoscf : 0.26s CPU ( 100 calls, 0.003 s avg) vpsifft : 0.19s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.00s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.09s CPU ( 100 calls, 0.021 s avg) ch_psi : 2.07s CPU ( 944 calls, 0.002 s avg) ch_psi : 2.07s CPU ( 944 calls, 0.002 s avg) h_psiq : 1.99s CPU ( 944 calls, 0.002 s avg) last : 0.06s CPU ( 944 calls, 0.000 s avg) h_psiq : 1.99s CPU ( 944 calls, 0.002 s avg) firstfft : 0.96s CPU ( 3231 calls, 0.000 s avg) secondfft : 0.92s CPU ( 3231 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1421 calls, 0.000 s avg) incdrhoscf : 0.26s CPU ( 100 calls, 0.003 s avg) General routines calbec : 0.07s CPU ( 2645 calls, 0.000 s avg) cft3s : 3.46s CPU ( 12320 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.10000644000175000017500000003314012341332531020134 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.43 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -E L_3 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.93s CPU time, 0.96s wall time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.1 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 1.4 secs av.it.: 9.2 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 1.7 secs av.it.: 9.0 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-10 iter # 4 total cpu time : 2.0 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.705E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.36s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.36s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 45 calls, 0.000 s avg) cegterg : 0.27s CPU ( 10 calls, 0.027 s avg) Called by *egterg: h_psi : 0.31s CPU ( 124 calls, 0.002 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 519 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1004 calls, 0.000 s avg) cft3s : 1.16s CPU ( 4549 calls, 0.000 s avg) davcio : 0.00s CPU ( 201 calls, 0.000 s avg) Parallel routines PHONON : 2.01s CPU time, 2.06s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.08s CPU dynmatrix : 0.00s CPU phqscf : 1.08s CPU solve_linter : 1.07s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.08s CPU solve_linter : 1.07s CPU solve_linter : 1.07s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.82s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 30 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 4 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 4 calls, 0.004 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 0.82s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.81s CPU ( 395 calls, 0.002 s avg) ch_psi : 0.81s CPU ( 395 calls, 0.002 s avg) h_psiq : 0.78s CPU ( 395 calls, 0.002 s avg) last : 0.03s CPU ( 395 calls, 0.000 s avg) h_psiq : 0.78s CPU ( 395 calls, 0.002 s avg) firstfft : 0.38s CPU ( 1395 calls, 0.000 s avg) secondfft : 0.35s CPU ( 1395 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 519 calls, 0.000 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1004 calls, 0.000 s avg) cft3s : 1.16s CPU ( 4549 calls, 0.000 s avg) davcio : 0.00s CPU ( 201 calls, 0.000 s avg) write_rec : 0.03s CPU ( 5 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.2.20000644000175000017500000003747212341332531020150 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.84 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.35s CPU time, 1.39s wall time Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.6 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 1.8 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 2.0 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.634E-05 iter # 4 total cpu time : 2.3 secs av.it.: 7.2 thresh= 0.252E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-06 iter # 5 total cpu time : 2.5 secs av.it.: 7.6 thresh= 0.374E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.530E-08 iter # 6 total cpu time : 2.7 secs av.it.: 6.9 thresh= 0.728E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.480E-09 iter # 7 total cpu time : 3.0 secs av.it.: 7.3 thresh= 0.219E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.359E-10 iter # 8 total cpu time : 3.2 secs av.it.: 7.2 thresh= 0.599E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.172E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.76s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.76s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.02s CPU ( 130 calls, 0.000 s avg) cegterg : 0.60s CPU ( 20 calls, 0.030 s avg) Called by *egterg: h_psi : 0.68s CPU ( 240 calls, 0.003 s avg) g_psi : 0.01s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 919 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 1738 calls, 0.000 s avg) cft3s : 2.15s CPU ( 8233 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) Parallel routines PHONON : 3.23s CPU time, 3.33s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.87s CPU dynmatrix : 0.00s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU solve_linter : 1.86s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.01s CPU ( 80 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) incdrhoscf : 0.18s CPU ( 80 calls, 0.002 s avg) vpsifft : 0.16s CPU ( 70 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) ch_psi : 1.37s CPU ( 679 calls, 0.002 s avg) ch_psi : 1.37s CPU ( 679 calls, 0.002 s avg) h_psiq : 1.31s CPU ( 679 calls, 0.002 s avg) last : 0.05s CPU ( 679 calls, 0.000 s avg) h_psiq : 1.31s CPU ( 679 calls, 0.002 s avg) firstfft : 0.64s CPU ( 2393 calls, 0.000 s avg) secondfft : 0.59s CPU ( 2393 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 919 calls, 0.000 s avg) incdrhoscf : 0.18s CPU ( 80 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 1738 calls, 0.000 s avg) cft3s : 2.15s CPU ( 8233 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) write_rec : 0.05s CPU ( 9 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.7.60000644000175000017500000000372612341332531020154 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) Parallel routines PHONON : 0.39s CPU time, 0.40s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.001 s avg) PHonon/examples/GRID_example/reference/output.7.50000644000175000017500000000372612341332531020153 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.39s CPU time, 0.40s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.8.30000644000175000017500000003555612341332531020160 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.66 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -B W_3 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.19s CPU time, 1.30s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 1.6 secs av.it.: 9.2 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-08 iter # 4 total cpu time : 2.0 secs av.it.: 8.8 thresh= 0.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.570E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.8 thresh= 0.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.58s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.58s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.44s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.50s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 571 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1058 calls, 0.000 s avg) cft3s : 1.34s CPU ( 5118 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.25s CPU time, 2.39s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.06s CPU dynmatrix : 0.00s CPU phqscf : 1.06s CPU solve_linter : 1.04s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.06s CPU solve_linter : 1.04s CPU solve_linter : 1.04s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.002 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.08s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.002 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.79s CPU ( 375 calls, 0.002 s avg) ch_psi : 0.79s CPU ( 375 calls, 0.002 s avg) h_psiq : 0.75s CPU ( 375 calls, 0.002 s avg) last : 0.03s CPU ( 375 calls, 0.000 s avg) h_psiq : 0.75s CPU ( 375 calls, 0.002 s avg) firstfft : 0.37s CPU ( 1373 calls, 0.000 s avg) secondfft : 0.34s CPU ( 1373 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 571 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 1058 calls, 0.000 s avg) cft3s : 1.34s CPU ( 5118 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.30000644000175000017500000003330412341332531020140 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.45 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.96s CPU time, 1.00s wall time Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 1.5 secs av.it.: 9.1 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-08 iter # 3 total cpu time : 1.7 secs av.it.: 8.9 thresh= 0.943E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.146E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.9 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.752E-11 iter # 5 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.260E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.38s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.38s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 50 calls, 0.000 s avg) cegterg : 0.29s CPU ( 10 calls, 0.029 s avg) Called by *egterg: h_psi : 0.33s CPU ( 124 calls, 0.003 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 598 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1162 calls, 0.000 s avg) cft3s : 1.42s CPU ( 5289 calls, 0.000 s avg) davcio : 0.00s CPU ( 251 calls, 0.000 s avg) Parallel routines PHONON : 2.33s CPU time, 2.40s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.36s CPU dynmatrix : 0.00s CPU phqscf : 1.36s CPU solve_linter : 1.35s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.36s CPU solve_linter : 1.35s CPU solve_linter : 1.35s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.00s CPU ( 50 calls, 0.000 s avg) cgsolve : 1.02s CPU ( 50 calls, 0.020 s avg) incdrhoscf : 0.13s CPU ( 50 calls, 0.003 s avg) vpsifft : 0.09s CPU ( 40 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.005 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 1.02s CPU ( 50 calls, 0.020 s avg) ch_psi : 1.02s CPU ( 474 calls, 0.002 s avg) ch_psi : 1.02s CPU ( 474 calls, 0.002 s avg) h_psiq : 0.98s CPU ( 474 calls, 0.002 s avg) last : 0.03s CPU ( 474 calls, 0.000 s avg) h_psiq : 0.98s CPU ( 474 calls, 0.002 s avg) firstfft : 0.47s CPU ( 1682 calls, 0.000 s avg) secondfft : 0.44s CPU ( 1682 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 598 calls, 0.000 s avg) incdrhoscf : 0.13s CPU ( 50 calls, 0.003 s avg) General routines calbec : 0.04s CPU ( 1162 calls, 0.000 s avg) cft3s : 1.42s CPU ( 5289 calls, 0.000 s avg) davcio : 0.00s CPU ( 251 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.6.60000644000175000017500000004745612341332531020163 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 6 to 6: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 0.0000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/6.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 1.49 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.2500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A'' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' Done Representation 6 1 modes -A' To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.09s CPU time, 2.12s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 2.5 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 3.0 secs av.it.: 8.5 thresh= 0.830E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 3.4 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.510E-06 iter # 4 total cpu time : 3.9 secs av.it.: 8.2 thresh= 0.714E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.435E-08 iter # 5 total cpu time : 4.4 secs av.it.: 8.0 thresh= 0.659E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.794E-10 iter # 6 total cpu time : 4.9 secs av.it.: 8.8 thresh= 0.891E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-10 iter # 7 total cpu time : 5.4 secs av.it.: 8.7 thresh= 0.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.880E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.500000000 0.000000000 -0.500000000 4 0.000000000 0.500000000 0.500000000 5 0.000000000 0.500000000 -0.500000000 6 0.000000000 -0.500000000 -0.500000000 7 0.000000000 -0.500000000 0.500000000 8 0.500000000 0.500000000 0.000000000 9 0.500000000 -0.500000000 0.000000000 10 -0.500000000 -0.500000000 0.000000000 11 -0.500000000 0.500000000 0.000000000 12 -0.500000000 0.000000000 0.500000000 init_run : 0.07s CPU electrons : 1.41s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.41s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.07s CPU ( 40 calls, 0.027 s avg) Called by *egterg: h_psi : 1.23s CPU ( 492 calls, 0.002 s avg) g_psi : 0.02s CPU ( 412 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 452 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1775 calls, 0.000 s avg) General routines calbec : 0.10s CPU ( 3338 calls, 0.000 s avg) cft3s : 3.91s CPU ( 15756 calls, 0.000 s avg) davcio : 0.01s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 5.47s CPU time, 5.58s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.38s CPU dynmatrix : 0.00s CPU phqscf : 3.38s CPU solve_linter : 3.36s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.38s CPU solve_linter : 3.36s CPU solve_linter : 3.36s CPU dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 140 calls, 0.000 s avg) cgsolve : 2.62s CPU ( 140 calls, 0.019 s avg) incdrhoscf : 0.32s CPU ( 140 calls, 0.002 s avg) vpsifft : 0.27s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.62s CPU ( 140 calls, 0.019 s avg) ch_psi : 2.60s CPU ( 1283 calls, 0.002 s avg) ch_psi : 2.60s CPU ( 1283 calls, 0.002 s avg) h_psiq : 2.47s CPU ( 1283 calls, 0.002 s avg) last : 0.12s CPU ( 1283 calls, 0.000 s avg) h_psiq : 2.47s CPU ( 1283 calls, 0.002 s avg) firstfft : 1.19s CPU ( 4603 calls, 0.000 s avg) secondfft : 1.10s CPU ( 4603 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1775 calls, 0.000 s avg) incdrhoscf : 0.32s CPU ( 140 calls, 0.002 s avg) General routines calbec : 0.10s CPU ( 3338 calls, 0.000 s avg) cft3s : 3.91s CPU ( 15756 calls, 0.000 s avg) davcio : 0.01s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.7.20000644000175000017500000003204412341332531020143 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.29 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 To be done Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.81s CPU time, 0.83s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 1.0 secs av.it.: 8.7 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-05 iter # 3 total cpu time : 1.1 secs av.it.: 8.0 thresh= 0.275E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-07 iter # 4 total cpu time : 1.1 secs av.it.: 8.3 thresh= 0.133E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.176E-09 iter # 5 total cpu time : 1.2 secs av.it.: 7.7 thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.763E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.21s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.21s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.19s CPU ( 74 calls, 0.003 s avg) g_psi : 0.01s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 210 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 388 calls, 0.000 s avg) cft3s : 0.49s CPU ( 1881 calls, 0.000 s avg) davcio : 0.00s CPU ( 116 calls, 0.000 s avg) Parallel routines PHONON : 1.25s CPU time, 1.29s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.43s CPU dynmatrix : 0.00s CPU phqscf : 0.43s CPU solve_linter : 0.42s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.43s CPU solve_linter : 0.42s CPU solve_linter : 0.42s CPU dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) ortho : 0.00s CPU ( 15 calls, 0.000 s avg) cgsolve : 0.30s CPU ( 15 calls, 0.020 s avg) incdrhoscf : 0.04s CPU ( 15 calls, 0.002 s avg) vpsifft : 0.03s CPU ( 12 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.004 s avg) dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 3 calls, 0.000 s avg) cgsolve : 0.30s CPU ( 15 calls, 0.020 s avg) ch_psi : 0.29s CPU ( 136 calls, 0.002 s avg) ch_psi : 0.29s CPU ( 136 calls, 0.002 s avg) h_psiq : 0.28s CPU ( 136 calls, 0.002 s avg) last : 0.01s CPU ( 136 calls, 0.000 s avg) h_psiq : 0.28s CPU ( 136 calls, 0.002 s avg) firstfft : 0.14s CPU ( 485 calls, 0.000 s avg) secondfft : 0.11s CPU ( 485 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 210 calls, 0.000 s avg) incdrhoscf : 0.04s CPU ( 15 calls, 0.002 s avg) General routines calbec : 0.01s CPU ( 388 calls, 0.000 s avg) cft3s : 0.49s CPU ( 1881 calls, 0.000 s avg) davcio : 0.00s CPU ( 116 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.7.30000644000175000017500000003203012341332531020137 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.28 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 Done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.80s CPU time, 0.82s wall time Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 1.1 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-06 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 1.5 secs av.it.: 9.3 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.201E-11 iter # 5 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.21s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.21s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.18s CPU ( 74 calls, 0.002 s avg) g_psi : 0.00s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 368 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 716 calls, 0.000 s avg) cft3s : 0.85s CPU ( 3335 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) Parallel routines PHONON : 1.65s CPU time, 1.80s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.85s CPU dynmatrix : 0.00s CPU phqscf : 0.85s CPU solve_linter : 0.84s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.85s CPU solve_linter : 0.84s CPU solve_linter : 0.84s CPU dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.62s CPU ( 30 calls, 0.021 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) vpsifft : 0.05s CPU ( 24 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.03s CPU ( 5 calls, 0.005 s avg) dvqpsi_us : 0.01s CPU ( 6 calls, 0.002 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.62s CPU ( 30 calls, 0.021 s avg) ch_psi : 0.61s CPU ( 294 calls, 0.002 s avg) ch_psi : 0.61s CPU ( 294 calls, 0.002 s avg) h_psiq : 0.60s CPU ( 294 calls, 0.002 s avg) last : 0.01s CPU ( 294 calls, 0.000 s avg) h_psiq : 0.60s CPU ( 294 calls, 0.002 s avg) firstfft : 0.29s CPU ( 1083 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1083 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 368 calls, 0.000 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 716 calls, 0.000 s avg) cft3s : 0.85s CPU ( 3335 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.1.10000644000175000017500000001704712341332531020142 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart after Electric Field calculation bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: 2, PHONON : 0.41s CPU time, 0.42s wall time Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 0.6 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 0.8 secs av.it.: 9.8 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.228E-07 iter # 3 total cpu time : 1.0 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.378E-10 iter # 4 total cpu time : 1.2 secs av.it.: 9.5 thresh= 0.615E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.725E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: init_us_2 : 0.00s CPU ( 14 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.01s CPU ( 366 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 770 calls, 0.000 s avg) cft3s : 0.81s CPU ( 3071 calls, 0.000 s avg) davcio : 0.00s CPU ( 124 calls, 0.000 s avg) Parallel routines PHONON : 1.49s CPU time, 1.53s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 1.08s CPU dynmatrix : 0.00s CPU phqscf : 1.08s CPU solve_linter : 0.80s CPU drhodv : 0.01s CPU add_zstar_ue : 0.27s CPU phqscf : 1.08s CPU solve_linter : 0.80s CPU solve_linter : 0.80s CPU dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.81s CPU ( 30 calls, 0.027 s avg) incdrhoscf : 0.06s CPU ( 24 calls, 0.002 s avg) vpsifft : 0.04s CPU ( 18 calls, 0.002 s avg) dv_of_drho : 0.02s CPU ( 12 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 4 calls, 0.002 s avg) psymdvscf : 0.09s CPU ( 4 calls, 0.022 s avg) dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.81s CPU ( 30 calls, 0.027 s avg) ch_psi : 0.80s CPU ( 366 calls, 0.002 s avg) ch_psi : 0.80s CPU ( 366 calls, 0.002 s avg) h_psiq : 0.77s CPU ( 366 calls, 0.002 s avg) last : 0.02s CPU ( 366 calls, 0.000 s avg) h_psiq : 0.77s CPU ( 366 calls, 0.002 s avg) firstfft : 0.38s CPU ( 1318 calls, 0.000 s avg) secondfft : 0.34s CPU ( 1318 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 366 calls, 0.000 s avg) incdrhoscf : 0.06s CPU ( 24 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 770 calls, 0.000 s avg) cft3s : 0.81s CPU ( 3071 calls, 0.000 s avg) davcio : 0.00s CPU ( 124 calls, 0.000 s avg) write_rec : 0.03s CPU ( 5 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.5.50000644000175000017500000004626412341332531020155 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.56 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A' To be done Representation 6 1 modes -A' Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 2.15s CPU time, 2.19s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 3.2 secs av.it.: 8.8 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-03 iter # 3 total cpu time : 3.7 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-05 iter # 4 total cpu time : 4.3 secs av.it.: 8.4 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-08 iter # 5 total cpu time : 4.8 secs av.it.: 8.7 thresh= 0.800E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-09 iter # 6 total cpu time : 5.4 secs av.it.: 8.6 thresh= 0.237E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 5.9 secs av.it.: 8.4 thresh= 0.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.288E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 1.49s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.49s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 240 calls, 0.000 s avg) cegterg : 1.13s CPU ( 40 calls, 0.028 s avg) Called by *egterg: h_psi : 1.33s CPU ( 477 calls, 0.003 s avg) g_psi : 0.03s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.04s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.04s CPU ( 1793 calls, 0.000 s avg) General routines calbec : 0.11s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.41s CPU ( 16032 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) Parallel routines PHONON : 5.95s CPU time, 6.06s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 3.80s CPU dynmatrix : 0.00s CPU phqscf : 3.80s CPU solve_linter : 3.78s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 3.80s CPU solve_linter : 3.78s CPU solve_linter : 3.78s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 140 calls, 0.000 s avg) cgsolve : 2.97s CPU ( 140 calls, 0.021 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) vpsifft : 0.30s CPU ( 120 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 7 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.97s CPU ( 140 calls, 0.021 s avg) ch_psi : 2.94s CPU ( 1316 calls, 0.002 s avg) ch_psi : 2.94s CPU ( 1316 calls, 0.002 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) last : 0.13s CPU ( 1316 calls, 0.000 s avg) h_psiq : 2.80s CPU ( 1316 calls, 0.002 s avg) firstfft : 1.41s CPU ( 4764 calls, 0.000 s avg) secondfft : 1.18s CPU ( 4764 calls, 0.000 s avg) add_vuspsi : 0.04s CPU ( 1793 calls, 0.000 s avg) incdrhoscf : 0.36s CPU ( 140 calls, 0.003 s avg) General routines calbec : 0.11s CPU ( 3389 calls, 0.000 s avg) cft3s : 4.41s CPU ( 16032 calls, 0.000 s avg) davcio : 0.00s CPU ( 850 calls, 0.000 s avg) write_rec : 0.05s CPU ( 8 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.4.40000644000175000017500000004121012341332531020135 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.92 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_2 D_4 S_4 To be done Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.46s CPU time, 1.49s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 2.0 secs av.it.: 7.9 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 2.3 secs av.it.: 6.7 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.569E-06 iter # 4 total cpu time : 2.6 secs av.it.: 7.8 thresh= 0.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.565E-08 iter # 5 total cpu time : 2.9 secs av.it.: 8.7 thresh= 0.751E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-09 iter # 6 total cpu time : 3.3 secs av.it.: 8.1 thresh= 0.106E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.465E-09 iter # 7 total cpu time : 3.6 secs av.it.: 7.1 thresh= 0.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.961E-11 iter # 8 total cpu time : 3.8 secs av.it.: 7.3 thresh= 0.310E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.216E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.07s CPU electrons : 0.84s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.84s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 156 calls, 0.000 s avg) cegterg : 0.65s CPU ( 24 calls, 0.027 s avg) Called by *egterg: h_psi : 0.73s CPU ( 296 calls, 0.002 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 1156 calls, 0.000 s avg) General routines calbec : 0.05s CPU ( 2184 calls, 0.000 s avg) cft3s : 2.66s CPU ( 10121 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) Parallel routines PHONON : 3.87s CPU time, 3.94s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.40s CPU dynmatrix : 0.00s CPU phqscf : 2.40s CPU solve_linter : 2.39s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.40s CPU solve_linter : 2.39s CPU solve_linter : 2.39s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 96 calls, 0.000 s avg) cgsolve : 1.83s CPU ( 96 calls, 0.019 s avg) incdrhoscf : 0.23s CPU ( 96 calls, 0.002 s avg) vpsifft : 0.19s CPU ( 84 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 8 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.83s CPU ( 96 calls, 0.019 s avg) ch_psi : 1.81s CPU ( 860 calls, 0.002 s avg) ch_psi : 1.81s CPU ( 860 calls, 0.002 s avg) h_psiq : 1.73s CPU ( 860 calls, 0.002 s avg) last : 0.07s CPU ( 860 calls, 0.000 s avg) h_psiq : 1.73s CPU ( 860 calls, 0.002 s avg) firstfft : 0.85s CPU ( 2988 calls, 0.000 s avg) secondfft : 0.78s CPU ( 2988 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 1156 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 96 calls, 0.002 s avg) General routines calbec : 0.05s CPU ( 2184 calls, 0.000 s avg) cft3s : 2.66s CPU ( 10121 calls, 0.000 s avg) davcio : 0.00s CPU ( 602 calls, 0.000 s avg) write_rec : 0.05s CPU ( 9 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.8.50000644000175000017500000003551612341332531020156 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.5/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 Done Representation 5 1 modes -B W_3 To be done Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.23s wall time Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.557E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.5 thresh= 0.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.490E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.2 thresh= 0.700E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.951E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 6 is not done init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.43s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.49s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.31s CPU ( 5096 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.23s CPU time, 2.30s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.04s CPU dynmatrix : 0.00s CPU phqscf : 1.04s CPU solve_linter : 1.03s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.04s CPU solve_linter : 1.03s CPU solve_linter : 1.03s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.79s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.79s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.78s CPU ( 368 calls, 0.002 s avg) ch_psi : 0.78s CPU ( 368 calls, 0.002 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) last : 0.02s CPU ( 368 calls, 0.000 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) firstfft : 0.35s CPU ( 1362 calls, 0.000 s avg) secondfft : 0.35s CPU ( 1362 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.31s CPU ( 5096 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.2.40000644000175000017500000004036412341332531020144 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.78 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 Done Representation 4 1 modes -A_1 L_1 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.30s CPU time, 1.56s wall time Representation # 4 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 1.7 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 1.9 secs av.it.: 6.1 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.226E-06 iter # 4 total cpu time : 2.2 secs av.it.: 8.1 thresh= 0.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.762E-08 iter # 5 total cpu time : 2.5 secs av.it.: 8.1 thresh= 0.873E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-08 iter # 6 total cpu time : 2.7 secs av.it.: 7.0 thresh= 0.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.468E-09 iter # 7 total cpu time : 2.9 secs av.it.: 7.4 thresh= 0.216E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.189E-10 iter # 8 total cpu time : 3.2 secs av.it.: 7.5 thresh= 0.434E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 init_run : 0.07s CPU electrons : 0.71s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.71s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 130 calls, 0.000 s avg) cegterg : 0.54s CPU ( 20 calls, 0.027 s avg) Called by *egterg: h_psi : 0.61s CPU ( 240 calls, 0.003 s avg) g_psi : 0.01s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 931 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1762 calls, 0.000 s avg) cft3s : 2.09s CPU ( 8251 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) Parallel routines PHONON : 3.18s CPU time, 3.47s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.87s CPU dynmatrix : 0.00s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.87s CPU solve_linter : 1.86s CPU solve_linter : 1.86s CPU dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) ortho : 0.00s CPU ( 80 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) incdrhoscf : 0.20s CPU ( 80 calls, 0.002 s avg) vpsifft : 0.15s CPU ( 70 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 8 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 8 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 8 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 10 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 10 calls, 0.000 s avg) cgsolve : 1.39s CPU ( 80 calls, 0.017 s avg) ch_psi : 1.38s CPU ( 691 calls, 0.002 s avg) ch_psi : 1.38s CPU ( 691 calls, 0.002 s avg) h_psiq : 1.33s CPU ( 691 calls, 0.002 s avg) last : 0.04s CPU ( 691 calls, 0.000 s avg) h_psiq : 1.33s CPU ( 691 calls, 0.002 s avg) firstfft : 0.62s CPU ( 2402 calls, 0.000 s avg) secondfft : 0.59s CPU ( 2402 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 931 calls, 0.000 s avg) incdrhoscf : 0.20s CPU ( 80 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1762 calls, 0.000 s avg) cft3s : 2.09s CPU ( 8251 calls, 0.000 s avg) davcio : 0.00s CPU ( 512 calls, 0.000 s avg) write_rec : 0.04s CPU ( 9 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.2.10000644000175000017500000003670212341332531020142 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.76 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 To be done Representation 2 1 modes -E L_3 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.28s CPU time, 1.31s wall time Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 2.2 secs av.it.: 9.2 thresh= 0.114E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.909E-07 iter # 3 total cpu time : 2.9 secs av.it.: 9.2 thresh= 0.301E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.890E-10 iter # 4 total cpu time : 3.4 secs av.it.: 9.2 thresh= 0.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.165E-11 iter # 5 total cpu time : 3.9 secs av.it.: 9.1 thresh= 0.128E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.69s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.69s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 100 calls, 0.000 s avg) cegterg : 0.52s CPU ( 20 calls, 0.026 s avg) Called by *egterg: h_psi : 0.59s CPU ( 240 calls, 0.002 s avg) g_psi : 0.02s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 1243 calls, 0.000 s avg) General routines calbec : 0.06s CPU ( 2426 calls, 0.000 s avg) cft3s : 2.78s CPU ( 10883 calls, 0.000 s avg) davcio : 0.01s CPU ( 476 calls, 0.000 s avg) Parallel routines PHONON : 3.96s CPU time, 4.03s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.67s CPU dynmatrix : 0.00s CPU phqscf : 2.67s CPU solve_linter : 2.66s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.67s CPU solve_linter : 2.66s CPU solve_linter : 2.66s CPU dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 2.12s CPU ( 100 calls, 0.021 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.17s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.004 s avg) dvqpsi_us : 0.05s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.12s CPU ( 100 calls, 0.021 s avg) ch_psi : 2.10s CPU ( 1003 calls, 0.002 s avg) ch_psi : 2.10s CPU ( 1003 calls, 0.002 s avg) h_psiq : 2.03s CPU ( 1003 calls, 0.002 s avg) last : 0.07s CPU ( 1003 calls, 0.000 s avg) h_psiq : 2.03s CPU ( 1003 calls, 0.002 s avg) firstfft : 0.97s CPU ( 3550 calls, 0.000 s avg) secondfft : 0.92s CPU ( 3550 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 1243 calls, 0.000 s avg) incdrhoscf : 0.23s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.06s CPU ( 2426 calls, 0.000 s avg) cft3s : 2.78s CPU ( 10883 calls, 0.000 s avg) davcio : 0.01s CPU ( 476 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/alas.scf.out0000644000175000017500000002476512341332531020611 0ustar mbamba Program PWSCF v.4.2CVS starts on 13Nov2009 at 16:35:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors gamma-point specific algorithms are used Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.10 secs per-process dynamical memory: 5.8 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 0.14 secs total energy = -16.97639630 Ry Harris-Foulkes estimate = -17.00967678 Ry estimated scf accuracy < 0.07521065 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.16 secs total energy = -16.98754123 Ry Harris-Foulkes estimate = -16.99082534 Ry estimated scf accuracy < 0.00707121 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.18 secs total energy = -16.98873683 Ry Harris-Foulkes estimate = -16.98878468 Ry estimated scf accuracy < 0.00034917 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.20 secs total energy = -16.98877116 Ry Harris-Foulkes estimate = -16.98877962 Ry estimated scf accuracy < 0.00001396 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.23 secs total energy = -16.98877620 Ry Harris-Foulkes estimate = -16.98877770 Ry estimated scf accuracy < 0.00000247 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.25 secs total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.28 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 1.5 total cpu time spent up to now is 0.30 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0415 2.3126 3.5086 ! total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 9.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42285864 Ry hartree contribution = 1.56217255 Ry xc contribution = -4.83634205 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.04 -0.00003429 0.00000000 0.00000000 -5.04 0.00 0.00 0.00000000 -0.00003429 0.00000000 0.00 -5.04 0.00 0.00000000 0.00000000 -0.00003429 0.00 0.00 -5.04 PWSCF : 0.31s CPU time, 0.42s wall time This run was terminated on: 16:35:23 13Nov2009 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= Writing output data file alas.save init_run : 0.09s CPU electrons : 0.20s CPU forces : 0.00s CPU stress : 0.01s CPU Called by init_run: wfcinit : 0.02s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.12s CPU ( 9 calls, 0.014 s avg) sum_band : 0.04s CPU ( 9 calls, 0.004 s avg) v_of_rho : 0.02s CPU ( 9 calls, 0.002 s avg) mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 42 calls, 0.000 s avg) cegterg : 0.12s CPU ( 18 calls, 0.007 s avg) Called by *egterg: h_psi : 0.12s CPU ( 56 calls, 0.002 s avg) g_psi : 0.00s CPU ( 36 calls, 0.000 s avg) cdiaghg : 0.00s CPU ( 52 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 56 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 60 calls, 0.000 s avg) cft3s : 0.14s CPU ( 541 calls, 0.000 s avg) davcio : 0.00s CPU ( 60 calls, 0.000 s avg) Parallel routines PHonon/examples/GRID_example/reference/output.2.30000644000175000017500000003664212341332531020147 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 2 to 2: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/2.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.0 total cpu time spent up to now is 0.85 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000-1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 Done Representation 3 2 modes -E L_3 To be done Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.37s CPU time, 1.40s wall time Representation # 3 modes # 4 5 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 2.3 secs av.it.: 9.4 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.449E-08 iter # 3 total cpu time : 2.9 secs av.it.: 9.2 thresh= 0.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 3.5 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-11 iter # 5 total cpu time : 4.1 secs av.it.: 8.8 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.07s CPU electrons : 0.78s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.77s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 100 calls, 0.000 s avg) cegterg : 0.61s CPU ( 20 calls, 0.030 s avg) Called by *egterg: h_psi : 0.69s CPU ( 240 calls, 0.003 s avg) g_psi : 0.02s CPU ( 200 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 220 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 1221 calls, 0.000 s avg) General routines calbec : 0.07s CPU ( 2382 calls, 0.000 s avg) cft3s : 2.91s CPU ( 10761 calls, 0.000 s avg) davcio : 0.00s CPU ( 476 calls, 0.000 s avg) Parallel routines PHONON : 4.11s CPU time, 4.17s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.73s CPU dynmatrix : 0.00s CPU phqscf : 2.73s CPU solve_linter : 2.72s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.73s CPU solve_linter : 2.72s CPU solve_linter : 2.72s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.01s CPU ( 100 calls, 0.000 s avg) cgsolve : 2.13s CPU ( 100 calls, 0.021 s avg) incdrhoscf : 0.25s CPU ( 100 calls, 0.003 s avg) vpsifft : 0.19s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.002 s avg) psymdvscf : 0.02s CPU ( 5 calls, 0.004 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 2.13s CPU ( 100 calls, 0.021 s avg) ch_psi : 2.11s CPU ( 981 calls, 0.002 s avg) ch_psi : 2.11s CPU ( 981 calls, 0.002 s avg) h_psiq : 2.03s CPU ( 981 calls, 0.002 s avg) last : 0.07s CPU ( 981 calls, 0.000 s avg) h_psiq : 2.03s CPU ( 981 calls, 0.002 s avg) firstfft : 0.98s CPU ( 3489 calls, 0.000 s avg) secondfft : 0.91s CPU ( 3489 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 1221 calls, 0.000 s avg) incdrhoscf : 0.25s CPU ( 100 calls, 0.003 s avg) General routines calbec : 0.07s CPU ( 2382 calls, 0.000 s avg) cft3s : 2.91s CPU ( 10761 calls, 0.000 s avg) davcio : 0.00s CPU ( 476 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.4.20000644000175000017500000004043412341332531020142 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 4 to 4: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.5000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 16) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/4.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.94 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -B_2 D_4 S_4 Done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_2 D_4 S_4 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.49s CPU time, 1.52s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.7 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 2.0 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 2.3 secs av.it.: 8.2 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 2.6 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 2.9 secs av.it.: 8.0 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.87s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.01s CPU Called by electrons: c_bands : 0.87s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 120 calls, 0.000 s avg) cegterg : 0.67s CPU ( 24 calls, 0.028 s avg) Called by *egterg: h_psi : 0.75s CPU ( 296 calls, 0.003 s avg) g_psi : 0.02s CPU ( 248 calls, 0.000 s avg) cdiaghg : 0.03s CPU ( 272 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.03s CPU ( 845 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1562 calls, 0.000 s avg) cft3s : 1.87s CPU ( 7404 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) Parallel routines PHONON : 2.97s CPU time, 3.09s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.000 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.48s CPU dynmatrix : 0.00s CPU phqscf : 1.48s CPU solve_linter : 1.47s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.48s CPU solve_linter : 1.47s CPU solve_linter : 1.47s CPU dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 60 calls, 0.000 s avg) cgsolve : 1.11s CPU ( 60 calls, 0.019 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) vpsifft : 0.11s CPU ( 48 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 1.11s CPU ( 60 calls, 0.019 s avg) ch_psi : 1.10s CPU ( 549 calls, 0.002 s avg) ch_psi : 1.10s CPU ( 549 calls, 0.002 s avg) h_psiq : 1.06s CPU ( 549 calls, 0.002 s avg) last : 0.04s CPU ( 549 calls, 0.000 s avg) h_psiq : 1.06s CPU ( 549 calls, 0.002 s avg) firstfft : 0.51s CPU ( 1922 calls, 0.000 s avg) secondfft : 0.47s CPU ( 1922 calls, 0.000 s avg) add_vuspsi : 0.03s CPU ( 845 calls, 0.000 s avg) incdrhoscf : 0.14s CPU ( 60 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1562 calls, 0.000 s avg) cft3s : 1.87s CPU ( 7404 calls, 0.000 s avg) davcio : 0.00s CPU ( 386 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.7.40000644000175000017500000003225412341332531020150 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.29 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 Done Representation 2 1 modes -E X_5 W_3 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 0.81s CPU time, 0.82s wall time Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.581E-06 iter # 2 total cpu time : 1.1 secs av.it.: 9.5 thresh= 0.762E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-09 iter # 4 total cpu time : 1.5 secs av.it.: 9.2 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.177E-11 iter # 5 total cpu time : 1.6 secs av.it.: 9.3 thresh= 0.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 1.000000000 0.000000000 0.000000000 init_run : 0.07s CPU electrons : 0.21s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.21s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.18s CPU ( 74 calls, 0.002 s avg) g_psi : 0.00s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 363 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 706 calls, 0.000 s avg) cft3s : 0.84s CPU ( 3287 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) Parallel routines PHONON : 1.65s CPU time, 1.69s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.84s CPU dynmatrix : 0.00s CPU phqscf : 0.84s CPU solve_linter : 0.83s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.84s CPU solve_linter : 0.83s CPU solve_linter : 0.83s CPU dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) ortho : 0.00s CPU ( 30 calls, 0.000 s avg) cgsolve : 0.61s CPU ( 30 calls, 0.020 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) vpsifft : 0.05s CPU ( 24 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 10 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.03s CPU ( 5 calls, 0.006 s avg) dvqpsi_us : 0.02s CPU ( 6 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 6 calls, 0.000 s avg) cgsolve : 0.61s CPU ( 30 calls, 0.020 s avg) ch_psi : 0.61s CPU ( 289 calls, 0.002 s avg) ch_psi : 0.61s CPU ( 289 calls, 0.002 s avg) h_psiq : 0.59s CPU ( 289 calls, 0.002 s avg) last : 0.02s CPU ( 289 calls, 0.000 s avg) h_psiq : 0.59s CPU ( 289 calls, 0.002 s avg) firstfft : 0.28s CPU ( 1059 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1059 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 363 calls, 0.000 s avg) incdrhoscf : 0.07s CPU ( 30 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 706 calls, 0.000 s avg) cft3s : 0.84s CPU ( 3287 calls, 0.000 s avg) davcio : 0.00s CPU ( 161 calls, 0.000 s avg) write_rec : 0.03s CPU ( 6 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/alas.ph.out00000644000175000017500000017470112341332531020521 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Not done in this run Representation 2 3 modes -T_2 G_15 P_4 Not done in this run Compute atoms: Alpha used in Ewald sum = 0.7000 PHONON : 0.40s CPU time, 0.41s wall time Electric Fields Calculation rec_code_read -1000 F iter # 1 total cpu time : 0.8 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 1.0 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 1.2 secs av.it.: 9.3 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 1.4 secs av.it.: 9.8 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.742907370 0.000000000 0.000000000 ) ( 0.000000000 13.742907370 0.000000000 ) ( 0.000000000 0.000000000 13.742907370 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88286 0.00000 0.00000 ) Ey ( 0.00000 1.88286 0.00000 ) Ez ( 0.00000 0.00000 1.88286 ) atom 2 As Ex ( -3.23368 0.00000 0.00000 ) Ey ( 0.00000 -3.23368 0.00000 ) Ez ( 0.00000 0.00000 -3.23368 ) Calculation of q = -0.2500000 0.2500000 -0.2500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes - Not done in this run Representation 2 1 modes - Not done in this run Representation 3 2 modes - Not done in this run Representation 4 1 modes - Not done in this run Compute atoms: PHONON : 1.75s CPU time, 1.80s wall time Calculation of q = 0.5000000 -0.5000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Not done in this run Representation 2 1 modes -A_1 L_1 Not done in this run Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: PHONON : 1.84s CPU time, 1.89s wall time Calculation of q = 0.0000000 0.5000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -B_1 D_3 S_3 Not done in this run Representation 3 1 modes -B_2 D_4 S_4 Not done in this run Representation 4 1 modes -A_1 D_1 S_1 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_1 D_3 S_3 Not done in this run Compute atoms: PHONON : 1.93s CPU time, 1.98s wall time Calculation of q = 0.7500000 -0.2500000 0.7500000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A'' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: PHONON : 2.02s CPU time, 2.07s wall time Calculation of q = 0.5000000 0.0000000 0.5000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A'' Not done in this run Representation 4 1 modes -A'' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: PHONON : 2.10s CPU time, 2.16s wall time Calculation of q = 0.0000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Not done in this run Representation 2 1 modes -B_2 X_3 W_2 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: PHONON : 2.19s CPU time, 2.25s wall time Calculation of q = -0.5000000 -1.0000000 0.0000000 Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Not done in this run Representation 2 1 modes -A W_1 Not done in this run Representation 3 1 modes -E W_4 Not done in this run Representation 4 1 modes -E* W_2 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: PHONON : 2.28s CPU time, 2.34s wall time init_run : 0.50s CPU ( 7 calls, 0.071 s avg) Called by init_run: wfcinit : 0.00s CPU ( 7 calls, 0.000 s avg) potinit : 0.03s CPU ( 7 calls, 0.004 s avg) Called by electrons: v_of_rho : 0.01s CPU ( 8 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 16 calls, 0.000 s avg) Called by *egterg: Called by h_psi: add_vuspsi : 0.02s CPU ( 446 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 918 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3654 calls, 0.000 s avg) davcio : 0.00s CPU ( 186 calls, 0.000 s avg) Parallel routines PHONON : 2.28s CPU time, 2.35s wall time INITIALIZATION: phq_setup : 0.06s CPU ( 8 calls, 0.008 s avg) phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.01s CPU ( 8 calls, 0.001 s avg) init_us_1 : 0.23s CPU ( 8 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.00s CPU ( 8 calls, 0.000 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) ortho : 0.00s CPU ( 36 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) incdrhoscf : 0.08s CPU ( 30 calls, 0.003 s avg) dv_of_drho : 0.02s CPU ( 15 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.03s CPU ( 12 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 12 calls, 0.000 s avg) cgsolve : 0.92s CPU ( 36 calls, 0.026 s avg) ch_psi : 0.91s CPU ( 446 calls, 0.002 s avg) ch_psi : 0.91s CPU ( 446 calls, 0.002 s avg) h_psiq : 0.88s CPU ( 446 calls, 0.002 s avg) last : 0.03s CPU ( 446 calls, 0.000 s avg) h_psiq : 0.88s CPU ( 446 calls, 0.002 s avg) firstfft : 0.43s CPU ( 1522 calls, 0.000 s avg) secondfft : 0.39s CPU ( 1522 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 446 calls, 0.000 s avg) incdrhoscf : 0.08s CPU ( 30 calls, 0.003 s avg) General routines calbec : 0.02s CPU ( 918 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3654 calls, 0.000 s avg) davcio : 0.00s CPU ( 186 calls, 0.000 s avg) write_rec : 0.02s CPU ( 5 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.8.60000644000175000017500000003620412341332531020152 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.6/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 Done Representation 5 1 modes -B W_3 Done Representation 6 1 modes -B W_3 To be done Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.19s CPU time, 1.21s wall time Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.589E-05 iter # 2 total cpu time : 1.6 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 2.0 secs av.it.: 8.0 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.563E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.0 thresh= 0.750E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.964E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 -0.500000000 3 1.000000000 0.000000000 0.500000000 4 0.000000000 -0.500000000 -1.000000000 5 0.000000000 0.500000000 1.000000000 6 -0.500000000 0.000000000 1.000000000 init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.43s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.49s CPU ( 196 calls, 0.002 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 552 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 1020 calls, 0.000 s avg) cft3s : 1.28s CPU ( 4962 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.22s CPU time, 2.27s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.03s CPU dynmatrix : 0.00s CPU phqscf : 1.03s CPU solve_linter : 1.02s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.03s CPU solve_linter : 1.02s CPU solve_linter : 1.02s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.76s CPU ( 40 calls, 0.019 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.76s CPU ( 40 calls, 0.019 s avg) ch_psi : 0.75s CPU ( 356 calls, 0.002 s avg) ch_psi : 0.75s CPU ( 356 calls, 0.002 s avg) h_psiq : 0.72s CPU ( 356 calls, 0.002 s avg) last : 0.03s CPU ( 356 calls, 0.000 s avg) h_psiq : 0.72s CPU ( 356 calls, 0.002 s avg) firstfft : 0.35s CPU ( 1295 calls, 0.000 s avg) secondfft : 0.32s CPU ( 1295 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 552 calls, 0.000 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) General routines calbec : 0.02s CPU ( 1020 calls, 0.000 s avg) cft3s : 1.28s CPU ( 4962 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.60000644000175000017500000000372612341332531020150 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 6 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.37s CPU time, 0.38s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.5.30000644000175000017500000004571412341332531020152 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:36:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 5 to 5: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 97 645 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( 1.0000000 -0.5000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 18) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 20) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 22) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 26) = ( 1.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 331, 4) NL pseudopotentials 0.04 Mb ( 331, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 331, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/5.3/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.08 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 9.9 total cpu time spent up to now is 1.60 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7849 -0.0517 1.7950 2.1911 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 0.5000 band energies (ev): -6.1428 1.9398 3.7849 3.7849 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.5000-0.5000 0.5000 band energies (ev): -5.4216 -0.6402 4.3485 4.3485 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8214 -0.4470 2.9275 2.9275 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5285 0.5006 2.1486 4.2665 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9795 5.1763 5.1763 5.1763 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A'' Done Representation 2 1 modes -A'' Done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A' Not done in this run Representation 6 1 modes -A' Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 2.19s CPU time, 2.22s wall time Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 4.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 3.1 secs av.it.: 8.3 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.198E-06 iter # 3 total cpu time : 3.6 secs av.it.: 8.2 thresh= 0.445E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-09 iter # 4 total cpu time : 4.2 secs av.it.: 7.8 thresh= 0.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-10 iter # 5 total cpu time : 4.7 secs av.it.: 7.5 thresh= 0.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.652E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.08s CPU electrons : 1.53s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 1.53s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 200 calls, 0.000 s avg) cegterg : 1.18s CPU ( 40 calls, 0.029 s avg) Called by *egterg: h_psi : 1.37s CPU ( 477 calls, 0.003 s avg) g_psi : 0.01s CPU ( 397 calls, 0.000 s avg) cdiaghg : 0.06s CPU ( 437 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.02s CPU ( 1381 calls, 0.000 s avg) General routines calbec : 0.09s CPU ( 2565 calls, 0.000 s avg) cft3s : 3.38s CPU ( 12014 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) Parallel routines PHONON : 4.71s CPU time, 4.85s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.05s CPU phq_init : 0.05s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.030 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 2.51s CPU dynmatrix : 0.00s CPU phqscf : 2.51s CPU solve_linter : 2.50s CPU drhodv : 0.01s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 2.51s CPU solve_linter : 2.50s CPU solve_linter : 2.50s CPU dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) ortho : 0.00s CPU ( 100 calls, 0.000 s avg) cgsolve : 1.94s CPU ( 100 calls, 0.019 s avg) incdrhoscf : 0.24s CPU ( 100 calls, 0.002 s avg) vpsifft : 0.19s CPU ( 80 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.00s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.06s CPU ( 20 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 20 calls, 0.000 s avg) cgsolve : 1.94s CPU ( 100 calls, 0.019 s avg) ch_psi : 1.91s CPU ( 904 calls, 0.002 s avg) ch_psi : 1.91s CPU ( 904 calls, 0.002 s avg) h_psiq : 1.85s CPU ( 904 calls, 0.002 s avg) last : 0.06s CPU ( 904 calls, 0.000 s avg) h_psiq : 1.85s CPU ( 904 calls, 0.002 s avg) firstfft : 0.85s CPU ( 3078 calls, 0.000 s avg) secondfft : 0.90s CPU ( 3078 calls, 0.000 s avg) add_vuspsi : 0.02s CPU ( 1381 calls, 0.000 s avg) incdrhoscf : 0.24s CPU ( 100 calls, 0.002 s avg) General routines calbec : 0.09s CPU ( 2565 calls, 0.000 s avg) cft3s : 3.38s CPU ( 12014 calls, 0.000 s avg) davcio : 0.00s CPU ( 626 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/reference/output.3.50000644000175000017500000000372612341332531020147 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 5 > number of representations, 4 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.37s CPU time, 0.38s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.7.10000644000175000017500000003227012341332531020143 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 7 to 7: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 531 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/7.1/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.3 total cpu time spent up to now is 0.29 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E X_5 W_3 To be done Representation 2 1 modes -E X_5 W_3 Not done in this run Representation 3 2 modes -E X_5 W_3 Not done in this run Representation 4 2 modes -E X_5 W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.80s CPU time, 0.82s wall time Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 1.0 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-03 iter # 3 total cpu time : 1.0 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 4 total cpu time : 1.1 secs av.it.: 8.7 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-09 iter # 5 total cpu time : 1.2 secs av.it.: 8.3 thresh= 0.111E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.649E-11 iter # 6 total cpu time : 1.3 secs av.it.: 8.3 thresh= 0.255E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.662E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 2 is not done init_run : 0.07s CPU electrons : 0.22s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.22s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.00s CPU ( 33 calls, 0.000 s avg) cegterg : 0.16s CPU ( 6 calls, 0.027 s avg) Called by *egterg: h_psi : 0.19s CPU ( 74 calls, 0.003 s avg) g_psi : 0.01s CPU ( 62 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 68 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 239 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 446 calls, 0.000 s avg) cft3s : 0.54s CPU ( 2170 calls, 0.000 s avg) davcio : 0.00s CPU ( 143 calls, 0.000 s avg) Parallel routines PHONON : 1.32s CPU time, 1.36s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.51s CPU dynmatrix : 0.00s CPU phqscf : 0.51s CPU solve_linter : 0.50s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.51s CPU solve_linter : 0.50s CPU solve_linter : 0.50s CPU dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) ortho : 0.00s CPU ( 18 calls, 0.000 s avg) cgsolve : 0.34s CPU ( 18 calls, 0.019 s avg) incdrhoscf : 0.04s CPU ( 18 calls, 0.002 s avg) vpsifft : 0.03s CPU ( 15 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 6 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 6 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 6 calls, 0.004 s avg) dvqpsi_us : 0.01s CPU ( 3 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 3 calls, 0.000 s avg) cgsolve : 0.34s CPU ( 18 calls, 0.019 s avg) ch_psi : 0.34s CPU ( 165 calls, 0.002 s avg) ch_psi : 0.34s CPU ( 165 calls, 0.002 s avg) h_psiq : 0.33s CPU ( 165 calls, 0.002 s avg) last : 0.01s CPU ( 165 calls, 0.000 s avg) h_psiq : 0.33s CPU ( 165 calls, 0.002 s avg) firstfft : 0.15s CPU ( 604 calls, 0.000 s avg) secondfft : 0.14s CPU ( 604 calls, 0.000 s avg) add_vuspsi : 0.00s CPU ( 239 calls, 0.000 s avg) incdrhoscf : 0.04s CPU ( 18 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 446 calls, 0.000 s avg) cft3s : 0.54s CPU ( 2170 calls, 0.000 s avg) davcio : 0.00s CPU ( 143 calls, 0.000 s avg) write_rec : 0.03s CPU ( 7 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.3.20000644000175000017500000003373012341332531020142 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 3 to 3: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 537 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/3.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.4 total cpu time spent up to now is 0.43 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 2 modes -E L_3 Done Representation 2 1 modes -E L_3 To be done Representation 3 2 modes -E L_3 Not done in this run Representation 4 1 modes -A_1 L_1 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 0.93s CPU time, 0.96s wall time Representation # 2 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 1.2 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 1.3 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.520E-07 iter # 4 total cpu time : 1.4 secs av.it.: 8.0 thresh= 0.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.816E-08 iter # 5 total cpu time : 1.5 secs av.it.: 7.4 thresh= 0.903E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.431E-10 iter # 6 total cpu time : 1.7 secs av.it.: 8.4 thresh= 0.657E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-11 iter # 7 total cpu time : 1.8 secs av.it.: 7.8 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.850E-14 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.35s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.35s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 60 calls, 0.000 s avg) cegterg : 0.27s CPU ( 10 calls, 0.027 s avg) Called by *egterg: h_psi : 0.31s CPU ( 124 calls, 0.002 s avg) g_psi : 0.01s CPU ( 104 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 114 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 435 calls, 0.000 s avg) General routines calbec : 0.02s CPU ( 816 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3909 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) Parallel routines PHONON : 1.82s CPU time, 1.88s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.03s CPU phq_init : 0.03s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 0.89s CPU dynmatrix : 0.00s CPU phqscf : 0.89s CPU solve_linter : 0.88s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 0.89s CPU solve_linter : 0.88s CPU solve_linter : 0.88s CPU dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) ortho : 0.00s CPU ( 35 calls, 0.000 s avg) cgsolve : 0.64s CPU ( 35 calls, 0.018 s avg) incdrhoscf : 0.08s CPU ( 35 calls, 0.002 s avg) vpsifft : 0.06s CPU ( 30 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 7 calls, 0.001 s avg) mix_pot : 0.01s CPU ( 7 calls, 0.001 s avg) psymdvscf : 0.02s CPU ( 7 calls, 0.003 s avg) dvqpsi_us : 0.01s CPU ( 5 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 5 calls, 0.000 s avg) cgsolve : 0.64s CPU ( 35 calls, 0.018 s avg) ch_psi : 0.63s CPU ( 311 calls, 0.002 s avg) ch_psi : 0.63s CPU ( 311 calls, 0.002 s avg) h_psiq : 0.60s CPU ( 311 calls, 0.002 s avg) last : 0.02s CPU ( 311 calls, 0.000 s avg) h_psiq : 0.60s CPU ( 311 calls, 0.002 s avg) firstfft : 0.29s CPU ( 1119 calls, 0.000 s avg) secondfft : 0.27s CPU ( 1119 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 435 calls, 0.000 s avg) incdrhoscf : 0.08s CPU ( 35 calls, 0.002 s avg) General routines calbec : 0.02s CPU ( 816 calls, 0.000 s avg) cft3s : 0.97s CPU ( 3909 calls, 0.000 s avg) davcio : 0.00s CPU ( 250 calls, 0.000 s avg) write_rec : 0.04s CPU ( 8 calls, 0.005 s avg) PHonon/examples/GRID_example/reference/output.1.40000644000175000017500000000372612341332531020144 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:35:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Exiting... start_irr, 4 > number of representations, 2 Called by init_run: Called by electrons: v_of_rho : 0.00s CPU Called by c_bands: Called by *egterg: Called by h_psi: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) Parallel routines PHONON : 0.36s CPU time, 0.37s wall time INITIALIZATION: init_vloc : 0.00s CPU init_us_1 : 0.03s CPU DYNAMICAL MATRIX: General routines cft3s : 0.00s CPU ( 3 calls, 0.000 s avg) PHonon/examples/GRID_example/reference/output.8.40000644000175000017500000003553612341332531020157 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.4/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.63 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -B W_3 To be done Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.20s wall time Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-05 iter # 2 total cpu time : 1.6 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.612E-05 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.696E-08 iter # 4 total cpu time : 2.0 secs av.it.: 8.2 thresh= 0.834E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.799E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.0 thresh= 0.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.07s CPU electrons : 0.56s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.56s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.42s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.48s CPU ( 196 calls, 0.002 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 558 calls, 0.000 s avg) General routines calbec : 0.04s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.26s CPU ( 4960 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.19s CPU time, 2.24s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.01s CPU dynmatrix : 0.00s CPU phqscf : 1.01s CPU solve_linter : 1.00s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.01s CPU d2ionq : 0.00s CPU dynmat_us : 0.01s CPU phqscf : 1.01s CPU solve_linter : 1.00s CPU solve_linter : 1.00s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.75s CPU ( 40 calls, 0.019 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.001 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.000 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.002 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.75s CPU ( 40 calls, 0.019 s avg) ch_psi : 0.74s CPU ( 362 calls, 0.002 s avg) ch_psi : 0.74s CPU ( 362 calls, 0.002 s avg) h_psiq : 0.71s CPU ( 362 calls, 0.002 s avg) last : 0.02s CPU ( 362 calls, 0.000 s avg) h_psiq : 0.71s CPU ( 362 calls, 0.002 s avg) firstfft : 0.34s CPU ( 1294 calls, 0.000 s avg) secondfft : 0.32s CPU ( 1294 calls, 0.000 s avg) add_vuspsi : 0.00s CPU ( 558 calls, 0.000 s avg) incdrhoscf : 0.09s CPU ( 40 calls, 0.002 s avg) General routines calbec : 0.04s CPU ( 1032 calls, 0.000 s avg) cft3s : 1.26s CPU ( 4960 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) 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0.4040E+03 0.1228E-01 0.4050E+03 0.1108E-01 0.4060E+03 0.9937E-02 0.4070E+03 0.8864E-02 0.4080E+03 0.7868E-02 0.4090E+03 0.6975E-02 0.4100E+03 0.7606E-02 0.4110E+03 0.5712E-02 0.4120E+03 0.3076E-02 0.4130E+03 0.1559E-03 0.4140E+03 0.0000E+00 PHonon/examples/GRID_example/reference/output.8.20000644000175000017500000003557612341332531020161 0ustar mbamba Program PHONON v.4.2CVS starts on 13Nov2009 at 16:37:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors Ultrasoft (Vanderbilt) Pseudopotentials Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 85 459 1 / 8 q-points for this run, from 8 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 RECOVER from restart file failed: file not found Planes per process (thick) : nr3 = 20 npp = 20 ncplane = 400 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 20 241 2445 20 241 2445 91 609 bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/a_0 k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( 0.2500000 0.7500000 0.2500000), wk = 0.2500000 k( 8) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 311, 4) NL pseudopotentials 0.04 Mb ( 311, 8) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2445) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 311, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso/tmp/8.2/_phalas.save/charge-density.dat Starting wfc are 13 atomic wfcs total cpu time spent up to now is 0.07 secs per-process dynamical memory: 4.0 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 10.2 total cpu time spent up to now is 0.64 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 band energies (ev): -6.3573 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 band energies (ev): -5.1817 -0.0414 2.3126 3.5087 Writing output data file alas.save Modes are read from file bravais-lattice index = 2 lattice parameter (a_0) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC (1100) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 2445 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file As.pz-bhs.UPF Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -E W_4 Done Representation 2 1 modes -E* W_2 To be done Representation 3 1 modes -B W_3 Not done in this run Representation 4 1 modes -B W_3 Not done in this run Representation 5 1 modes -B W_3 Not done in this run Representation 6 1 modes -B W_3 Not done in this run Compute atoms: 2, Alpha used in Ewald sum = 0.7000 PHONON : 1.18s CPU time, 1.21s wall time Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 1.6 secs av.it.: 9.1 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 1.8 secs av.it.: 8.2 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.781E-09 iter # 4 total cpu time : 2.0 secs av.it.: 9.0 thresh= 0.279E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.796E-10 iter # 5 total cpu time : 2.2 secs av.it.: 8.2 thresh= 0.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 3 is not done init_run : 0.07s CPU electrons : 0.57s CPU Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.57s CPU v_of_rho : 0.00s CPU ( 2 calls, 0.002 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 80 calls, 0.000 s avg) cegterg : 0.44s CPU ( 16 calls, 0.027 s avg) Called by *egterg: h_psi : 0.51s CPU ( 196 calls, 0.003 s avg) g_psi : 0.01s CPU ( 164 calls, 0.000 s avg) cdiaghg : 0.02s CPU ( 180 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.33s CPU ( 5080 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) Parallel routines PHONON : 2.25s CPU time, 2.31s wall time INITIALIZATION: phq_setup : 0.01s CPU phq_init : 0.04s CPU phq_init : 0.04s CPU init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg) init_us_1 : 0.06s CPU ( 2 calls, 0.029 s avg) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU phqscf : 1.07s CPU dynmatrix : 0.00s CPU phqscf : 1.07s CPU solve_linter : 1.06s CPU drhodv : 0.00s CPU dynmat0 : 0.01s CPU dynmat_us : 0.00s CPU d2ionq : 0.00s CPU dynmat_us : 0.00s CPU phqscf : 1.07s CPU solve_linter : 1.06s CPU solve_linter : 1.06s CPU dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) ortho : 0.00s CPU ( 40 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) vpsifft : 0.07s CPU ( 32 calls, 0.002 s avg) dv_of_drho : 0.01s CPU ( 5 calls, 0.002 s avg) mix_pot : 0.00s CPU ( 5 calls, 0.001 s avg) psymdvscf : 0.01s CPU ( 5 calls, 0.001 s avg) dvqpsi_us : 0.02s CPU ( 8 calls, 0.003 s avg) dvqpsi_us_on : 0.00s CPU ( 8 calls, 0.000 s avg) cgsolve : 0.80s CPU ( 40 calls, 0.020 s avg) ch_psi : 0.79s CPU ( 368 calls, 0.002 s avg) ch_psi : 0.79s CPU ( 368 calls, 0.002 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) last : 0.02s CPU ( 368 calls, 0.000 s avg) h_psiq : 0.76s CPU ( 368 calls, 0.002 s avg) firstfft : 0.36s CPU ( 1354 calls, 0.000 s avg) secondfft : 0.35s CPU ( 1354 calls, 0.000 s avg) add_vuspsi : 0.01s CPU ( 564 calls, 0.000 s avg) incdrhoscf : 0.10s CPU ( 40 calls, 0.003 s avg) General routines calbec : 0.03s CPU ( 1044 calls, 0.000 s avg) cft3s : 1.33s CPU ( 5080 calls, 0.000 s avg) davcio : 0.00s CPU ( 266 calls, 0.000 s avg) write_rec : 0.04s CPU ( 6 calls, 0.006 s avg) PHonon/examples/GRID_example/run_example_20000755000175000017500000001177012341332531017106 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate electron-phonon interaction" $ECHO "coefficients for fcc Al using the GRID parallelization on q-vectors." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_2" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_2 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" LAMBDA_COMMAND="$BIN_DIR/lambda.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running lambda.x as: $LAMBDA_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/al* rm -rf $TMP_DIR/_ph0/al* $ECHO " done" # # SCF at dense k-mesh, good enough for electronic DOS # cat > al.scf.fit.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 K_POINTS {automatic} 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.in > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # for q in `seq 1 8 ` ; do cat > al.elph.in.$q << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='al', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', start_q=$q last_q=$q electron_phonon='interpolated', el_ph_sigma=0.005, el_ph_nsigma=10, trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the el-ph calculation q = "$q"...\c" $PH_COMMAND < al.elph.in.$q > al.elph.out.$q check_failure $? $ECHO " done" done # # q2r and matdyn # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # # # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" # PHonon/examples/example11/0000755000175000017500000000000012341332543013752 5ustar mbambaPHonon/examples/example11/run_xml_example0000644000175000017500000001203712341332531017074 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example calculates the phonon modes of relativistic Au at the gamma and X points" $ECHO " with PAW in the noncollinear and spin-orbit case." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Au.rel-pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for Au with PAW-PP cat > Au.scf_pz.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Au.rel-pz-kjpaw.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR 35.0 300.0 0.7 1.0d-9 smearing mp 0.04 true true 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Au with PAW and spin-orbit...\c" $PW_COMMAND < Au.scf_pz.xml > Au.scf_pz.out check_failure $? $ECHO " done" # phonon calculation at G cat > Au.phG_pz.in << EOF phonons of Au at Gamma &inputph tr2_ph=1.0d-14, prefix='Au', fildyn='Aug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x for Au at Gamma with PAW and spin-orbit...\c" $PH_COMMAND < Au.phG_pz.in > Au.phG_pz.out check_failure $? $ECHO " done" # phonon calculation at X cat > Au.phX_pz.in << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='Au', fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running ph.x for Au at X with PAW and spin-orbit...\c" $PH_COMMAND < Au.phX_pz.in > Au.phX_pz.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example11/README0000644000175000017500000000061612341332531014632 0ustar mbambaThis example tests pw.x and ph.x for the noncollinear/spin-orbit case and PAW. The calculation proceeds as follows: 1) make a self-consistent calculation for Au (input=Au.scf_pz.in, output=Au.scf_pz.out). 2) make a phonon calculation at the Gamma point (input=Au.phG_pz.in, output=Au.phG_pz.out). 3) make a phonon calculation at the X point (input=Au.phX_pz.in, output=Au.phX_pz.out). PHonon/examples/example11/run_example0000755000175000017500000000733012341332531016217 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example calculates the phonon modes of relativistic Au" $ECHO "at the gamma and X points with PAW in the noncollinear and " $ECHO "spin-orbit case." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Au.rel-pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/gold* rm -rf $TMP_DIR/_ph0/gold* $ECHO " done" # self-consistent calculation for Au with PAW-PP cat > Au.scf_pz.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='gold', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =7.666, nat= 1, ntyp= 1, noncolin=.true., lspinorb=.true., occupations='smearing', smearing='mp', degauss=0.04, ecutwfc = 35.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Au 0.0 Au.rel-pz-kjpaw.UPF ATOMIC_POSITIONS (alat) Au 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Au with PAW and spin-orbit...\c" $PW_COMMAND < Au.scf_pz.in > Au.scf_pz.out check_failure $? $ECHO " done" # phonon calculation at G cat > Au.phG_pz.in << EOF phonons of Au at Gamma &inputph tr2_ph=1.0d-14, prefix='gold', fildyn='Aug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x for Au at Gamma with PAW and spin-orbit...\c" $PH_COMMAND < Au.phG_pz.in > Au.phG_pz.out check_failure $? $ECHO " done" # phonon calculation at X cat > Au.phX_pz.in << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='gold', fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running ph.x for Au at X with PAW and spin-orbit...\c" $PH_COMMAND < Au.phX_pz.in > Au.phX_pz.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example11/reference/0000755000175000017500000000000012341332543015710 5ustar mbambaPHonon/examples/example11/reference/Au.phG_pz.out0000644000175000017500000002734412341332531020243 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16: 4: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 70 22 2458 782 152 Max 149 71 23 2462 788 153 Sum 595 283 91 9841 3143 609 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 446.5799 ( 2462 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 787 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: 5d4760394a1c1c8d002f32975df2ea42 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 3.45s CPU 3.47s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 1.2539E-37 Pert. # 2: Fermi energy shift (Ry) = 8.6165E-26 6.2693E-38 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-26 1.2539E-37 iter # 1 total cpu time : 6.6 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.387E-07 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 -9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = 8.6165E-26 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -1.1201E-25 4.8979E-40 iter # 2 total cpu time : 10.1 secs av.it.: 10.3 thresh= 9.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.142E-09 Pert. # 1: Fermi energy shift (Ry) = 1.0340E-25 -1.2245E-40 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-26 3.3673E-40 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-26 -6.1224E-41 iter # 3 total cpu time : 13.8 secs av.it.: 10.0 thresh= 6.436E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-10 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 3.4466E-26 -3.0612E-41 Pert. # 3: Fermi energy shift (Ry) = -1.0340E-25 -9.1835E-41 iter # 4 total cpu time : 17.3 secs av.it.: 10.5 thresh= 1.085E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.890E-13 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-26 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 1.7233E-26 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -8.6165E-26 9.1835E-41 iter # 5 total cpu time : 20.6 secs av.it.: 9.1 thresh= 7.675E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.386E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.176125 [THz] = -5.874912 [cm-1] freq ( 2) = -0.176125 [THz] = -5.874912 [cm-1] freq ( 3) = -0.176125 [THz] = -5.874912 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = -5.9 [cm-1] --> T_1u G_15 G_4- I PHONON : 20.47s CPU 20.64s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 1.83s CPU 1.83s WALL ( 1 calls) phq_init : 1.83s CPU 1.83s WALL ( 1 calls) set_drhoc : 0.33s CPU 0.33s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.38s CPU 0.38s WALL ( 1 calls) newd : 0.06s CPU 0.06s WALL ( 1 calls) dvanqq : 0.20s CPU 0.20s WALL ( 1 calls) drho : 1.05s CPU 1.05s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.36s CPU 0.37s WALL ( 1 calls) phqscf : 17.02s CPU 17.16s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 17.02s CPU 17.16s WALL ( 1 calls) solve_linter : 16.94s CPU 17.09s WALL ( 1 calls) drhodv : 0.07s CPU 0.07s WALL ( 1 calls) dynmat0 : 0.36s CPU 0.37s WALL ( 1 calls) dynmat_us : 0.14s CPU 0.14s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.22s CPU 0.22s WALL ( 1 calls) dynmat_us : 0.14s CPU 0.14s WALL ( 1 calls) addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 17.02s CPU 17.16s WALL ( 1 calls) solve_linter : 16.94s CPU 17.09s WALL ( 1 calls) solve_linter : 16.94s CPU 17.09s WALL ( 1 calls) dvqpsi_us : 0.66s CPU 0.67s WALL ( 30 calls) ortho : 0.20s CPU 0.19s WALL ( 150 calls) cgsolve : 9.23s CPU 9.33s WALL ( 150 calls) incdrhoscf : 0.78s CPU 0.79s WALL ( 150 calls) addusddens : 0.28s CPU 0.28s WALL ( 6 calls) vpsifft : 0.54s CPU 0.55s WALL ( 120 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 15 calls) mix_pot : 0.01s CPU 0.01s WALL ( 5 calls) ef_shift : 0.01s CPU 0.01s WALL ( 6 calls) localdos : 0.07s CPU 0.07s WALL ( 1 calls) psymdvscf : 0.81s CPU 0.81s WALL ( 5 calls) newdq : 0.48s CPU 0.48s WALL ( 5 calls) adddvscf : 0.12s CPU 0.12s WALL ( 120 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.66s CPU 0.67s WALL ( 30 calls) dvqpsi_us_on : 0.43s CPU 0.43s WALL ( 30 calls) cgsolve : 9.23s CPU 9.33s WALL ( 150 calls) ch_psi : 9.13s CPU 9.22s WALL ( 1739 calls) ch_psi : 9.13s CPU 9.22s WALL ( 1739 calls) h_psiq : 8.05s CPU 8.14s WALL ( 1739 calls) last : 1.07s CPU 1.06s WALL ( 1739 calls) h_psiq : 8.05s CPU 8.14s WALL ( 1739 calls) firstfft : 3.39s CPU 3.47s WALL ( 16550 calls) secondfft : 3.08s CPU 3.10s WALL ( 16550 calls) add_vuspsi : 0.45s CPU 0.46s WALL ( 1739 calls) incdrhoscf : 0.78s CPU 0.79s WALL ( 150 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.87s CPU 0.88s WALL ( 4038 calls) fft : 0.05s CPU 0.05s WALL ( 185 calls) ffts : 0.03s CPU 0.04s WALL ( 306 calls) fftw : 7.50s CPU 7.60s WALL ( 82224 calls) cinterpolate : 0.02s CPU 0.02s WALL ( 34 calls) davcio : 0.00s CPU 0.03s WALL ( 657 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 20.47s CPU 20.64s WALL This run was terminated on: 16: 4:22 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example11/reference/Au.phX_pz.out0000644000175000017500000010075212341332531020257 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16: 4:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 70 22 2458 782 152 Max 149 71 23 2462 788 153 Sum 595 283 91 9841 3143 609 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 70 30 2458 782 222 Max 149 71 31 2462 790 225 Sum 595 283 121 9841 3143 893 bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: 5d4760394a1c1c8d002f32975df2ea42 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 40 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 Dense grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 212, 20) NL pseudopotentials 0.05 Mb ( 106, 34) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2462) G-vector shells 0.00 Mb ( 149) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 212, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/gold.save/charge-density.dat Starting wfc are 18 atomic + 2 random wfc Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 14.3 total cpu time spent up to now is 6.4 secs End of band structure calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9334 11.9334 12.9482 12.9482 13.1560 13.1560 31.9172 31.9172 32.8941 32.8941 35.5687 35.5687 36.5512 36.5512 k = 0.8750 0.1250 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9210 12.9210 13.6018 13.6018 14.5409 14.5409 17.1198 17.1198 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.6250 0.3750-0.1250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7133 11.7133 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7133 11.7133 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.1250-0.1250 0.3750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2397 14.2397 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 0.8750 0.6250 0.1250 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2397 14.2397 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2397 14.2397 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 1.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2397 14.2397 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.3750 0.1250 0.6250 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9884 25.9884 31.7109 31.7109 33.3295 33.3295 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9210 12.9210 13.6018 13.6018 14.5409 14.5409 17.1198 17.1198 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.8750-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9210 12.9210 13.6018 13.6018 14.5409 14.5409 17.1198 17.1198 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8247 11.8247 12.4556 12.4556 13.6699 13.6699 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6463 35.6463 k = 0.6250 0.3750 0.3750 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7133 11.7133 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9884 25.9884 31.7109 31.7109 33.3295 33.3295 k = 1.3750-0.3750 1.1250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k =-0.1250-0.3750 0.3750 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.8750-0.3750 0.3750 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9884 25.9884 31.7109 31.7109 33.3295 33.3295 k = 0.6250 0.3750-0.3750 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7133 11.7133 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.6250 0.3750-0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8247 11.8247 12.4556 12.4556 13.6699 13.6699 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6463 35.6463 k = 0.3750 0.1250-0.1250 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.3750 0.1250-0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 0.6250 0.1250-0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 1.6250 0.1250-0.1250 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.8750 0.6250 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2397 14.2397 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 0.8750 0.8750 0.6250 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 0.8750 0.6250-0.1250 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2397 14.2397 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 1.8750 0.6250-0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 0.1250 0.6250 0.3750 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.1250 0.6250 0.3750 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.6250 0.3750 0.1250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.6250 0.3750 0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k =-0.8750 0.1250-0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9210 12.9210 13.6018 13.6018 14.5409 14.5409 17.1198 17.1198 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.1250 0.1250-0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9334 11.9334 12.9482 12.9482 13.1560 13.1560 31.9172 31.9172 32.8941 32.8941 35.5687 35.5687 36.5512 36.5512 k = 1.1250 0.3750-0.3750 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9884 25.9884 31.7109 31.7109 33.3295 33.3295 k = 2.1250 0.3750-0.3750 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 the Fermi energy is 16.1640 ev Writing output data file gold.save bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 446.5799 ( 2462 G-vectors) FFT grid: ( 30, 30, 30) G cutoff = 208.4039 ( 782 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: 5d4760394a1c1c8d002f32975df2ea42 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 11.26s CPU 11.32s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 13.2 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.537E-04 iter # 2 total cpu time : 15.1 secs av.it.: 9.1 thresh= 1.881E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.743E-04 iter # 3 total cpu time : 16.9 secs av.it.: 8.3 thresh= 1.656E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.396E-09 iter # 4 total cpu time : 18.8 secs av.it.: 9.1 thresh= 7.345E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.441E-10 iter # 5 total cpu time : 20.7 secs av.it.: 8.9 thresh= 1.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.529E-13 iter # 6 total cpu time : 22.6 secs av.it.: 8.8 thresh= 9.235E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.715E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 26.2 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.593E-06 iter # 2 total cpu time : 30.1 secs av.it.: 10.0 thresh= 2.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.010E-07 iter # 3 total cpu time : 34.0 secs av.it.: 9.7 thresh= 7.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.984E-10 iter # 4 total cpu time : 37.9 secs av.it.: 10.1 thresh= 2.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.512E-12 iter # 5 total cpu time : 41.6 secs av.it.: 9.2 thresh= 1.585E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.207E-14 iter # 6 total cpu time : 45.3 secs av.it.: 9.1 thresh= 1.791E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.177E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.575901 [THz] = 85.922824 [cm-1] freq ( 2) = 2.575901 [THz] = 85.922824 [cm-1] freq ( 3) = 4.652097 [THz] = 155.177247 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 85.9 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 155.2 [cm-1] --> A_2u X_4' M_4' init_run : 0.79s CPU 0.80s WALL ( 1 calls) electrons : 5.56s CPU 5.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 5.55s CPU 5.58s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 2 calls) newd : 0.12s CPU 0.12s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 400 calls) cegterg : 5.07s CPU 5.09s WALL ( 40 calls) Called by *egterg: h_psi : 3.44s CPU 3.47s WALL ( 651 calls) s_psi : 2.53s CPU 2.57s WALL ( 8983 calls) g_psi : 0.02s CPU 0.02s WALL ( 571 calls) cdiaghg : 0.98s CPU 0.99s WALL ( 611 calls) Called by h_psi: add_vuspsi : 1.26s CPU 1.27s WALL ( 4637 calls) General routines calbec : 2.23s CPU 2.20s WALL ( 9923 calls) fft : 0.05s CPU 0.05s WALL ( 189 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 20.70s CPU 20.74s WALL ( 220964 calls) interpolate : 0.01s CPU 0.01s WALL ( 8 calls) davcio : 0.01s CPU 0.07s WALL ( 1823 calls) Parallel routines fft_scatter : 3.64s CPU 3.16s WALL ( 221269 calls) PAW routines PAW_pot : 0.28s CPU 0.28s WALL ( 2 calls) PHONON : 45.01s CPU 45.42s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 3.12s CPU 3.12s WALL ( 1 calls) phq_init : 3.12s CPU 3.12s WALL ( 1 calls) set_drhoc : 0.33s CPU 0.33s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.90s CPU 0.90s WALL ( 2 calls) newd : 0.12s CPU 0.12s WALL ( 2 calls) dvanqq : 0.26s CPU 0.26s WALL ( 1 calls) drho : 2.15s CPU 2.15s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.49s CPU 0.49s WALL ( 1 calls) phqscf : 33.75s CPU 34.09s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 33.75s CPU 34.09s WALL ( 1 calls) solve_linter : 33.57s CPU 33.90s WALL ( 2 calls) drhodv : 0.18s CPU 0.18s WALL ( 2 calls) dynmat0 : 0.49s CPU 0.49s WALL ( 1 calls) dynmat_us : 0.26s CPU 0.26s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.22s CPU 0.22s WALL ( 1 calls) dynmat_us : 0.26s CPU 0.26s WALL ( 1 calls) addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 33.75s CPU 34.09s WALL ( 1 calls) solve_linter : 33.57s CPU 33.90s WALL ( 2 calls) solve_linter : 33.57s CPU 33.90s WALL ( 2 calls) dvqpsi_us : 1.31s CPU 1.32s WALL ( 60 calls) ortho : 0.45s CPU 0.47s WALL ( 360 calls) cgsolve : 21.74s CPU 21.96s WALL ( 360 calls) incdrhoscf : 1.90s CPU 1.91s WALL ( 360 calls) addusddens : 0.97s CPU 0.96s WALL ( 14 calls) vpsifft : 1.38s CPU 1.38s WALL ( 300 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 18 calls) mix_pot : 0.01s CPU 0.03s WALL ( 12 calls) psymdvscf : 0.38s CPU 0.38s WALL ( 12 calls) newdq : 1.15s CPU 1.15s WALL ( 12 calls) adddvscf : 0.30s CPU 0.30s WALL ( 300 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 1.31s CPU 1.32s WALL ( 60 calls) dvqpsi_us_on : 0.84s CPU 0.85s WALL ( 60 calls) cgsolve : 21.74s CPU 21.96s WALL ( 360 calls) ch_psi : 21.50s CPU 21.71s WALL ( 3986 calls) ch_psi : 21.50s CPU 21.71s WALL ( 3986 calls) h_psiq : 18.98s CPU 19.20s WALL ( 3986 calls) last : 2.47s CPU 2.46s WALL ( 3986 calls) h_psiq : 18.98s CPU 19.20s WALL ( 3986 calls) firstfft : 8.06s CPU 8.17s WALL ( 38600 calls) secondfft : 7.34s CPU 7.36s WALL ( 38600 calls) add_vuspsi : 1.26s CPU 1.27s WALL ( 4637 calls) incdrhoscf : 1.90s CPU 1.91s WALL ( 360 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 2.23s CPU 2.20s WALL ( 9923 calls) fft : 0.05s CPU 0.05s WALL ( 189 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 20.70s CPU 20.74s WALL ( 220964 calls) cinterpolate : 0.01s CPU 0.02s WALL ( 39 calls) davcio : 0.01s CPU 0.07s WALL ( 1823 calls) write_rec : 0.02s CPU 0.02s WALL ( 14 calls) PHONON : 45.01s CPU 45.42s WALL This run was terminated on: 16: 5: 9 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example11/reference/Au.scf_pz.out0000644000175000017500000003247412341332531020300 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 16: 3:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 148 70 22 2458 782 152 Max 149 71 23 2462 788 153 Sum 595 283 91 9841 3143 609 bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: b956ecb87c50568e3ccd6514a7847638 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 Dense grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 216, 20) NL pseudopotentials 0.06 Mb ( 108, 34) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2462) G-vector shells 0.00 Mb ( 150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 216, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 Starting wfc are 18 randomized atomic wfcs + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.7 secs per-process dynamical memory: 23.8 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.7 secs total energy = -760.27265159 Ry Harris-Foulkes estimate = -760.32296185 Ry estimated scf accuracy < 0.07076188 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.4 secs total energy = -760.29290818 Ry Harris-Foulkes estimate = -760.30878811 Ry estimated scf accuracy < 0.02564674 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.0 secs total energy = -760.29886609 Ry Harris-Foulkes estimate = -760.29890509 Ry estimated scf accuracy < 0.00009704 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 2.7 total cpu time spent up to now is 4.6 secs total energy = -760.29887871 Ry Harris-Foulkes estimate = -760.29887896 Ry estimated scf accuracy < 0.00000070 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 1.9 total cpu time spent up to now is 5.2 secs total energy = -760.29887880 Ry Harris-Foulkes estimate = -760.29887881 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 5.7 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1560 13.1560 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3202 14.3202 25.8426 25.8426 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1841 14.1841 16.3366 16.3366 19.7670 19.7670 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6802 7.6802 10.3030 10.3030 10.9490 10.9490 12.2876 12.2876 12.7620 12.7620 13.5564 13.5564 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7614 13.7614 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4713 27.4713 36.3249 36.3249 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4892 12.4892 13.6562 13.6562 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4364 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9337 8.9337 9.2538 9.2538 12.9211 12.9211 13.6019 13.6019 14.5410 14.5410 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5214 9.5214 10.3476 10.3476 11.4232 11.4232 12.4138 12.4138 13.8024 13.8024 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 the Fermi energy is 16.1641 ev ! total energy = -760.29887880 Ry Harris-Foulkes estimate = -760.29887880 Ry estimated scf accuracy < 1.4E-10 Ry total all-electron energy = -38075.422228 Ry The total energy is the sum of the following terms: one-electron contribution = 14.57348668 Ry hartree contribution = 7.29716115 Ry xc contribution = -31.40564190 Ry ewald contribution = -72.36737685 Ry one-center paw contrib. = -678.39431344 Ry smearing contrib. (-TS) = -0.00219444 Ry convergence has been achieved in 6 iterations Writing output data file gold.save init_run : 0.76s CPU 0.77s WALL ( 1 calls) electrons : 4.04s CPU 4.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.11s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 2.10s CPU 2.12s WALL ( 7 calls) sum_band : 0.68s CPU 0.69s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 7 calls) newd : 0.41s CPU 0.41s WALL ( 7 calls) mix_rho : 0.01s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 150 calls) cegterg : 2.03s CPU 2.04s WALL ( 70 calls) Called by *egterg: h_psi : 1.59s CPU 1.59s WALL ( 231 calls) s_psi : 0.09s CPU 0.10s WALL ( 231 calls) g_psi : 0.01s CPU 0.01s WALL ( 151 calls) cdiaghg : 0.23s CPU 0.22s WALL ( 211 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.10s WALL ( 231 calls) General routines calbec : 0.10s CPU 0.10s WALL ( 301 calls) fft : 0.05s CPU 0.05s WALL ( 162 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 1.57s CPU 1.54s WALL ( 16632 calls) interpolate : 0.02s CPU 0.03s WALL ( 56 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.33s CPU 0.26s WALL ( 16850 calls) PAW routines PAW_pot : 0.99s CPU 1.00s WALL ( 7 calls) PAW_symme : 0.02s CPU 0.03s WALL ( 14 calls) PWSCF : 5.80s CPU 5.85s WALL This run was terminated on: 16: 4: 1 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example14/0000755000175000017500000000000012341332543013755 5ustar mbambaPHonon/examples/example14/README0000644000175000017500000000143512341332531014635 0ustar mbambaThis example illustrates how to use the phonon code to calculate the dispersions along some line or in a plane in the BZ, when it is not possible to use the Fourier interpolation or when one wants to check the Fourier interpolation itself. The calculation proceeds as follows 1) make a self-consistent calculation for fcc-Al. (input=al.scf.in, output=al.scf.out) 2) make the phonon calculation for a grid of 444 q-points and interpolates the frequencies as in example02. 3) make the phonon calculation along some lines of the BZ and compare the results with the interpolated frequencies. The output can be seen in al.dispersion.ps (the Fourier interpolated frequencies are plotted with a continous line, while the frequencies calculated by ph.x are indicated by points). PHonon/examples/example14/run_example0000755000175000017500000001404612341332531016224 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion of fcc-Al" $ECHO "point by point" $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x plotband.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/aluminum* rm -rf $TMP_DIR/_ph0/aluminum* $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='aluminum', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # cat > al.ph.disp.in << EOF Phonon dispersions for Al &inputph tr2_ph=1.0d-10, prefix='aluminum', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.disp.dyn', ldisp=.true. nq1=4, nq2=4, nq3=4, / EOF $ECHO " running the ph calculation...\c" $PH_COMMAND < al.ph.disp.in > al.ph.disp.out check_failure $? $ECHO " done" # cat > q2r.in << EOF &input zasr='simple', fildyn='al.disp.dyn', flfrc='Al444.fc' / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband_1.in < /dev/null check_failure $? $ECHO " done" # cat > al.ph.in << EOF Phonon dispersions for Al &inputph tr2_ph=1.0d-10, prefix='aluminum', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', ldisp=.true. qplot=.true., q_in_band_form=.true., / 5 0.0 0.0 0.0 4 1.0 0.0 0.0 4 1.0 1.0 0.0 4 0.0 0.0 0.0 4 0.5 0.5 0.5 1 EOF $ECHO " running the ph calculation on a set q of points...\c" $PH_COMMAND < al.ph.in > al.ph.out check_failure $? $ECHO " done" # # cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.27s CPU 0.75s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 2.7573E-25 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -1.0891E-23 8.4636E-37 Pert. # 3: Fermi energy shift (Ry) = 1.3786E-24 6.2693E-38 iter # 1 total cpu time : 0.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-08 Pert. # 1: Fermi energy shift (Ry) = -4.1359E-24 2.4489E-40 Pert. # 2: Fermi energy shift (Ry) = -8.2718E-24 6.7346E-40 Pert. # 3: Fermi energy shift (Ry) = 4.9631E-24 1.5918E-39 iter # 2 total cpu time : 1.1 secs av.it.: 5.8 thresh= 1.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.308E-09 Pert. # 1: Fermi energy shift (Ry) = 4.9631E-24 5.8162E-40 Pert. # 2: Fermi energy shift (Ry) = -3.1709E-24 3.6734E-40 Pert. # 3: Fermi energy shift (Ry) = -2.6194E-24 5.5101E-40 iter # 3 total cpu time : 1.3 secs av.it.: 5.4 thresh= 3.617E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.644E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.184949 [THz] = 6.169245 [cm-1] freq ( 2) = 0.184949 [THz] = 6.169245 [cm-1] freq ( 3) = 0.184949 [THz] = 6.169245 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I Calculation of q = 0.2500000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 59, 6) NL pseudopotentials 0.00 Mb ( 59, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 59, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.2 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 3.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.2500000 0.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.37s CPU 5.57s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.7 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.675E-01 iter # 2 total cpu time : 5.9 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.122E+02 iter # 3 total cpu time : 6.1 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.853E-04 iter # 4 total cpu time : 6.2 secs av.it.: 2.4 thresh= 2.802E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.376E-08 iter # 5 total cpu time : 6.4 secs av.it.: 5.3 thresh= 1.542E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.943E-09 iter # 6 total cpu time : 6.5 secs av.it.: 3.9 thresh= 6.279E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.199E-10 iter # 7 total cpu time : 6.7 secs av.it.: 2.2 thresh= 2.683E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.104E-10 iter # 8 total cpu time : 6.8 secs av.it.: 2.4 thresh= 2.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.003E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.1 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-08 iter # 2 total cpu time : 7.5 secs av.it.: 6.0 thresh= 1.937E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.094E-09 iter # 3 total cpu time : 7.8 secs av.it.: 5.7 thresh= 5.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.250000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.250000000 3 -0.250000000 0.000000000 0.000000000 4 0.000000000 -0.250000000 0.000000000 5 0.000000000 0.250000000 0.000000000 6 0.000000000 0.000000000 0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.361615 [THz] = 78.774983 [cm-1] freq ( 2) = 2.361615 [THz] = 78.774983 [cm-1] freq ( 3) = 4.129249 [THz] = 137.736928 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 78.8 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 137.7 [cm-1] --> A_1 G_1 D_1 Calculation of q = 0.5000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 59, 6) NL pseudopotentials 0.00 Mb ( 59, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 59, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 4.1 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 8.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.36s CPU 12.35s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.5 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.781E-03 iter # 2 total cpu time : 12.7 secs av.it.: 4.6 thresh= 8.821E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.718E-01 iter # 3 total cpu time : 12.9 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.011E-08 iter # 4 total cpu time : 13.0 secs av.it.: 5.8 thresh= 2.239E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-09 iter # 5 total cpu time : 13.2 secs av.it.: 5.0 thresh= 3.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 13.6 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.883E-08 iter # 2 total cpu time : 14.0 secs av.it.: 6.3 thresh= 2.980E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.106E-09 iter # 3 total cpu time : 14.3 secs av.it.: 5.6 thresh= 5.573E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.738E-10 iter # 4 total cpu time : 14.6 secs av.it.: 5.4 thresh= 1.318E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.707E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.500000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.500000000 3 -0.500000000 0.000000000 0.000000000 4 0.000000000 -0.500000000 0.000000000 5 0.000000000 0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.263837 [THz] = 142.226305 [cm-1] freq ( 2) = 4.263837 [THz] = 142.226305 [cm-1] freq ( 3) = 6.783999 [THz] = 226.289843 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 226.3 [cm-1] --> A_1 G_1 D_1 Calculation of q = 0.7500000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 141 Max 61 61 28 435 435 142 Sum 121 121 55 869 869 283 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 58, 6) NL pseudopotentials 0.00 Mb ( 58, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 58, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 8.4 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 23.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 0.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 8.79s CPU 30.28s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 30.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.384E-04 iter # 2 total cpu time : 30.6 secs av.it.: 5.0 thresh= 2.094E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.341E-03 iter # 3 total cpu time : 30.8 secs av.it.: 4.3 thresh= 3.661E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.101E-08 iter # 4 total cpu time : 31.0 secs av.it.: 5.8 thresh= 2.025E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-09 iter # 5 total cpu time : 31.1 secs av.it.: 5.2 thresh= 3.638E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.451E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 31.5 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-07 iter # 2 total cpu time : 31.9 secs av.it.: 6.2 thresh= 4.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.202E-09 iter # 3 total cpu time : 32.2 secs av.it.: 5.5 thresh= 5.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.162E-10 iter # 4 total cpu time : 32.5 secs av.it.: 5.5 thresh= 1.778E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.167E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.750000000 0.000000000 0.000000000 2 0.000000000 0.000000000 -0.750000000 3 -0.750000000 0.000000000 0.000000000 4 0.000000000 -0.750000000 0.000000000 5 0.000000000 0.750000000 0.000000000 6 0.000000000 0.000000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.454457 [THz] = 181.941097 [cm-1] freq ( 2) = 5.454457 [THz] = 181.941097 [cm-1] freq ( 3) = 8.330596 [THz] = 277.878788 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 181.9 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 277.9 [cm-1] --> A_1 G_1 D_1 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 23.9 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.3 total cpu time spent up to now is 26.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 11.09s CPU 35.51s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 35.6 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.006E-05 iter # 2 total cpu time : 35.7 secs av.it.: 5.2 thresh= 7.750E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.270E-05 iter # 3 total cpu time : 35.8 secs av.it.: 4.9 thresh= 4.764E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-09 iter # 4 total cpu time : 36.0 secs av.it.: 5.3 thresh= 6.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.164E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 36.2 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.797E-07 iter # 2 total cpu time : 36.4 secs av.it.: 6.1 thresh= 5.289E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.976E-09 iter # 3 total cpu time : 36.7 secs av.it.: 5.7 thresh= 6.306E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.710E-10 iter # 4 total cpu time : 36.9 secs av.it.: 5.4 thresh= 1.926E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 1.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.051605 [THz] = 201.859817 [cm-1] freq ( 2) = 6.051605 [THz] = 201.859817 [cm-1] freq ( 3) = 9.996850 [THz] = 333.459018 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' Calculation of q = 1.0000000 0.2500000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 26.7 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.3 total cpu time spent up to now is 33.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.2500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 14.78s CPU 44.47s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 44.7 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.687E-06 iter # 2 total cpu time : 45.0 secs av.it.: 5.8 thresh= 2.165E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.009E-07 iter # 3 total cpu time : 45.2 secs av.it.: 5.5 thresh= 9.492E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.714E-08 iter # 4 total cpu time : 45.5 secs av.it.: 5.6 thresh= 1.309E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.294E-10 iter # 5 total cpu time : 45.8 secs av.it.: 5.4 thresh= 2.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.516E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 46.1 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.053E-05 iter # 2 total cpu time : 46.4 secs av.it.: 5.4 thresh= 7.109E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.001E-05 iter # 3 total cpu time : 46.6 secs av.it.: 5.1 thresh= 4.473E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.476E-09 iter # 4 total cpu time : 46.9 secs av.it.: 5.4 thresh= 6.690E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.840E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 47.2 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.877E-06 iter # 2 total cpu time : 47.5 secs av.it.: 5.5 thresh= 1.969E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.924E-07 iter # 3 total cpu time : 47.8 secs av.it.: 5.4 thresh= 4.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.445E-09 iter # 4 total cpu time : 48.0 secs av.it.: 5.2 thresh= 4.945E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.477E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 1.000000000 0.250000000 0.000000000 2 1.000000000 -0.250000000 0.000000000 3 1.000000000 0.000000000 0.250000000 4 1.000000000 0.000000000 -0.250000000 5 0.250000000 1.000000000 0.000000000 6 -0.250000000 0.000000000 -1.000000000 7 0.250000000 0.000000000 -1.000000000 8 0.000000000 -1.000000000 -0.250000000 9 0.000000000 -1.000000000 0.250000000 10 0.000000000 -0.250000000 1.000000000 11 0.000000000 0.250000000 1.000000000 12 -0.250000000 -1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.514971 [THz] = 217.316034 [cm-1] freq ( 2) = 6.714525 [THz] = 223.972430 [cm-1] freq ( 3) = 8.747509 [THz] = 291.785487 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 217.3 [cm-1] --> A_1 D_1 S_1 freq ( 2 - 2) = 224.0 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 291.8 [cm-1] --> B_1 D_3 S_3 Calculation of q = 1.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 34.0 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.3 total cpu time spent up to now is 37.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 18.24s CPU 51.91s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 52.0 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.154E-06 iter # 2 total cpu time : 52.2 secs av.it.: 5.7 thresh= 2.856E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-06 iter # 3 total cpu time : 52.4 secs av.it.: 5.5 thresh= 1.092E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.329E-09 iter # 4 total cpu time : 52.5 secs av.it.: 5.5 thresh= 5.769E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.736E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 52.8 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.587E-06 iter # 2 total cpu time : 53.2 secs av.it.: 6.2 thresh= 2.142E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.901E-07 iter # 3 total cpu time : 53.5 secs av.it.: 5.9 thresh= 9.434E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.944E-10 iter # 4 total cpu time : 53.8 secs av.it.: 5.8 thresh= 2.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.055E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 1.000000000 0.500000000 0.000000000 2 -1.000000000 -0.500000000 0.000000000 3 -1.000000000 0.000000000 0.500000000 4 -1.000000000 0.000000000 -0.500000000 5 0.500000000 1.000000000 0.000000000 6 0.500000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.511854 [THz] = 217.212059 [cm-1] freq ( 2) = 7.825353 [THz] = 261.025671 [cm-1] freq ( 3) = 7.825353 [THz] = 261.025671 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 freq ( 2 - 3) = 261.0 [cm-1] --> E X_5 W_3 Calculation of q = 1.0000000 0.7500000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 37.7 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 44.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.7500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m22.08s CPU 1m 0.73s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 61.0 secs av.it.: 3.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.687E-06 iter # 2 total cpu time : 61.3 secs av.it.: 5.8 thresh= 2.165E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.014E-07 iter # 3 total cpu time : 61.5 secs av.it.: 5.5 thresh= 9.494E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.713E-08 iter # 4 total cpu time : 61.8 secs av.it.: 5.6 thresh= 1.309E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.294E-10 iter # 5 total cpu time : 62.1 secs av.it.: 5.4 thresh= 2.509E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.488E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 62.3 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.877E-06 iter # 2 total cpu time : 62.6 secs av.it.: 5.5 thresh= 1.969E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.924E-07 iter # 3 total cpu time : 62.9 secs av.it.: 5.4 thresh= 4.386E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.445E-09 iter # 4 total cpu time : 63.2 secs av.it.: 5.2 thresh= 4.945E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.483E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 63.5 secs av.it.: 3.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.053E-05 iter # 2 total cpu time : 63.8 secs av.it.: 5.4 thresh= 7.109E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.001E-05 iter # 3 total cpu time : 64.0 secs av.it.: 5.1 thresh= 4.473E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.475E-09 iter # 4 total cpu time : 64.4 secs av.it.: 5.4 thresh= 6.690E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 1.000000000 0.750000000 0.000000000 2 0.000000000 -0.750000000 1.000000000 3 -1.000000000 -0.750000000 0.000000000 4 -1.000000000 0.000000000 0.750000000 5 -1.000000000 0.000000000 -0.750000000 6 0.750000000 1.000000000 0.000000000 7 -0.750000000 0.000000000 -1.000000000 8 0.750000000 0.000000000 -1.000000000 9 0.000000000 -1.000000000 -0.750000000 10 0.000000000 -1.000000000 0.750000000 11 0.000000000 0.750000000 1.000000000 12 -0.750000000 -1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.750000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.514949 [THz] = 217.315320 [cm-1] freq ( 2) = 6.714526 [THz] = 223.972481 [cm-1] freq ( 3) = 8.747475 [THz] = 291.784363 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 217.3 [cm-1] --> A_1 D_1 S_1 freq ( 2 - 2) = 224.0 [cm-1] --> B_1 D_3 S_3 freq ( 3 - 3) = 291.8 [cm-1] --> B_2 D_4 S_4 Calculation of q = 1.0000000 1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 44.5 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.2 total cpu time spent up to now is 46.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m25.04s CPU 1m 7.07s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 67.2 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.006E-05 iter # 2 total cpu time : 67.3 secs av.it.: 5.2 thresh= 7.750E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.269E-05 iter # 3 total cpu time : 67.4 secs av.it.: 4.9 thresh= 4.764E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-09 iter # 4 total cpu time : 67.5 secs av.it.: 5.3 thresh= 6.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.167E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 67.7 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-07 iter # 2 total cpu time : 68.0 secs av.it.: 6.1 thresh= 5.287E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.963E-09 iter # 3 total cpu time : 68.2 secs av.it.: 5.7 thresh= 6.296E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.704E-10 iter # 4 total cpu time : 68.4 secs av.it.: 5.5 thresh= 1.925E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 1.000000000 0.000000000 2 0.000000000 -1.000000000 -1.000000000 3 -1.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.051601 [THz] = 201.859674 [cm-1] freq ( 2) = 6.051601 [THz] = 201.859674 [cm-1] freq ( 3) = 9.996877 [THz] = 333.459934 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' Calculation of q = 0.7500000 0.7500000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 46.9 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 53.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 0.7500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m28.65s CPU 1m15.19s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 75.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.054E-05 iter # 2 total cpu time : 75.7 secs av.it.: 5.7 thresh= 4.532E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.713E-06 iter # 3 total cpu time : 76.0 secs av.it.: 5.4 thresh= 2.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.647E-09 iter # 4 total cpu time : 76.3 secs av.it.: 5.9 thresh= 6.817E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.478E-10 iter # 5 total cpu time : 76.5 secs av.it.: 5.6 thresh= 2.545E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.257E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 76.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.286E-07 iter # 2 total cpu time : 77.2 secs av.it.: 5.6 thresh= 7.928E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.230E-08 iter # 3 total cpu time : 77.4 secs av.it.: 4.8 thresh= 1.109E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-09 iter # 4 total cpu time : 77.7 secs av.it.: 5.0 thresh= 3.334E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.214E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 78.0 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.118E-05 iter # 2 total cpu time : 78.3 secs av.it.: 5.5 thresh= 5.583E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.986E-06 iter # 3 total cpu time : 78.6 secs av.it.: 5.3 thresh= 2.826E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.933E-09 iter # 4 total cpu time : 78.9 secs av.it.: 5.4 thresh= 6.271E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.975E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 0.750000000 0.000000000 2 -0.750000000 -0.750000000 0.000000000 3 -0.750000000 0.750000000 0.000000000 4 0.750000000 -0.750000000 0.000000000 5 0.000000000 -0.750000000 -0.750000000 6 -0.750000000 0.000000000 -0.750000000 7 0.750000000 0.000000000 -0.750000000 8 -0.750000000 0.000000000 0.750000000 9 0.750000000 0.000000000 0.750000000 10 0.000000000 -0.750000000 0.750000000 11 0.000000000 0.750000000 -0.750000000 12 0.000000000 0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.750000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.837054 [THz] = 194.703170 [cm-1] freq ( 2) = 7.923197 [THz] = 264.289409 [cm-1] freq ( 3) = 9.105146 [THz] = 303.714975 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 194.7 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 264.3 [cm-1] --> A_1 D_1 S_1 freq ( 3 - 3) = 303.7 [cm-1] --> B_2 D_4 S_4 Calculation of q = 0.5000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 153 Max 61 61 31 435 435 154 Sum 121 121 61 869 869 307 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 58, 6) NL pseudopotentials 0.00 Mb ( 58, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 58, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 53.6 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 59.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m33.64s CPU 1m25.67s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 85.9 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.687E-04 iter # 2 total cpu time : 86.2 secs av.it.: 5.0 thresh= 2.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.937E-03 iter # 3 total cpu time : 86.4 secs av.it.: 4.2 thresh= 4.401E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.013E-08 iter # 4 total cpu time : 86.7 secs av.it.: 6.1 thresh= 2.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.439E-09 iter # 5 total cpu time : 87.0 secs av.it.: 5.4 thresh= 3.794E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.567E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 87.3 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-07 iter # 2 total cpu time : 87.6 secs av.it.: 5.5 thresh= 4.218E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-08 iter # 3 total cpu time : 87.9 secs av.it.: 5.1 thresh= 1.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.890E-10 iter # 4 total cpu time : 88.2 secs av.it.: 5.3 thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 88.5 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.047E-06 iter # 2 total cpu time : 88.8 secs av.it.: 5.5 thresh= 2.247E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-07 iter # 3 total cpu time : 89.1 secs av.it.: 5.5 thresh= 5.859E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-09 iter # 4 total cpu time : 89.3 secs av.it.: 5.3 thresh= 5.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.500000000 0.000000000 2 -0.500000000 -0.500000000 0.000000000 3 -0.500000000 0.500000000 0.000000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 -0.500000000 7 0.500000000 0.000000000 -0.500000000 8 -0.500000000 0.000000000 0.500000000 9 0.500000000 0.000000000 0.500000000 10 0.000000000 -0.500000000 0.500000000 11 0.000000000 0.500000000 -0.500000000 12 0.000000000 0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.869250 [THz] = 162.420705 [cm-1] freq ( 2) = 6.532243 [THz] = 217.892179 [cm-1] freq ( 3) = 8.528388 [THz] = 284.476414 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 162.4 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 217.9 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.2500000 0.2500000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 61, 6) NL pseudopotentials 0.00 Mb ( 61, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 61, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 60.2 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 66.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.2500000 0.2500000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m38.57s CPU 1m36.54s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 96.8 secs av.it.: 4.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.385E-02 iter # 2 total cpu time : 97.1 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.475E+00 iter # 3 total cpu time : 97.4 secs av.it.: 5.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.793E-06 iter # 4 total cpu time : 97.6 secs av.it.: 4.4 thresh= 2.189E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-09 iter # 5 total cpu time : 97.8 secs av.it.: 5.4 thresh= 3.470E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.531E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 98.2 secs av.it.: 3.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-07 iter # 2 total cpu time : 98.5 secs av.it.: 5.1 thresh= 3.359E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-08 iter # 3 total cpu time : 98.8 secs av.it.: 4.7 thresh= 1.086E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 99.1 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.287E-07 iter # 2 total cpu time : 99.4 secs av.it.: 5.6 thresh= 5.733E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.199E-08 iter # 3 total cpu time : 99.7 secs av.it.: 4.9 thresh= 1.095E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.606E-10 iter # 4 total cpu time : 99.9 secs av.it.: 4.9 thresh= 2.758E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.250000000 0.250000000 0.000000000 2 -0.250000000 -0.250000000 0.000000000 3 -0.250000000 0.250000000 0.000000000 4 0.250000000 -0.250000000 0.000000000 5 0.000000000 -0.250000000 -0.250000000 6 -0.250000000 0.000000000 -0.250000000 7 0.250000000 0.000000000 -0.250000000 8 -0.250000000 0.000000000 0.250000000 9 0.250000000 0.000000000 0.250000000 10 0.000000000 -0.250000000 0.250000000 11 0.000000000 0.250000000 -0.250000000 12 0.000000000 0.250000000 0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.043941 [THz] = 101.534941 [cm-1] freq ( 2) = 3.368795 [THz] = 112.370902 [cm-1] freq ( 3) = 5.454261 [THz] = 181.934579 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 101.5 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 112.4 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 181.9 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 434 434 90 Max 61 61 22 435 435 91 Sum 121 121 43 869 869 181 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 57, 6) NL pseudopotentials 0.00 Mb ( 57, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 57, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 67.1 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.7 total cpu time spent up to now is 67.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1794 21.1794 22.5563 22.5563 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2676 24.1718 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4191 11.7924 19.3975 19.3975 22.9600 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5959 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9983 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1398 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9031 16.3669 18.2371 26.3747 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 25.7823 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6645 10.5468 14.4191 15.7418 20.0604 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6548 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8824 8.4270 12.9756 15.1044 21.3119 23.4587 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5827 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5661 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5098 13.1697 21.6040 24.9645 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3727 9.6366 24.4642 24.4642 the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m40.76s CPU 1m40.79s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.0478E-23 -5.0154E-37 Pert. # 2: Fermi energy shift (Ry) = 1.1029E-24 1.7554E-36 Pert. # 3: Fermi energy shift (Ry) = -5.5145E-25 -1.2539E-37 iter # 1 total cpu time : 101.0 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.259E-08 Pert. # 1: Fermi energy shift (Ry) = 1.6544E-24 2.4489E-40 Pert. # 2: Fermi energy shift (Ry) = 4.4116E-24 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 0.0000E+00 -7.3468E-40 iter # 2 total cpu time : 101.1 secs av.it.: 5.8 thresh= 1.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.309E-09 Pert. # 1: Fermi energy shift (Ry) = 3.3087E-24 -7.3468E-40 Pert. # 2: Fermi energy shift (Ry) = 5.5145E-24 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = -5.5145E-25 -1.2245E-39 iter # 3 total cpu time : 101.3 secs av.it.: 5.4 thresh= 3.618E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.568E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.182890 [THz] = 6.100542 [cm-1] freq ( 2) = 0.182890 [THz] = 6.100542 [cm-1] freq ( 3) = 0.182890 [THz] = 6.100542 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 6.1 [cm-1] --> T_1u G_15 G_4- I Calculation of q = 0.1250000 0.1250000 0.1250000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 66, 6) NL pseudopotentials 0.00 Mb ( 66, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 66, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 67.8 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.7 total cpu time spent up to now is 72.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.1250000 0.1250000 0.1250000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m43.34s CPU 1m46.46s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 106.7 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E+00 iter # 2 total cpu time : 106.9 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E+03 iter # 3 total cpu time : 107.1 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.746E-03 iter # 4 total cpu time : 107.2 secs av.it.: 2.0 thresh= 8.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.792E-08 iter # 5 total cpu time : 107.5 secs av.it.: 6.2 thresh= 1.339E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.582E-06 iter # 6 total cpu time : 107.6 secs av.it.: 1.8 thresh= 1.893E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.113E-10 iter # 7 total cpu time : 107.8 secs av.it.: 5.2 thresh= 2.848E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.041E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 108.2 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.968E-08 iter # 2 total cpu time : 108.7 secs av.it.: 6.1 thresh= 1.723E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-09 iter # 3 total cpu time : 109.1 secs av.it.: 5.8 thresh= 5.463E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.852E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 0.125000000 0.125000000 0.125000000 2 -0.125000000 0.125000000 -0.125000000 3 0.125000000 -0.125000000 -0.125000000 4 0.125000000 -0.125000000 0.125000000 5 -0.125000000 0.125000000 0.125000000 6 -0.125000000 -0.125000000 -0.125000000 7 -0.125000000 -0.125000000 0.125000000 8 0.125000000 0.125000000 -0.125000000 Diagonalizing the dynamical matrix q = ( 0.125000000 0.125000000 0.125000000 ) ************************************************************************** freq ( 1) = 1.935667 [THz] = 64.566901 [cm-1] freq ( 2) = 1.935667 [THz] = 64.566901 [cm-1] freq ( 3) = 3.537375 [THz] = 117.994140 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 64.6 [cm-1] --> E L_3 freq ( 3 - 3) = 118.0 [cm-1] --> A_1 L_1 Calculation of q = 0.2500000 0.2500000 0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 66, 6) NL pseudopotentials 0.00 Mb ( 66, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 66, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 72.7 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.9 total cpu time spent up to now is 77.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.2500000 0.2500000 0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m47.00s CPU 1m54.82s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 115.0 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.964E-02 iter # 2 total cpu time : 115.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.969E-01 iter # 3 total cpu time : 115.4 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.905E-07 iter # 4 total cpu time : 115.6 secs av.it.: 5.7 thresh= 6.249E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.776E-09 iter # 5 total cpu time : 115.8 secs av.it.: 5.7 thresh= 4.214E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.977E-09 iter # 6 total cpu time : 116.0 secs av.it.: 4.6 thresh= 4.447E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.838E-09 iter # 7 total cpu time : 116.2 secs av.it.: 4.1 thresh= 9.919E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 116.6 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.273E-08 iter # 2 total cpu time : 117.1 secs av.it.: 6.2 thresh= 1.809E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.052E-09 iter # 3 total cpu time : 117.5 secs av.it.: 5.8 thresh= 5.524E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.995E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 0.250000000 0.250000000 0.250000000 2 -0.250000000 0.250000000 -0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 0.250000000 -0.250000000 0.250000000 5 -0.250000000 0.250000000 0.250000000 6 -0.250000000 -0.250000000 -0.250000000 7 -0.250000000 -0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.250000000 ) ************************************************************************** freq ( 1) = 3.546360 [THz] = 118.293852 [cm-1] freq ( 2) = 3.546360 [THz] = 118.293852 [cm-1] freq ( 3) = 6.379745 [THz] = 212.805392 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 118.3 [cm-1] --> E L_3 freq ( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 Calculation of q = 0.3750000 0.3750000 0.3750000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 141 Max 61 61 28 435 435 142 Sum 121 121 55 869 869 283 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 58, 6) NL pseudopotentials 0.00 Mb ( 58, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 58, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 78.2 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.8 total cpu time spent up to now is 82.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.3750000 0.3750000 0.3750000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m50.59s CPU 2m 2.82s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 123.0 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-03 iter # 2 total cpu time : 123.2 secs av.it.: 5.3 thresh= 3.596E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.380E-03 iter # 3 total cpu time : 123.4 secs av.it.: 4.1 thresh= 9.154E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.113E-06 iter # 4 total cpu time : 123.6 secs av.it.: 5.8 thresh= 1.055E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.765E-09 iter # 5 total cpu time : 123.8 secs av.it.: 5.6 thresh= 8.812E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.288E-10 iter # 6 total cpu time : 124.0 secs av.it.: 5.3 thresh= 1.513E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.593E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 124.4 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.503E-08 iter # 2 total cpu time : 124.8 secs av.it.: 6.3 thresh= 1.872E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.113E-09 iter # 3 total cpu time : 125.2 secs av.it.: 5.9 thresh= 5.579E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.595E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 0.375000000 0.375000000 0.375000000 2 -0.375000000 0.375000000 -0.375000000 3 0.375000000 -0.375000000 -0.375000000 4 0.375000000 -0.375000000 0.375000000 5 -0.375000000 0.375000000 0.375000000 6 -0.375000000 -0.375000000 -0.375000000 7 -0.375000000 -0.375000000 0.375000000 8 0.375000000 0.375000000 -0.375000000 Diagonalizing the dynamical matrix q = ( 0.375000000 0.375000000 0.375000000 ) ************************************************************************** freq ( 1) = 4.382443 [THz] = 146.182549 [cm-1] freq ( 2) = 4.382443 [THz] = 146.182549 [cm-1] freq ( 3) = 8.633823 [THz] = 287.993328 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 146.2 [cm-1] --> E L_3 freq ( 3 - 3) = 288.0 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 153 Max 61 61 31 435 435 154 Sum 121 121 61 869 869 307 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 56, 6) NL pseudopotentials 0.00 Mb ( 56, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 56, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 83.3 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.8 total cpu time spent up to now is 85.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m53.07s CPU 2m 8.19s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 128.3 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-04 iter # 2 total cpu time : 128.5 secs av.it.: 5.6 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.931E-04 iter # 3 total cpu time : 128.6 secs av.it.: 5.1 thresh= 1.712E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.132E-09 iter # 4 total cpu time : 128.8 secs av.it.: 5.6 thresh= 7.830E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.987E-10 iter # 5 total cpu time : 128.9 secs av.it.: 5.0 thresh= 1.728E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.847E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 129.1 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.602E-08 iter # 2 total cpu time : 129.4 secs av.it.: 6.1 thresh= 1.898E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.148E-09 iter # 3 total cpu time : 129.6 secs av.it.: 5.8 thresh= 5.610E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.794E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 0.500000000 0.500000000 2 0.500000000 -0.500000000 -0.500000000 3 0.500000000 -0.500000000 0.500000000 4 -0.500000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.483205 [THz] = 149.543606 [cm-1] freq ( 2) = 4.483205 [THz] = 149.543606 [cm-1] freq ( 3) = 9.371064 [THz] = 312.585038 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: freq ( 1 - 2) = 149.5 [cm-1] --> E_u L_3' freq ( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' init_run : 0.22s CPU 0.44s WALL ( 16 calls) electrons : 27.13s CPU 79.82s WALL ( 16 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 16 calls) potinit : 0.02s CPU 0.04s WALL ( 16 calls) Called by electrons: c_bands : 26.95s CPU 79.64s WALL ( 16 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.87s WALL ( 30791 calls) cegterg : 23.31s CPU 27.54s WALL ( 3704 calls) Called by *egterg: h_psi : 18.18s CPU 21.74s WALL ( 54876 calls) g_psi : 0.10s CPU 0.22s WALL ( 47643 calls) cdiaghg : 5.85s CPU 6.48s WALL ( 51172 calls) Called by h_psi: add_vuspsi : 0.17s CPU 0.52s WALL ( 182702 calls) General routines calbec : 1.01s CPU 1.65s WALL ( 350362 calls) fft : 0.02s CPU 0.03s WALL ( 725 calls) ffts : 0.17s CPU 0.21s WALL ( 5639 calls) fftw : 30.04s CPU 36.46s WALL ( 1112552 calls) davcio : 0.32s CPU 0.78s WALL ( 116608 calls) Parallel routines fft_scatter : 6.86s CPU 9.76s WALL ( 1118916 calls) PHONON : 0m53.85s CPU 2m 9.76s WALL INITIALIZATION: phq_setup : 0.05s CPU 0.45s WALL ( 17 calls) phq_init : 0.41s CPU 0.76s WALL ( 17 calls) phq_init : 0.41s CPU 0.76s WALL ( 17 calls) init_vloc : 0.01s CPU 0.01s WALL ( 17 calls) init_us_1 : 0.08s CPU 0.08s WALL ( 17 calls) DYNAMICAL MATRIX: dynmat0 : 0.15s CPU 0.40s WALL ( 17 calls) phqscf : 20.78s CPU 40.62s WALL ( 17 calls) dynmatrix : 0.02s CPU 0.23s WALL ( 17 calls) phqscf : 20.78s CPU 40.62s WALL ( 17 calls) solve_linter : 20.44s CPU 38.77s WALL ( 37 calls) drhodv : 0.28s CPU 0.40s WALL ( 37 calls) dynmat0 : 0.15s CPU 0.40s WALL ( 17 calls) dynmat_us : 0.14s CPU 0.18s WALL ( 17 calls) d2ionq : 0.00s CPU 0.00s WALL ( 17 calls) dynmat_us : 0.14s CPU 0.18s WALL ( 17 calls) phqscf : 20.78s CPU 40.62s WALL ( 17 calls) solve_linter : 20.44s CPU 38.77s WALL ( 37 calls) solve_linter : 20.44s CPU 38.77s WALL ( 37 calls) dvqpsi_us : 1.81s CPU 2.48s WALL ( 5424 calls) ortho : 0.28s CPU 0.36s WALL ( 22753 calls) cgsolve : 12.99s CPU 19.42s WALL ( 22753 calls) incdrhoscf : 2.03s CPU 3.01s WALL ( 22753 calls) vpsifft : 1.65s CPU 2.26s WALL ( 17329 calls) dv_of_drho : 0.02s CPU 0.03s WALL ( 207 calls) mix_pot : 0.12s CPU 3.95s WALL ( 160 calls) ef_shift : 0.00s CPU 0.00s WALL ( 8 calls) localdos : 0.01s CPU 0.01s WALL ( 2 calls) psymdvscf : 0.36s CPU 0.36s WALL ( 160 calls) dvqpsi_us : 1.81s CPU 2.48s WALL ( 5424 calls) dvqpsi_us_on : 0.11s CPU 0.13s WALL ( 5424 calls) cgsolve : 12.99s CPU 19.42s WALL ( 22753 calls) ch_psi : 12.30s CPU 18.46s WALL ( 127826 calls) ch_psi : 12.30s CPU 18.46s WALL ( 127826 calls) h_psiq : 11.44s CPU 16.57s WALL ( 127826 calls) last : 0.73s CPU 1.41s WALL ( 127826 calls) h_psiq : 11.44s CPU 16.57s WALL ( 127826 calls) firstfft : 4.92s CPU 6.79s WALL ( 217977 calls) secondfft : 5.03s CPU 6.80s WALL ( 217977 calls) add_vuspsi : 0.17s CPU 0.52s WALL ( 182702 calls) incdrhoscf : 2.03s CPU 3.01s WALL ( 22753 calls) General routines calbec : 1.01s CPU 1.65s WALL ( 350362 calls) fft : 0.02s CPU 0.03s WALL ( 725 calls) ffts : 0.17s CPU 0.21s WALL ( 5639 calls) fftw : 30.04s CPU 36.46s WALL ( 1112552 calls) davcio : 0.32s CPU 0.78s WALL ( 116608 calls) write_rec : 0.19s CPU 6.71s WALL ( 197 calls) PHONON : 0m53.85s CPU 2m 9.76s WALL This run was terminated on: 10:14:12 19Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example14/reference/al.dyn80000644000175000017500000001167212341332531017117 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.750000000 0.000000000 ) 1 1 0.10243602 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09643708 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385509 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.750000000 1.000000000 ) 1 1 0.17385509 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09643708 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243602 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.750000000 0.000000000 ) 1 1 0.10243602 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09643708 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385509 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.750000000 ) 1 1 0.10243602 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.17385509 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09643708 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 -0.750000000 ) 1 1 0.10243602 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643708 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 1.000000000 0.000000000 ) 1 1 0.09643708 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10243602 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.17385509 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.000000000 -1.000000000 ) 1 1 0.09643708 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.17385509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10243602 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.000000000 -1.000000000 ) 1 1 0.09643708 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.17385509 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10243602 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.750000000 ) 1 1 0.17385509 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10243602 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09643708 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.750000000 ) 1 1 0.17385509 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10243602 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09643708 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.750000000 1.000000000 ) 1 1 0.17385509 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09643708 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243602 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -1.000000000 0.000000000 ) 1 1 0.09643708 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10243602 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.17385509 0.00000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.750000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.514949 [THz] = 217.315320 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.714526 [THz] = 223.972481 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 ) freq ( 3) = 8.747475 [THz] = 291.784363 [cm-1] ( 0.000000 0.000000 -0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn170000644000175000017500000000440212341332531017170 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.09695314 0.00000000 0.05128649 0.00000000 0.05128649 0.00000000 0.05128649 0.00000000 0.09695314 0.00000000 0.05128649 0.00000000 0.05128649 0.00000000 0.05128649 0.00000000 0.09695314 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 -0.500000000 ) 1 1 0.09695314 0.00000000 -0.05128649 0.00000000 -0.05128649 0.00000000 -0.05128649 0.00000000 0.09695314 0.00000000 0.05128649 0.00000000 -0.05128649 0.00000000 0.05128649 0.00000000 0.09695314 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.09695314 0.00000000 -0.05128649 0.00000000 0.05128649 0.00000000 -0.05128649 0.00000000 0.09695314 0.00000000 -0.05128649 0.00000000 0.05128649 0.00000000 -0.05128649 0.00000000 0.09695314 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.500000000 ) 1 1 0.09695314 0.00000000 0.05128649 0.00000000 -0.05128649 0.00000000 0.05128649 0.00000000 0.09695314 0.00000000 -0.05128649 0.00000000 -0.05128649 0.00000000 -0.05128649 0.00000000 0.09695314 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.483205 [THz] = 149.543606 [cm-1] ( 0.334343 0.000000 0.477934 0.000000 -0.812277 0.000000 ) freq ( 2) = 4.483205 [THz] = 149.543606 [cm-1] ( 0.744904 0.000000 -0.662001 0.000000 -0.082903 0.000000 ) freq ( 3) = 9.371064 [THz] = 312.585038 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.freq0000644000175000017500000002654512341332531017177 0ustar mbamba &plot nbnd= 3, nks= 161 / 0.000000 0.000000 0.000000 0.0000 0.0000 0.0000 0.025000 0.000000 0.000000 6.3976 6.3976 13.1039 0.050000 0.000000 0.000000 12.8303 12.8303 26.1678 0.075000 0.000000 0.000000 19.3310 19.3310 39.1525 0.100000 0.000000 0.000000 25.9288 25.9288 52.0209 0.125000 0.000000 0.000000 32.6472 32.6472 64.7380 0.150000 0.000000 0.000000 39.5029 39.5029 77.2727 0.175000 0.000000 0.000000 46.5049 46.5049 89.5976 0.200000 0.000000 0.000000 53.6541 53.6541 101.6896 0.225000 0.000000 0.000000 60.9431 60.9431 113.5307 0.250000 0.000000 0.000000 68.3567 68.3567 125.1073 0.275000 0.000000 0.000000 75.8728 75.8728 136.4111 0.300000 0.000000 0.000000 83.4622 83.4622 147.4381 0.325000 0.000000 0.000000 91.0909 91.0909 158.1883 0.350000 0.000000 0.000000 98.7202 98.7202 168.6655 0.375000 0.000000 0.000000 106.3084 106.3084 178.8758 0.400000 0.000000 0.000000 113.8115 113.8115 188.8274 0.425000 0.000000 0.000000 121.1851 121.1851 198.5292 0.450000 0.000000 0.000000 128.3849 128.3849 207.9897 0.475000 0.000000 0.000000 135.3681 135.3681 217.2163 0.500000 0.000000 0.000000 142.0941 142.0941 226.2142 0.525000 0.000000 0.000000 148.5260 148.5260 234.9851 0.550000 0.000000 0.000000 154.6308 154.6308 243.5273 0.575000 0.000000 0.000000 160.3804 160.3804 251.8343 0.600000 0.000000 0.000000 165.7521 165.7521 259.8951 0.625000 0.000000 0.000000 170.7289 170.7289 267.6939 0.650000 0.000000 0.000000 175.2996 175.2996 275.2100 0.675000 0.000000 0.000000 179.4594 179.4594 282.4185 0.700000 0.000000 0.000000 183.2090 183.2090 289.2906 0.725000 0.000000 0.000000 186.5548 186.5548 295.7942 0.750000 0.000000 0.000000 189.5081 189.5081 301.8950 0.775000 0.000000 0.000000 192.0846 192.0846 307.5572 0.800000 0.000000 0.000000 194.3036 194.3036 312.7447 0.825000 0.000000 0.000000 196.1865 196.1865 317.4217 0.850000 0.000000 0.000000 197.7564 197.7564 321.5540 0.875000 0.000000 0.000000 199.0363 199.0363 325.1099 0.900000 0.000000 0.000000 200.0484 200.0484 328.0610 0.925000 0.000000 0.000000 200.8126 200.8126 330.3828 0.950000 0.000000 0.000000 201.3457 201.3457 332.0558 0.975000 0.000000 0.000000 201.6603 201.6603 333.0654 1.000000 0.000000 0.000000 201.7643 201.7643 333.4029 1.000000 0.025000 0.000000 201.8636 202.0339 333.0955 1.000000 0.050000 0.000000 202.1589 202.8347 332.1787 1.000000 0.075000 0.000000 202.6417 204.1423 330.6689 1.000000 0.100000 0.000000 203.2984 205.9187 328.5929 1.000000 0.125000 0.000000 204.1109 208.1146 325.9870 1.000000 0.150000 0.000000 205.0567 210.6735 322.8964 1.000000 0.175000 0.000000 206.1104 213.5353 319.3739 1.000000 0.200000 0.000000 207.2442 216.6403 315.4780 1.000000 0.225000 0.000000 208.4285 219.9322 311.2715 1.000000 0.250000 0.000000 209.6335 223.3614 306.8198 1.000000 0.275000 0.000000 210.8292 226.8866 302.1882 1.000000 0.300000 0.000000 211.9866 230.4764 297.4405 1.000000 0.325000 0.000000 213.0785 234.1100 292.6364 1.000000 0.350000 0.000000 214.0795 237.7767 287.8298 1.000000 0.375000 0.000000 214.9668 241.4754 283.0671 1.000000 0.400000 0.000000 215.7207 245.2134 278.3857 1.000000 0.425000 0.000000 216.3246 249.0039 273.8131 1.000000 0.450000 0.000000 216.7654 252.8647 269.3666 1.000000 0.475000 0.000000 217.0337 256.8149 265.0538 1.000000 0.500000 0.000000 217.1238 260.8730 260.8730 1.000000 0.525000 0.000000 217.0337 256.8149 265.0538 1.000000 0.550000 0.000000 216.7654 252.8647 269.3666 1.000000 0.575000 0.000000 216.3246 249.0039 273.8131 1.000000 0.600000 0.000000 215.7207 245.2134 278.3857 1.000000 0.625000 0.000000 214.9668 241.4754 283.0671 1.000000 0.650000 0.000000 214.0795 237.7767 287.8298 1.000000 0.675000 0.000000 213.0785 234.1100 292.6364 1.000000 0.700000 0.000000 211.9866 230.4764 297.4405 1.000000 0.725000 0.000000 210.8292 226.8866 302.1882 1.000000 0.750000 0.000000 209.6335 223.3614 306.8198 1.000000 0.775000 0.000000 208.4285 219.9322 311.2715 1.000000 0.800000 0.000000 207.2442 216.6403 315.4780 1.000000 0.825000 0.000000 206.1104 213.5353 319.3739 1.000000 0.850000 0.000000 205.0567 210.6735 322.8964 1.000000 0.875000 0.000000 204.1109 208.1146 325.9870 1.000000 0.900000 0.000000 203.2984 205.9187 328.5929 1.000000 0.925000 0.000000 202.6417 204.1423 330.6689 1.000000 0.950000 0.000000 202.1589 202.8347 332.1787 1.000000 0.975000 0.000000 201.8636 202.0339 333.0955 1.000000 1.000000 0.000000 201.7643 201.7643 333.4029 0.975000 0.975000 0.000000 201.5110 202.7532 332.7889 0.950000 0.950000 0.000000 200.7626 205.6579 330.9670 0.925000 0.925000 0.000000 199.5526 210.3020 327.9971 0.900000 0.900000 0.000000 197.9349 216.4196 323.9757 0.875000 0.875000 0.000000 195.9798 223.6879 319.0310 0.850000 0.850000 0.000000 193.7700 231.7595 313.3163 0.825000 0.825000 0.000000 191.3942 240.2868 307.0011 0.800000 0.800000 0.000000 188.9409 248.9398 300.2613 0.775000 0.775000 0.000000 186.4912 257.4159 293.2677 0.750000 0.750000 0.000000 184.1118 265.4446 286.1747 0.725000 0.725000 0.000000 181.8492 272.7893 279.1090 0.700000 0.700000 0.000000 179.7247 272.1602 279.2465 0.675000 0.675000 0.000000 177.7324 265.3744 284.6449 0.650000 0.650000 0.000000 175.8390 258.7512 288.8437 0.625000 0.625000 0.000000 173.9870 252.2459 291.7308 0.600000 0.600000 0.000000 172.0988 245.7748 293.2219 0.575000 0.575000 0.000000 170.0834 239.2256 293.2581 0.550000 0.550000 0.000000 167.8431 232.4687 291.8054 0.525000 0.525000 0.000000 165.2801 225.3703 288.8527 0.500000 0.500000 0.000000 162.3034 217.8050 284.4103 0.475000 0.475000 0.000000 158.8331 209.6660 278.5087 0.450000 0.450000 0.000000 154.8046 200.8744 271.1962 0.425000 0.425000 0.000000 150.1710 191.3841 262.5371 0.400000 0.400000 0.000000 144.9039 181.1857 252.6095 0.375000 0.375000 0.000000 138.9939 170.3068 241.5032 0.350000 0.350000 0.000000 132.4491 158.8106 229.3165 0.325000 0.325000 0.000000 125.2940 146.7919 216.1541 0.300000 0.300000 0.000000 117.5662 134.3729 202.1240 0.275000 0.275000 0.000000 109.3143 121.6955 187.3352 0.250000 0.250000 0.000000 100.5946 108.9147 171.8943 0.225000 0.225000 0.000000 91.4678 96.1893 155.9040 0.200000 0.200000 0.000000 81.9961 83.6724 139.4601 0.175000 0.175000 0.000000 71.5018 72.2404 122.6502 0.150000 0.150000 0.000000 59.7892 62.2577 105.5522 0.125000 0.125000 0.000000 48.6103 52.0997 88.2337 0.100000 0.100000 0.000000 37.9959 41.8109 70.7515 0.075000 0.075000 0.000000 27.9255 31.4288 53.1526 0.050000 0.050000 0.000000 18.3250 20.9840 35.4748 0.025000 0.025000 0.000000 9.0706 10.5010 17.7488 0.000000 0.000000 0.000000 0.0000 0.0000 0.0000 0.012500 0.012500 0.012500 6.1493 6.1493 10.7072 0.025000 0.025000 0.025000 12.3073 12.3073 21.4251 0.037500 0.037500 0.037500 18.4814 18.4814 32.1639 0.050000 0.050000 0.050000 24.6774 24.6774 42.9316 0.062500 0.062500 0.062500 30.8983 30.8983 53.7341 0.075000 0.075000 0.075000 37.1436 37.1436 64.5739 0.087500 0.087500 0.087500 43.4091 43.4091 75.4503 0.100000 0.100000 0.100000 49.6862 49.6862 86.3581 0.112500 0.112500 0.112500 55.9624 55.9624 97.2883 0.125000 0.125000 0.125000 62.2206 62.2206 108.2274 0.137500 0.137500 0.137500 68.4403 68.4403 119.1580 0.150000 0.150000 0.150000 74.5974 74.5974 130.0587 0.162500 0.162500 0.162500 80.6650 80.6650 140.9046 0.175000 0.175000 0.175000 86.6142 86.6142 151.6676 0.187500 0.187500 0.187500 92.4145 92.4145 162.3175 0.200000 0.200000 0.200000 98.0351 98.0351 172.8217 0.212500 0.212500 0.212500 103.4454 103.4454 183.1467 0.225000 0.225000 0.225000 108.6158 108.6158 193.2583 0.237500 0.237500 0.237500 113.5189 113.5189 203.1221 0.250000 0.250000 0.250000 118.1298 118.1298 212.7046 0.262500 0.262500 0.262500 122.4270 122.4270 221.9733 0.275000 0.275000 0.275000 126.3931 126.3931 230.8974 0.287500 0.287500 0.287500 130.0152 130.0152 239.4480 0.300000 0.300000 0.300000 133.2855 133.2855 247.5991 0.312500 0.312500 0.312500 136.2015 136.2015 255.3268 0.325000 0.325000 0.325000 138.7661 138.7661 262.6106 0.337500 0.337500 0.337500 140.9876 140.9876 269.4327 0.350000 0.350000 0.350000 142.8800 142.8800 275.7782 0.362500 0.362500 0.362500 144.4619 144.4619 281.6352 0.375000 0.375000 0.375000 145.7567 145.7567 286.9945 0.387500 0.387500 0.387500 146.7914 146.7914 291.8492 0.400000 0.400000 0.400000 147.5962 147.5962 296.1949 0.412500 0.412500 0.412500 148.2030 148.2030 300.0287 0.425000 0.425000 0.425000 148.6443 148.6443 303.3493 0.437500 0.437500 0.437500 148.9525 148.9525 306.1567 0.450000 0.450000 0.450000 149.1574 149.1574 308.4514 0.462500 0.462500 0.462500 149.2862 149.2862 310.2344 0.475000 0.475000 0.475000 149.3611 149.3611 311.5070 0.487500 0.487500 0.487500 149.3991 149.3991 312.2701 0.500000 0.500000 0.500000 149.4106 149.4106 312.5244 PHonon/examples/example14/reference/gnuplot.tmp0000644000175000017500000000124512341332531020124 0ustar mbambaset encoding iso_8859_15 set terminal postscript enhanced solid color "Helvetica" 20 set output "al.dispersions.ps" # set key off set xrange [0:4.280239] dim=450 set yrange [0:dim] set arrow from 1,0. to 1,dim nohead lw 2 set arrow from 2,0. to 2,dim nohead lw 2 set arrow from 1.5,0. to 1.5,dim nohead lw 2 set arrow from 3.4142,0. to 3.4142,dim nohead lw 2 set ylabel "frequency (cm^{-1})" unset xtics lpos=-15 set label "{/Symbol G}" at -0.05,lpos set label "X" at 0.95,lpos set label "W" at 1.45,lpos set label "X" at 1.95,lpos set label "{/Symbol G}" at 3.37,lpos set label "L" at 4.1897,lpos plot "freq.disp.plot" u 1:2 w l lw 3 replot "freq.plot" u 1:2 w p pt 56 PHonon/examples/example14/reference/matdyn.out0000644000175000017500000000231412341332531017735 0ustar mbamba Program MATDYN v.5.0.2 (svn rev. 9988M) starts on 19Feb2013 at 10:12: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Message from routine matdyn: Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent! A direction for q was not specified:TO-LO splitting will be absent Message from routine matdyn: Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent! A direction for q was not specified:TO-LO splitting will be absent MATDYN : 0.02s CPU 0.02s WALL This run was terminated on: 10:12: 2 19Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example14/reference/al.dyn60000644000175000017500000001167212341332531017115 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.250000000 0.000000000 ) 1 1 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 -0.250000000 0.000000000 ) 1 1 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.000000000 0.250000000 ) 1 1 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.000000000 -0.250000000 ) 1 1 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 1.000000000 0.000000000 ) 1 1 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.000000000 -1.000000000 ) 1 1 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.000000000 -1.000000000 ) 1 1 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.250000000 ) 1 1 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.250000000 ) 1 1 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.250000000 1.000000000 ) 1 1 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.250000000 1.000000000 ) 1 1 0.10243598 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -1.000000000 0.000000000 ) 1 1 0.09643772 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17385643 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10243598 0.00000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.514971 [THz] = 217.316034 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.714525 [THz] = 223.972430 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.747509 [THz] = 291.785487 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn10000644000175000017500000000237512341332531020046 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00007772 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007772 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007772 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.184949 [THz] = 6.169245 [cm-1] ( 0.623742 0.000000 0.764637 0.000000 -0.162103 0.000000 ) freq ( 2) = 0.184949 [THz] = 6.169245 [cm-1] ( -0.585672 0.000000 0.594547 0.000000 0.550911 0.000000 ) freq ( 3) = 0.184949 [THz] = 6.169245 [cm-1] ( 0.517624 0.000000 -0.248687 0.000000 0.818670 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/freq.plot0000644000175000017500000000205712341332531017551 0ustar mbamba 0.0000 6.1692 0.2500 78.7750 0.5000 142.2263 0.7500 181.9411 1.0000 201.8598 1.2500 217.3160 1.5000 217.2121 1.7500 217.3153 2.0000 201.8597 2.3536 194.7032 2.7071 162.4207 3.0607 101.5349 3.4142 6.1005 3.6307 64.5669 3.8472 118.2939 4.0637 146.1825 4.2802 149.5436 4.2802 149.5436 4.0637 146.1825 3.8472 118.2939 3.6307 64.5669 3.4142 6.1005 3.0607 112.3709 2.7071 217.8922 2.3536 264.2894 2.0000 201.8597 1.7500 223.9725 1.5000 261.0257 1.2500 223.9724 1.0000 201.8598 0.7500 181.9411 0.5000 142.2263 0.2500 78.7750 0.0000 6.1692 0.0000 6.1692 0.2500 137.7369 0.5000 226.2898 0.7500 277.8788 1.0000 333.4590 1.2500 291.7855 1.5000 261.0257 1.7500 291.7844 2.0000 333.4599 2.3536 303.7150 2.7071 284.4764 3.0607 181.9346 3.4142 6.1005 3.6307 117.9941 3.8472 212.8054 4.0637 287.9933 4.2802 312.5850 PHonon/examples/example14/reference/al.dyn.freq0000644000175000017500000000234512341332531017760 0ustar mbamba &plot nbnd= 3, nks= 17 / 0.000000 0.000000 0.000000 6.1692 6.1692 6.1692 0.250000 0.000000 0.000000 78.7750 78.7750 137.7369 0.500000 0.000000 0.000000 142.2263 142.2263 226.2898 0.750000 0.000000 0.000000 181.9411 181.9411 277.8788 1.000000 0.000000 0.000000 201.8598 201.8598 333.4590 1.000000 0.250000 0.000000 217.3160 223.9724 291.7855 1.000000 0.500000 0.000000 217.2121 261.0257 261.0257 1.000000 0.750000 0.000000 217.3153 223.9725 291.7844 1.000000 1.000000 0.000000 201.8597 201.8597 333.4599 0.750000 0.750000 0.000000 194.7032 264.2894 303.7150 0.500000 0.500000 0.000000 162.4207 217.8922 284.4764 0.250000 0.250000 0.000000 101.5349 112.3709 181.9346 0.000000 0.000000 0.000000 6.1005 6.1005 6.1005 0.125000 0.125000 0.125000 64.5669 64.5669 117.9941 0.250000 0.250000 0.250000 118.2939 118.2939 212.8054 0.375000 0.375000 0.375000 146.1825 146.1825 287.9933 0.500000 0.500000 0.500000 149.5436 149.5436 312.5850 PHonon/examples/example14/reference/al.dyn160000644000175000017500000000713612341332531017176 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 0.375000000 ) 1 1 0.08554690 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 -0.375000000 ) 1 1 0.08554690 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.375000000 -0.375000000 ) 1 1 0.08554690 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 -0.375000000 0.375000000 ) 1 1 0.08554690 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 0.375000000 0.375000000 ) 1 1 0.08554690 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 -0.375000000 ) 1 1 0.08554690 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.375000000 -0.375000000 0.375000000 ) 1 1 0.08554690 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.375000000 0.375000000 -0.375000000 ) 1 1 0.08554690 0.00000000 0.04190994 0.00000000 -0.04190994 0.00000000 0.04190994 0.00000000 0.08554690 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 -0.04190994 0.00000000 0.08554690 0.00000000 Diagonalizing the dynamical matrix q = ( 0.375000000 0.375000000 0.375000000 ) ************************************************************************** freq ( 1) = 4.382443 [THz] = 146.182549 [cm-1] ( -0.621524 0.000000 -0.147801 0.000000 0.769326 0.000000 ) freq ( 2) = 4.382443 [THz] = 146.182549 [cm-1] ( 0.529504 0.000000 -0.803008 0.000000 0.273504 0.000000 ) freq ( 3) = 8.633823 [THz] = 287.993328 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.scf.out0000644000175000017500000003406412341332531017616 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9988M) starts on 19Feb2013 at 10:10:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 434 434 90 Max 61 61 22 435 435 91 Sum 121 121 43 869 869 181 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 57, 6) NL pseudopotentials 0.00 Mb ( 57, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 57, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.22 Mb ( 1800, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.5 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.5 total cpu time spent up to now is 0.2 secs total energy = -4.18660198 Ry Harris-Foulkes estimate = -4.18738523 Ry estimated scf accuracy < 0.00591649 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -4.18659733 Ry Harris-Foulkes estimate = -4.18662581 Ry estimated scf accuracy < 0.00046226 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.6 total cpu time spent up to now is 0.3 secs total energy = -4.18660010 Ry Harris-Foulkes estimate = -4.18660002 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 1.7 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1795 22.5563 22.5563 22.5563 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2677 24.1718 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4190 11.7924 19.3974 19.3974 22.9600 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5960 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8468 20.1252 22.7026 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8911 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4448 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9984 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1399 7.5224 12.0333 15.5079 17.2172 24.6970 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9032 16.3668 18.2371 26.3747 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 25.7823 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6646 10.5468 14.4191 15.7418 20.0604 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6549 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8825 8.4270 12.9756 15.1044 21.3119 23.4588 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5828 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5663 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5099 13.1697 21.6040 24.9646 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3728 9.6366 24.4642 24.8672 the Fermi energy is 8.1818 ev ! total energy = -4.18660012 Ry Harris-Foulkes estimate = -4.18660012 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93990528 Ry hartree contribution = 0.01009310 Ry xc contribution = -1.63485441 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00009044 Ry convergence has been achieved in 4 iterations Writing output data file al.save init_run : 0.03s CPU 0.05s WALL ( 1 calls) electrons : 0.18s CPU 0.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.15s CPU 0.20s WALL ( 5 calls) sum_band : 0.03s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 319 calls) cegterg : 0.14s CPU 0.20s WALL ( 145 calls) Called by *egterg: h_psi : 0.09s CPU 0.15s WALL ( 465 calls) g_psi : 0.00s CPU 0.00s WALL ( 291 calls) cdiaghg : 0.05s CPU 0.04s WALL ( 407 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 465 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 465 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.10s CPU 0.15s WALL ( 5500 calls) davcio : 0.00s CPU 0.00s WALL ( 464 calls) Parallel routines fft_scatter : 0.02s CPU 0.04s WALL ( 5521 calls) PWSCF : 0.31s CPU 1.13s WALL This run was terminated on: 10:10:58 19Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example14/reference/al.ph.disp.out0000644000175000017500000022247412341332531020414 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9988M) starts on 19Feb2013 at 10:10:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 21 434 434 90 Max 61 61 22 435 435 91 Sum 121 121 43 869 869 181 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.27s CPU 0.63s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 8.2718E-25 -3.7616E-37 Pert. # 2: Fermi energy shift (Ry) = -6.4796E-24 3.4481E-37 Pert. # 3: Fermi energy shift (Ry) = -5.2388E-24 5.6424E-37 iter # 1 total cpu time : 0.8 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-08 Pert. # 1: Fermi energy shift (Ry) = 4.4116E-24 -9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = 9.6504E-25 6.7346E-40 Pert. # 3: Fermi energy shift (Ry) = 4.2738E-24 -3.6734E-40 iter # 2 total cpu time : 1.2 secs av.it.: 5.8 thresh= 1.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.308E-09 Pert. # 1: Fermi energy shift (Ry) = 6.8932E-24 -1.6224E-39 Pert. # 2: Fermi energy shift (Ry) = -1.2546E-23 1.1020E-39 Pert. # 3: Fermi energy shift (Ry) = 1.3786E-25 -4.2857E-40 iter # 3 total cpu time : 1.4 secs av.it.: 5.4 thresh= 3.617E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.644E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.184949 [THz] = 6.169245 [cm-1] freq ( 2) = 0.184949 [THz] = 6.169245 [cm-1] freq ( 3) = 0.184949 [THz] = 6.169245 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 66, 6) NL pseudopotentials 0.00 Mb ( 66, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 66, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 5.2 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 14.0 total cpu time spent up to now is 4.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.79s CPU 6.78s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.964E-02 iter # 2 total cpu time : 7.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.969E-01 iter # 3 total cpu time : 7.4 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.904E-07 iter # 4 total cpu time : 7.6 secs av.it.: 5.7 thresh= 6.248E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.728E-09 iter # 5 total cpu time : 7.8 secs av.it.: 5.7 thresh= 4.157E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.371E-10 iter # 6 total cpu time : 8.0 secs av.it.: 5.5 thresh= 1.540E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.398E-09 iter # 7 total cpu time : 8.2 secs av.it.: 3.5 thresh= 7.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.161E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.6 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-08 iter # 2 total cpu time : 9.0 secs av.it.: 6.2 thresh= 1.809E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.052E-09 iter # 3 total cpu time : 9.4 secs av.it.: 5.8 thresh= 5.524E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.974E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 3.546269 [THz] = 118.290797 [cm-1] freq ( 2) = 3.546269 [THz] = 118.290797 [cm-1] freq ( 3) = 6.379406 [THz] = 212.794092 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 118.3 [cm-1] --> E L_3 freq ( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 58, 6) NL pseudopotentials 0.00 Mb ( 58, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 58, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 5.1 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.7 total cpu time spent up to now is 7.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.45s CPU 12.35s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.5 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-04 iter # 2 total cpu time : 12.6 secs av.it.: 5.6 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.931E-04 iter # 3 total cpu time : 12.7 secs av.it.: 5.1 thresh= 1.712E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.138E-09 iter # 4 total cpu time : 12.9 secs av.it.: 5.6 thresh= 7.835E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.988E-10 iter # 5 total cpu time : 13.0 secs av.it.: 5.0 thresh= 1.729E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.818E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 13.3 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.598E-08 iter # 2 total cpu time : 13.5 secs av.it.: 6.0 thresh= 1.897E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.148E-09 iter # 3 total cpu time : 13.7 secs av.it.: 5.6 thresh= 5.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.778E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.483033 [THz] = 149.537889 [cm-1] freq ( 2) = 4.483033 [THz] = 149.537889 [cm-1] freq ( 3) = 9.371070 [THz] = 312.585248 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: freq ( 1 - 2) = 149.5 [cm-1] --> E_u L_3' freq ( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 27 434 434 129 Max 61 61 28 435 435 130 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 62, 6) NL pseudopotentials 0.00 Mb ( 62, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 62, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 7.8 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.4 total cpu time spent up to now is 12.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 7.98s CPU 18.55s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 18.7 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.781E-03 iter # 2 total cpu time : 18.9 secs av.it.: 4.6 thresh= 8.821E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.718E-01 iter # 3 total cpu time : 19.0 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.015E-08 iter # 4 total cpu time : 19.2 secs av.it.: 5.8 thresh= 2.239E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-09 iter # 5 total cpu time : 19.4 secs av.it.: 5.0 thresh= 3.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.211E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 19.7 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.891E-08 iter # 2 total cpu time : 20.1 secs av.it.: 6.3 thresh= 2.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.107E-09 iter # 3 total cpu time : 20.5 secs av.it.: 5.7 thresh= 5.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.750E-10 iter # 4 total cpu time : 20.8 secs av.it.: 5.5 thresh= 1.323E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.263887 [THz] = 142.227976 [cm-1] freq ( 2) = 4.263887 [THz] = 142.227976 [cm-1] freq ( 3) = 6.784252 [THz] = 226.298294 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: freq ( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 freq ( 3 - 3) = 226.3 [cm-1] --> A_1 G_1 D_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 168 Max 61 61 31 435 435 171 Sum 121 121 61 869 869 339 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 61, 6) NL pseudopotentials 0.00 Mb ( 61, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 61, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 12.5 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 24.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 14.27s CPU 34.15s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 34.6 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.596E-04 iter # 2 total cpu time : 35.1 secs av.it.: 5.5 thresh= 1.263E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-04 iter # 3 total cpu time : 35.5 secs av.it.: 4.8 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-07 iter # 4 total cpu time : 36.0 secs av.it.: 5.9 thresh= 3.288E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.484E-09 iter # 5 total cpu time : 36.4 secs av.it.: 5.7 thresh= 4.984E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.457E-10 iter # 6 total cpu time : 36.9 secs av.it.: 5.7 thresh= 1.207E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.275E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 37.4 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.276E-05 iter # 2 total cpu time : 37.9 secs av.it.: 5.8 thresh= 5.724E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-05 iter # 3 total cpu time : 38.4 secs av.it.: 5.1 thresh= 6.093E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.528E-07 iter # 4 total cpu time : 38.8 secs av.it.: 5.6 thresh= 6.729E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.913E-09 iter # 5 total cpu time : 39.3 secs av.it.: 5.7 thresh= 4.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.213E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 39.8 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.858E-07 iter # 2 total cpu time : 40.4 secs av.it.: 5.7 thresh= 6.970E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-08 iter # 3 total cpu time : 40.8 secs av.it.: 4.9 thresh= 1.105E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.253E-10 iter # 4 total cpu time : 41.2 secs av.it.: 4.9 thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.203E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 -0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.750000000 0.250000000 0.750000000 9 -0.750000000 0.250000000 0.750000000 10 0.750000000 0.250000000 -0.750000000 11 -0.750000000 0.750000000 0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 0.750000000 0.750000000 -0.250000000 16 0.750000000 -0.750000000 0.250000000 17 -0.750000000 -0.750000000 -0.250000000 18 0.250000000 -0.750000000 0.750000000 19 -0.750000000 -0.750000000 0.250000000 20 0.250000000 0.750000000 0.750000000 21 -0.250000000 -0.750000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 5.408101 [THz] = 180.394846 [cm-1] freq ( 2) = 6.807154 [THz] = 227.062200 [cm-1] freq ( 3) = 8.776492 [THz] = 292.752265 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 180.4 [cm-1] --> A'' freq ( 2 - 2) = 227.1 [cm-1] --> A' freq ( 3 - 3) = 292.8 [cm-1] --> A' Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 153 Max 61 61 31 435 435 154 Sum 121 121 61 869 869 307 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 57, 6) NL pseudopotentials 0.00 Mb ( 57, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 57, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 25.6 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 32.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 21.19s CPU 48.27s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 48.5 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.687E-04 iter # 2 total cpu time : 48.8 secs av.it.: 5.0 thresh= 2.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.937E-03 iter # 3 total cpu time : 49.0 secs av.it.: 4.2 thresh= 4.401E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.013E-08 iter # 4 total cpu time : 49.3 secs av.it.: 6.1 thresh= 2.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.441E-09 iter # 5 total cpu time : 49.6 secs av.it.: 5.4 thresh= 3.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.565E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 49.9 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.047E-06 iter # 2 total cpu time : 50.2 secs av.it.: 5.5 thresh= 2.247E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-07 iter # 3 total cpu time : 50.5 secs av.it.: 5.5 thresh= 5.859E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-09 iter # 4 total cpu time : 50.7 secs av.it.: 5.3 thresh= 5.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.031E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 51.0 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-07 iter # 2 total cpu time : 51.3 secs av.it.: 5.5 thresh= 4.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-08 iter # 3 total cpu time : 51.6 secs av.it.: 5.1 thresh= 1.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-10 iter # 4 total cpu time : 51.8 secs av.it.: 5.3 thresh= 1.375E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.298E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 -0.500000000 -0.500000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 -0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.869248 [THz] = 162.420621 [cm-1] freq ( 2) = 6.532248 [THz] = 217.892329 [cm-1] freq ( 3) = 8.528413 [THz] = 284.477246 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 162.4 [cm-1] --> B_2 D_4 S_4 freq ( 2 - 2) = 217.9 [cm-1] --> B_1 D_3 S_3 freq ( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 32.5 secs per-process dynamical memory: 8.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.3 total cpu time spent up to now is 34.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 24.16s CPU 54.46s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 54.6 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.006E-05 iter # 2 total cpu time : 54.7 secs av.it.: 5.2 thresh= 7.750E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.269E-05 iter # 3 total cpu time : 54.8 secs av.it.: 4.9 thresh= 4.764E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-09 iter # 4 total cpu time : 54.9 secs av.it.: 5.3 thresh= 6.682E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 55.2 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.799E-07 iter # 2 total cpu time : 55.4 secs av.it.: 6.1 thresh= 5.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.987E-09 iter # 3 total cpu time : 55.6 secs av.it.: 5.7 thresh= 6.314E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-10 iter # 4 total cpu time : 55.8 secs av.it.: 5.5 thresh= 1.927E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.291E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.051567 [THz] = 201.858557 [cm-1] freq ( 2) = 6.051567 [THz] = 201.858557 [cm-1] freq ( 3) = 9.996880 [THz] = 333.460010 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 60 30 434 434 165 Max 61 61 31 435 435 166 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 60, 6) NL pseudopotentials 0.00 Mb ( 60, 4) Each V/rho on FFT grid 0.03 Mb ( 1800) Each G-vector array 0.00 Mb ( 435) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 60, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /u/cm/dalcorso/tmp/_ph0/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 34.9 secs per-process dynamical memory: 8.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.2 total cpu time spent up to now is 38.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 435 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0m26.46s CPU 1m 0.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 60.2 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.154E-06 iter # 2 total cpu time : 60.4 secs av.it.: 5.7 thresh= 2.856E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-06 iter # 3 total cpu time : 60.5 secs av.it.: 5.6 thresh= 1.092E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.327E-09 iter # 4 total cpu time : 60.7 secs av.it.: 5.5 thresh= 5.768E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.705E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 61.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.596E-06 iter # 2 total cpu time : 61.4 secs av.it.: 6.2 thresh= 2.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.958E-07 iter # 3 total cpu time : 61.7 secs av.it.: 6.0 thresh= 9.465E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.912E-10 iter # 4 total cpu time : 62.0 secs av.it.: 5.9 thresh= 2.985E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.289E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 0.500000000 3 0.000000000 -1.000000000 -0.500000000 4 0.500000000 1.000000000 0.000000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.511835 [THz] = 217.211442 [cm-1] freq ( 2) = 7.822962 [THz] = 260.945930 [cm-1] freq ( 3) = 7.822962 [THz] = 260.945930 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 freq ( 2 - 3) = 260.9 [cm-1] --> E X_5 W_3 init_run : 0.09s CPU 0.20s WALL ( 7 calls) electrons : 13.33s CPU 35.85s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.01s CPU 0.02s WALL ( 7 calls) Called by electrons: c_bands : 13.24s CPU 35.77s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.45s WALL ( 16193 calls) cegterg : 11.62s CPU 13.78s WALL ( 1851 calls) Called by *egterg: h_psi : 9.05s CPU 10.74s WALL ( 27465 calls) g_psi : 0.04s CPU 0.11s WALL ( 23848 calls) cdiaghg : 2.80s CPU 3.23s WALL ( 25614 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.27s WALL ( 96699 calls) General routines calbec : 0.57s CPU 0.87s WALL ( 186026 calls) fft : 0.01s CPU 0.02s WALL ( 344 calls) ffts : 0.08s CPU 0.10s WALL ( 2839 calls) fftw : 15.49s CPU 18.80s WALL ( 579714 calls) davcio : 0.14s CPU 0.40s WALL ( 61736 calls) Parallel routines fft_scatter : 3.38s CPU 4.99s WALL ( 582897 calls) PHONON : 0m27.52s CPU 1m 2.17s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.20s WALL ( 8 calls) phq_init : 0.20s CPU 0.48s WALL ( 8 calls) phq_init : 0.20s CPU 0.48s WALL ( 8 calls) init_vloc : 0.01s CPU 0.01s WALL ( 8 calls) init_us_1 : 0.04s CPU 0.04s WALL ( 8 calls) DYNAMICAL MATRIX: dynmat0 : 0.08s CPU 0.22s WALL ( 8 calls) phqscf : 11.17s CPU 21.44s WALL ( 8 calls) dynmatrix : 0.01s CPU 0.11s WALL ( 8 calls) phqscf : 11.17s CPU 21.44s WALL ( 8 calls) solve_linter : 10.99s CPU 20.60s WALL ( 17 calls) drhodv : 0.15s CPU 0.20s WALL ( 17 calls) dynmat0 : 0.08s CPU 0.22s WALL ( 8 calls) dynmat_us : 0.07s CPU 0.09s WALL ( 8 calls) d2ionq : 0.00s CPU 0.00s WALL ( 8 calls) dynmat_us : 0.07s CPU 0.09s WALL ( 8 calls) phqscf : 11.17s CPU 21.44s WALL ( 8 calls) solve_linter : 10.99s CPU 20.60s WALL ( 17 calls) solve_linter : 10.99s CPU 20.60s WALL ( 17 calls) dvqpsi_us : 0.96s CPU 1.26s WALL ( 2736 calls) ortho : 0.13s CPU 0.19s WALL ( 12040 calls) cgsolve : 7.13s CPU 10.53s WALL ( 12040 calls) incdrhoscf : 1.07s CPU 1.60s WALL ( 12040 calls) vpsifft : 0.88s CPU 1.21s WALL ( 9304 calls) dv_of_drho : 0.01s CPU 0.02s WALL ( 98 calls) mix_pot : 0.05s CPU 2.04s WALL ( 74 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.17s CPU 0.17s WALL ( 74 calls) dvqpsi_us : 0.96s CPU 1.26s WALL ( 2736 calls) dvqpsi_us_on : 0.06s CPU 0.07s WALL ( 2736 calls) cgsolve : 7.13s CPU 10.53s WALL ( 12040 calls) ch_psi : 6.76s CPU 10.00s WALL ( 69234 calls) ch_psi : 6.76s CPU 10.00s WALL ( 69234 calls) h_psiq : 6.26s CPU 8.99s WALL ( 69234 calls) last : 0.42s CPU 0.75s WALL ( 69234 calls) h_psiq : 6.26s CPU 8.99s WALL ( 69234 calls) firstfft : 2.63s CPU 3.67s WALL ( 118037 calls) secondfft : 2.81s CPU 3.71s WALL ( 118037 calls) add_vuspsi : 0.09s CPU 0.27s WALL ( 96699 calls) incdrhoscf : 1.07s CPU 1.60s WALL ( 12040 calls) General routines calbec : 0.57s CPU 0.87s WALL ( 186026 calls) fft : 0.01s CPU 0.02s WALL ( 344 calls) ffts : 0.08s CPU 0.10s WALL ( 2839 calls) fftw : 15.49s CPU 18.80s WALL ( 579714 calls) davcio : 0.14s CPU 0.40s WALL ( 61736 calls) write_rec : 0.08s CPU 3.37s WALL ( 91 calls) PHONON : 0m27.52s CPU 1m 2.17s WALL This run was terminated on: 10:12: 1 19Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example14/reference/al.disp.dyn40000644000175000017500000000566012341332531020051 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.04130793 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10457454 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.04130793 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10457454 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.10457454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130793 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.04130793 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10457454 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.04130793 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10457454 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.10457454 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04130793 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130793 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.263887 [THz] = 142.227976 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 4.263887 [THz] = 142.227976 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 6.784252 [THz] = 226.298294 [cm-1] ( 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn30000644000175000017500000000566012341332531017112 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.10456673 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.04130696 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04130696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10456673 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.10456673 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.04130696 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10456673 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.04130696 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10456673 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.04130696 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04130696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10456673 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 4.263837 [THz] = 142.226305 [cm-1] ( -0.000000 0.000000 -0.702608 0.000000 0.711577 0.000000 ) freq ( 2) = 4.263837 [THz] = 142.226305 [cm-1] ( 0.000000 0.000000 0.711577 0.000000 0.702608 0.000000 ) freq ( 3) = 6.783999 [THz] = 226.289843 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn20000644000175000017500000000566012341332531017111 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.000000000 0.000000000 ) 1 1 0.03874041 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.01267185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01267185 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.250000000 ) 1 1 0.01267185 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.01267185 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03874041 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.000000000 0.000000000 ) 1 1 0.03874041 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.01267185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01267185 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.250000000 0.000000000 ) 1 1 0.01267185 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03874041 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.01267185 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.250000000 0.000000000 ) 1 1 0.01267185 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03874041 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01267185 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.250000000 ) 1 1 0.01267185 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.01267185 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03874041 0.00000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.361615 [THz] = 78.774983 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 2.361615 [THz] = 78.774983 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 4.129249 [THz] = 137.736928 [cm-1] ( 1.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/q2r.out0000644000175000017500000001016612341332531017151 0ustar mbamba Program Q2R v.5.0.2 (svn rev. 9988M) starts on 19Feb2013 at 10:12: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 reading grid info from file al.disp.dyn0 reading force constants from file al.disp.dyn1 Dielectric Tensor not found nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file al.disp.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= -0.25000000 0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file al.disp.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= 0.50000000 0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file al.disp.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.00000000 0.00000000 -0.50000000 q= -0.50000000 0.00000000 0.00000000 reading force constants from file al.disp.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= -0.75000000 0.75000000 -0.25000000 q= 0.75000000 0.25000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 0.75000000 0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.75000000 -0.75000000 0.25000000 q= 0.25000000 0.75000000 0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= 0.75000000 0.75000000 0.25000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.75000000 -0.75000000 -0.25000000 reading force constants from file al.disp.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= 0.50000000 -0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 0.50000000 reading force constants from file al.disp.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= -1.00000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 reading force constants from file al.disp.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.50000000 1.00000000 0.00000000 q= -1.00000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.00s CPU 0.01s WALL This run was terminated on: 10:12: 2 19Feb2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example14/reference/al.dyn130000644000175000017500000000237512341332531017173 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00007600 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007600 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007600 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.182890 [THz] = 6.100542 [cm-1] ( 0.075537 0.000000 -0.324279 0.000000 0.942941 0.000000 ) freq ( 2) = 0.182890 [THz] = 6.100542 [cm-1] ( -0.720204 0.000000 0.636277 -0.000000 0.276510 -0.000000 ) freq ( 3) = 0.182890 [THz] = 6.100542 [cm-1] ( -0.689638 0.000000 -0.699997 0.000000 -0.185485 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn100000644000175000017500000001167212341332531017170 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.000000000 ) 1 1 0.11002308 0.00000000 0.03261087 0.00000000 -0.00000000 0.00000000 0.03261087 0.00000000 0.11002308 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.000000000 ) 1 1 0.11002308 0.00000000 0.03261087 0.00000000 -0.00000000 0.00000000 0.03261087 0.00000000 0.11002308 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.000000000 ) 1 1 0.11002308 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.11002308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.000000000 ) 1 1 0.11002308 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.11002308 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.750000000 -0.750000000 ) 1 1 0.18836309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 0.03261087 0.00000000 0.00000000 0.00000000 0.03261087 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.000000000 -0.750000000 ) 1 1 0.11002308 0.00000000 0.00000000 0.00000000 0.03261087 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 0.00000000 0.00000000 0.03261087 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.000000000 -0.750000000 ) 1 1 0.11002308 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 -0.00000000 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.000000000 0.750000000 ) 1 1 0.11002308 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.000000000 0.750000000 ) 1 1 0.11002308 0.00000000 0.00000000 0.00000000 0.03261087 0.00000000 0.00000000 0.00000000 0.18836309 0.00000000 0.00000000 0.00000000 0.03261087 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.750000000 0.750000000 ) 1 1 0.18836309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.750000000 -0.750000000 ) 1 1 0.18836309 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 -0.03261087 0.00000000 0.00000000 0.00000000 -0.03261087 0.00000000 0.11002308 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.750000000 0.750000000 ) 1 1 0.18836309 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11002308 0.00000000 0.03261087 0.00000000 0.00000000 0.00000000 0.03261087 0.00000000 0.11002308 0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.750000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.837054 [THz] = 194.703170 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.923197 [THz] = 264.289409 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.105146 [THz] = 303.714975 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn60000644000175000017500000001167212341332531020053 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.10956315 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000 -0.00000000 0.00000000 0.09694988 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.10956315 0.00000000 0.00000000 0.00000000 -0.05569331 0.00000000 -0.00000000 0.00000000 0.09694988 0.00000000 -0.00000000 0.00000000 -0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.10956315 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000 -0.00000000 0.00000000 0.09694988 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.10956315 0.00000000 0.00000000 0.00000000 -0.05569331 0.00000000 -0.00000000 0.00000000 0.09694988 0.00000000 -0.00000000 0.00000000 -0.05569331 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.09694988 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 -0.05569331 0.00000000 0.00000000 0.00000000 -0.05569331 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.10956315 0.00000000 -0.05569331 0.00000000 -0.00000000 0.00000000 -0.05569331 0.00000000 0.10956315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.09694988 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 0.05569331 0.00000000 -0.00000000 0.00000000 0.05569331 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.09694988 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 0.05569331 0.00000000 -0.00000000 0.00000000 0.05569331 0.00000000 0.10956315 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.10956315 0.00000000 0.05569331 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000 0.10956315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.10956315 0.00000000 -0.05569331 0.00000000 -0.00000000 0.00000000 -0.05569331 0.00000000 0.10956315 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.10956315 0.00000000 0.05569331 0.00000000 0.00000000 0.00000000 0.05569331 0.00000000 0.10956315 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09694988 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.09694988 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10956315 0.00000000 -0.05569331 0.00000000 0.00000000 0.00000000 -0.05569331 0.00000000 0.10956315 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.869248 [THz] = 162.420621 [cm-1] ( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 ) freq ( 2) = 6.532248 [THz] = 217.892329 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 -0.000000 0.000000 ) freq ( 3) = 8.528413 [THz] = 284.477246 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 0.707107 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn00000644000175000017500000000113212341332531020033 0ustar mbamba 4 4 4 8 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 -0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 PHonon/examples/example14/reference/al.dyn140000644000175000017500000000713612341332531017174 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.125000000 0.125000000 ) 1 1 0.01515217 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.125000000 -0.125000000 ) 1 1 0.01515217 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.125000000 -0.125000000 ) 1 1 0.01515217 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 -0.125000000 0.125000000 ) 1 1 0.01515217 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 0.125000000 0.125000000 ) 1 1 0.01515217 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.125000000 -0.125000000 ) 1 1 0.01515217 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.125000000 -0.125000000 0.125000000 ) 1 1 0.01515217 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.125000000 0.125000000 -0.125000000 ) 1 1 0.01515217 0.00000000 0.00663916 0.00000000 -0.00663916 0.00000000 0.00663916 0.00000000 0.01515217 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 -0.00663916 0.00000000 0.01515217 0.00000000 Diagonalizing the dynamical matrix q = ( 0.125000000 0.125000000 0.125000000 ) ************************************************************************** freq ( 1) = 1.935667 [THz] = 64.566901 [cm-1] ( 0.804838 0.000000 -0.521484 0.000000 -0.283354 0.000000 ) freq ( 2) = 1.935667 [THz] = 64.566901 [cm-1] ( 0.137485 0.000000 0.628268 0.000000 -0.765753 0.000000 ) freq ( 3) = 3.537375 [THz] = 117.994140 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn00000644000175000017500000000235312341332531017103 0ustar mbamba 0 0 0 17 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.250000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.750000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.100000000000000E+01 0.000000000000000E+00 0.000000000000000E+00 0.100000000000000E+01 0.250000000000000E+00 0.000000000000000E+00 0.100000000000000E+01 0.500000000000000E+00 0.000000000000000E+00 0.100000000000000E+01 0.750000000000000E+00 0.000000000000000E+00 0.100000000000000E+01 0.100000000000000E+01 0.000000000000000E+00 0.750000000000000E+00 0.750000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.250000000000000E+00 0.250000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.125000000000000E+00 0.125000000000000E+00 0.125000000000000E+00 0.250000000000000E+00 0.250000000000000E+00 0.250000000000000E+00 0.375000000000000E+00 0.375000000000000E+00 0.375000000000000E+00 0.500000000000000E+00 0.500000000000000E+00 0.500000000000000E+00 PHonon/examples/example14/reference/al.dyn70000644000175000017500000000566012341332531017116 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.500000000 0.000000000 ) 1 1 0.13913290 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09634546 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.13913290 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.13913290 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09634546 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.13913290 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.500000000 ) 1 1 0.13913290 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.13913290 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.09634546 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 -0.500000000 ) 1 1 0.13913290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13913290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09634546 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.09634546 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.13913290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13913290 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -1.000000000 ) 1 1 0.09634546 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.13913290 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13913290 0.00000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.511854 [THz] = 217.212059 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.825353 [THz] = 261.025671 [cm-1] ( -0.117625 0.000000 -0.000000 0.000000 0.993058 0.000000 ) freq ( 3) = 7.825353 [THz] = 261.025671 [cm-1] ( 0.993058 0.000000 0.000000 0.000000 0.117625 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/freq.disp.plot0000644000175000017500000002363712341332531020516 0ustar mbamba 0.0000 0.0000 0.0250 6.3976 0.0500 12.8303 0.0750 19.3310 0.1000 25.9288 0.1250 32.6472 0.1500 39.5029 0.1750 46.5049 0.2000 53.6541 0.2250 60.9431 0.2500 68.3567 0.2750 75.8728 0.3000 83.4622 0.3250 91.0909 0.3500 98.7202 0.3750 106.3084 0.4000 113.8115 0.4250 121.1851 0.4500 128.3849 0.4750 135.3681 0.5000 142.0941 0.5250 148.5260 0.5500 154.6308 0.5750 160.3804 0.6000 165.7521 0.6250 170.7289 0.6500 175.2996 0.6750 179.4594 0.7000 183.2090 0.7250 186.5548 0.7500 189.5081 0.7750 192.0846 0.8000 194.3036 0.8250 196.1865 0.8500 197.7564 0.8750 199.0363 0.9000 200.0484 0.9250 200.8126 0.9500 201.3457 0.9750 201.6603 1.0000 201.7643 1.0250 201.8636 1.0500 202.1589 1.0750 202.6417 1.1000 203.2984 1.1250 204.1109 1.1500 205.0567 1.1750 206.1104 1.2000 207.2442 1.2250 208.4285 1.2500 209.6335 1.2750 210.8292 1.3000 211.9866 1.3250 213.0785 1.3500 214.0795 1.3750 214.9668 1.4000 215.7207 1.4250 216.3246 1.4500 216.7654 1.4750 217.0337 1.5000 217.1238 1.5250 217.0337 1.5500 216.7654 1.5750 216.3246 1.6000 215.7207 1.6250 214.9668 1.6500 214.0795 1.6750 213.0785 1.7000 211.9866 1.7250 210.8292 1.7500 209.6335 1.7750 208.4285 1.8000 207.2442 1.8250 206.1104 1.8500 205.0567 1.8750 204.1109 1.9000 203.2984 1.9250 202.6417 1.9500 202.1589 1.9750 201.8636 2.0000 201.7643 2.0354 201.5110 2.0707 200.7626 2.1061 199.5526 2.1414 197.9349 2.1768 195.9798 2.2121 193.7700 2.2475 191.3942 2.2828 188.9409 2.3182 186.4912 2.3536 184.1118 2.3889 181.8492 2.4243 179.7247 2.4596 177.7324 2.4950 175.8390 2.5303 173.9870 2.5657 172.0988 2.6010 170.0834 2.6364 167.8431 2.6718 165.2801 2.7071 162.3034 2.7425 158.8331 2.7778 154.8046 2.8132 150.1710 2.8485 144.9039 2.8839 138.9939 2.9192 132.4491 2.9546 125.2940 2.9899 117.5662 3.0253 109.3143 3.0607 100.5946 3.0960 91.4678 3.1314 81.9961 3.1667 71.5018 3.2021 59.7892 3.2374 48.6103 3.2728 37.9959 3.3081 27.9255 3.3435 18.3250 3.3789 9.0706 3.4142 0.0000 3.4359 6.1493 3.4575 12.3073 3.4792 18.4814 3.5008 24.6774 3.5225 30.8983 3.5441 37.1436 3.5658 43.4091 3.5874 49.6862 3.6091 55.9624 3.6307 62.2206 3.6524 68.4403 3.6740 74.5974 3.6957 80.6650 3.7173 86.6142 3.7390 92.4145 3.7606 98.0351 3.7823 103.4454 3.8039 108.6158 3.8256 113.5189 3.8472 118.1298 3.8689 122.4270 3.8905 126.3931 3.9122 130.0152 3.9338 133.2855 3.9555 136.2015 3.9771 138.7661 3.9988 140.9876 4.0204 142.8800 4.0421 144.4619 4.0637 145.7567 4.0854 146.7914 4.1070 147.5962 4.1287 148.2030 4.1503 148.6443 4.1720 148.9525 4.1936 149.1574 4.2153 149.2862 4.2369 149.3611 4.2586 149.3991 4.2802 149.4106 4.2802 149.4106 4.2586 149.3991 4.2369 149.3611 4.2153 149.2862 4.1936 149.1574 4.1720 148.9525 4.1503 148.6443 4.1287 148.2030 4.1070 147.5962 4.0854 146.7914 4.0637 145.7567 4.0421 144.4619 4.0204 142.8800 3.9988 140.9876 3.9771 138.7661 3.9555 136.2015 3.9338 133.2855 3.9122 130.0152 3.8905 126.3931 3.8689 122.4270 3.8472 118.1298 3.8256 113.5189 3.8039 108.6158 3.7823 103.4454 3.7606 98.0351 3.7390 92.4145 3.7173 86.6142 3.6957 80.6650 3.6740 74.5974 3.6524 68.4403 3.6307 62.2206 3.6091 55.9624 3.5874 49.6862 3.5658 43.4091 3.5441 37.1436 3.5225 30.8983 3.5008 24.6774 3.4792 18.4814 3.4575 12.3073 3.4359 6.1493 3.4142 0.0000 3.3789 10.5010 3.3435 20.9840 3.3081 31.4288 3.2728 41.8109 3.2374 52.0997 3.2021 62.2577 3.1667 72.2404 3.1314 83.6724 3.0960 96.1893 3.0607 108.9147 3.0253 121.6955 2.9899 134.3729 2.9546 146.7919 2.9192 158.8106 2.8839 170.3068 2.8485 181.1857 2.8132 191.3841 2.7778 200.8744 2.7425 209.6660 2.7071 217.8050 2.6718 225.3703 2.6364 232.4687 2.6010 239.2256 2.5657 245.7748 2.5303 252.2459 2.4950 258.7512 2.4596 265.3744 2.4243 272.1602 2.3889 272.7893 2.3536 265.4446 2.3182 257.4159 2.2828 248.9398 2.2475 240.2868 2.2121 231.7595 2.1768 223.6879 2.1414 216.4196 2.1061 210.3020 2.0707 205.6579 2.0354 202.7532 2.0000 201.7643 1.9750 202.0339 1.9500 202.8347 1.9250 204.1423 1.9000 205.9187 1.8750 208.1146 1.8500 210.6735 1.8250 213.5353 1.8000 216.6403 1.7750 219.9322 1.7500 223.3614 1.7250 226.8866 1.7000 230.4764 1.6750 234.1100 1.6500 237.7767 1.6250 241.4754 1.6000 245.2134 1.5750 249.0039 1.5500 252.8647 1.5250 256.8149 1.5000 260.8730 1.4750 256.8149 1.4500 252.8647 1.4250 249.0039 1.4000 245.2134 1.3750 241.4754 1.3500 237.7767 1.3250 234.1100 1.3000 230.4764 1.2750 226.8866 1.2500 223.3614 1.2250 219.9322 1.2000 216.6403 1.1750 213.5353 1.1500 210.6735 1.1250 208.1146 1.1000 205.9187 1.0750 204.1423 1.0500 202.8347 1.0250 202.0339 1.0000 201.7643 0.9750 201.6603 0.9500 201.3457 0.9250 200.8126 0.9000 200.0484 0.8750 199.0363 0.8500 197.7564 0.8250 196.1865 0.8000 194.3036 0.7750 192.0846 0.7500 189.5081 0.7250 186.5548 0.7000 183.2090 0.6750 179.4594 0.6500 175.2996 0.6250 170.7289 0.6000 165.7521 0.5750 160.3804 0.5500 154.6308 0.5250 148.5260 0.5000 142.0941 0.4750 135.3681 0.4500 128.3849 0.4250 121.1851 0.4000 113.8115 0.3750 106.3084 0.3500 98.7202 0.3250 91.0909 0.3000 83.4622 0.2750 75.8728 0.2500 68.3567 0.2250 60.9431 0.2000 53.6541 0.1750 46.5049 0.1500 39.5029 0.1250 32.6472 0.1000 25.9288 0.0750 19.3310 0.0500 12.8303 0.0250 6.3976 0.0000 0.0000 0.0000 0.0000 0.0250 13.1039 0.0500 26.1678 0.0750 39.1525 0.1000 52.0209 0.1250 64.7380 0.1500 77.2727 0.1750 89.5976 0.2000 101.6896 0.2250 113.5307 0.2500 125.1073 0.2750 136.4111 0.3000 147.4381 0.3250 158.1883 0.3500 168.6655 0.3750 178.8758 0.4000 188.8274 0.4250 198.5292 0.4500 207.9897 0.4750 217.2163 0.5000 226.2142 0.5250 234.9851 0.5500 243.5273 0.5750 251.8343 0.6000 259.8951 0.6250 267.6939 0.6500 275.2100 0.6750 282.4185 0.7000 289.2906 0.7250 295.7942 0.7500 301.8950 0.7750 307.5572 0.8000 312.7447 0.8250 317.4217 0.8500 321.5540 0.8750 325.1099 0.9000 328.0610 0.9250 330.3828 0.9500 332.0558 0.9750 333.0654 1.0000 333.4029 1.0250 333.0955 1.0500 332.1787 1.0750 330.6689 1.1000 328.5929 1.1250 325.9870 1.1500 322.8964 1.1750 319.3739 1.2000 315.4780 1.2250 311.2715 1.2500 306.8198 1.2750 302.1882 1.3000 297.4405 1.3250 292.6364 1.3500 287.8298 1.3750 283.0671 1.4000 278.3857 1.4250 273.8131 1.4500 269.3666 1.4750 265.0538 1.5000 260.8730 1.5250 265.0538 1.5500 269.3666 1.5750 273.8131 1.6000 278.3857 1.6250 283.0671 1.6500 287.8298 1.6750 292.6364 1.7000 297.4405 1.7250 302.1882 1.7500 306.8198 1.7750 311.2715 1.8000 315.4780 1.8250 319.3739 1.8500 322.8964 1.8750 325.9870 1.9000 328.5929 1.9250 330.6689 1.9500 332.1787 1.9750 333.0955 2.0000 333.4029 2.0354 332.7889 2.0707 330.9670 2.1061 327.9971 2.1414 323.9757 2.1768 319.0310 2.2121 313.3163 2.2475 307.0011 2.2828 300.2613 2.3182 293.2677 2.3536 286.1747 2.3889 279.1090 2.4243 279.2465 2.4596 284.6449 2.4950 288.8437 2.5303 291.7308 2.5657 293.2219 2.6010 293.2581 2.6364 291.8054 2.6718 288.8527 2.7071 284.4103 2.7425 278.5087 2.7778 271.1962 2.8132 262.5371 2.8485 252.6095 2.8839 241.5032 2.9192 229.3165 2.9546 216.1541 2.9899 202.1240 3.0253 187.3352 3.0607 171.8943 3.0960 155.9040 3.1314 139.4601 3.1667 122.6502 3.2021 105.5522 3.2374 88.2337 3.2728 70.7515 3.3081 53.1526 3.3435 35.4748 3.3789 17.7488 3.4142 0.0000 3.4359 10.7072 3.4575 21.4251 3.4792 32.1639 3.5008 42.9316 3.5225 53.7341 3.5441 64.5739 3.5658 75.4503 3.5874 86.3581 3.6091 97.2883 3.6307 108.2274 3.6524 119.1580 3.6740 130.0587 3.6957 140.9046 3.7173 151.6676 3.7390 162.3175 3.7606 172.8217 3.7823 183.1467 3.8039 193.2583 3.8256 203.1221 3.8472 212.7046 3.8689 221.9733 3.8905 230.8974 3.9122 239.4480 3.9338 247.5991 3.9555 255.3268 3.9771 262.6106 3.9988 269.4327 4.0204 275.7782 4.0421 281.6352 4.0637 286.9945 4.0854 291.8492 4.1070 296.1949 4.1287 300.0287 4.1503 303.3493 4.1720 306.1567 4.1936 308.4514 4.2153 310.2344 4.2369 311.5070 4.2586 312.2701 4.2802 312.5244 PHonon/examples/example14/reference/al.freq.gp0000644000175000017500000001565412341332531017603 0ustar mbamba 0.000000 0.0000 0.0000 0.0000 0.025000 6.3976 6.3976 13.1039 0.050000 12.8303 12.8303 26.1678 0.075000 19.3310 19.3310 39.1525 0.100000 25.9288 25.9288 52.0209 0.125000 32.6472 32.6472 64.7380 0.150000 39.5029 39.5029 77.2727 0.175000 46.5049 46.5049 89.5976 0.200000 53.6541 53.6541 101.6896 0.225000 60.9431 60.9431 113.5307 0.250000 68.3567 68.3567 125.1073 0.275000 75.8728 75.8728 136.4111 0.300000 83.4622 83.4622 147.4381 0.325000 91.0909 91.0909 158.1883 0.350000 98.7202 98.7202 168.6655 0.375000 106.3084 106.3084 178.8758 0.400000 113.8115 113.8115 188.8274 0.425000 121.1851 121.1851 198.5292 0.450000 128.3849 128.3849 207.9897 0.475000 135.3681 135.3681 217.2163 0.500000 142.0941 142.0941 226.2142 0.525000 148.5260 148.5260 234.9851 0.550000 154.6308 154.6308 243.5273 0.575000 160.3804 160.3804 251.8343 0.600000 165.7521 165.7521 259.8951 0.625000 170.7289 170.7289 267.6939 0.650000 175.2996 175.2996 275.2100 0.675000 179.4594 179.4594 282.4185 0.700000 183.2090 183.2090 289.2906 0.725000 186.5548 186.5548 295.7942 0.750000 189.5081 189.5081 301.8950 0.775000 192.0846 192.0846 307.5572 0.800000 194.3036 194.3036 312.7447 0.825000 196.1865 196.1865 317.4217 0.850000 197.7564 197.7564 321.5540 0.875000 199.0363 199.0363 325.1099 0.900000 200.0484 200.0484 328.0610 0.925000 200.8126 200.8126 330.3828 0.950000 201.3457 201.3457 332.0558 0.975000 201.6603 201.6603 333.0654 1.000000 201.7643 201.7643 333.4029 1.025000 201.8636 202.0339 333.0955 1.050000 202.1589 202.8347 332.1787 1.075000 202.6417 204.1423 330.6689 1.100000 203.2984 205.9187 328.5929 1.125000 204.1109 208.1146 325.9870 1.150000 205.0567 210.6735 322.8964 1.175000 206.1104 213.5353 319.3739 1.200000 207.2442 216.6403 315.4780 1.225000 208.4285 219.9322 311.2715 1.250000 209.6335 223.3614 306.8198 1.275000 210.8292 226.8866 302.1882 1.300000 211.9866 230.4764 297.4405 1.325000 213.0785 234.1100 292.6364 1.350000 214.0795 237.7767 287.8298 1.375000 214.9668 241.4754 283.0671 1.400000 215.7207 245.2134 278.3857 1.425000 216.3246 249.0039 273.8131 1.450000 216.7654 252.8647 269.3666 1.475000 217.0337 256.8149 265.0538 1.500000 217.1238 260.8730 260.8730 1.525000 217.0337 256.8149 265.0538 1.550000 216.7654 252.8647 269.3666 1.575000 216.3246 249.0039 273.8131 1.600000 215.7207 245.2134 278.3857 1.625000 214.9668 241.4754 283.0671 1.650000 214.0795 237.7767 287.8298 1.675000 213.0785 234.1100 292.6364 1.700000 211.9866 230.4764 297.4405 1.725000 210.8292 226.8866 302.1882 1.750000 209.6335 223.3614 306.8198 1.775000 208.4285 219.9322 311.2715 1.800000 207.2442 216.6403 315.4780 1.825000 206.1104 213.5353 319.3739 1.850000 205.0567 210.6735 322.8964 1.875000 204.1109 208.1146 325.9870 1.900000 203.2984 205.9187 328.5929 1.925000 202.6417 204.1423 330.6689 1.950000 202.1589 202.8347 332.1787 1.975000 201.8636 202.0339 333.0955 2.000000 201.7643 201.7643 333.4029 2.035355 201.5110 202.7532 332.7889 2.070711 200.7626 205.6579 330.9670 2.106066 199.5526 210.3020 327.9971 2.141421 197.9349 216.4196 323.9757 2.176777 195.9798 223.6879 319.0310 2.212132 193.7700 231.7595 313.3163 2.247487 191.3942 240.2868 307.0011 2.282843 188.9409 248.9398 300.2613 2.318198 186.4912 257.4159 293.2677 2.353553 184.1118 265.4446 286.1747 2.388909 181.8492 272.7893 279.1090 2.424264 179.7247 272.1602 279.2465 2.459619 177.7324 265.3744 284.6449 2.494975 175.8390 258.7512 288.8437 2.530330 173.9870 252.2459 291.7308 2.565685 172.0988 245.7748 293.2219 2.601041 170.0834 239.2256 293.2581 2.636396 167.8431 232.4687 291.8054 2.671751 165.2801 225.3703 288.8527 2.707107 162.3034 217.8050 284.4103 2.742462 158.8331 209.6660 278.5087 2.777817 154.8046 200.8744 271.1962 2.813173 150.1710 191.3841 262.5371 2.848528 144.9039 181.1857 252.6095 2.883883 138.9939 170.3068 241.5032 2.919239 132.4491 158.8106 229.3165 2.954594 125.2940 146.7919 216.1541 2.989949 117.5662 134.3729 202.1240 3.025305 109.3143 121.6955 187.3352 3.060660 100.5946 108.9147 171.8943 3.096016 91.4678 96.1893 155.9040 3.131371 81.9961 83.6724 139.4601 3.166726 71.5018 72.2404 122.6502 3.202082 59.7892 62.2577 105.5522 3.237437 48.6103 52.0997 88.2337 3.272792 37.9959 41.8109 70.7515 3.308148 27.9255 31.4288 53.1526 3.343503 18.3250 20.9840 35.4748 3.378858 9.0706 10.5010 17.7488 3.414214 0.0000 0.0000 0.0000 3.435864 6.1493 6.1493 10.7072 3.457515 12.3073 12.3073 21.4251 3.479165 18.4814 18.4814 32.1639 3.500816 24.6774 24.6774 42.9316 3.522467 30.8983 30.8983 53.7341 3.544117 37.1436 37.1436 64.5739 3.565768 43.4091 43.4091 75.4503 3.587419 49.6862 49.6862 86.3581 3.609069 55.9624 55.9624 97.2883 3.630720 62.2206 62.2206 108.2274 3.652371 68.4403 68.4403 119.1580 3.674021 74.5974 74.5974 130.0587 3.695672 80.6650 80.6650 140.9046 3.717322 86.6142 86.6142 151.6676 3.738973 92.4145 92.4145 162.3175 3.760624 98.0351 98.0351 172.8217 3.782274 103.4454 103.4454 183.1467 3.803925 108.6158 108.6158 193.2583 3.825576 113.5189 113.5189 203.1221 3.847226 118.1298 118.1298 212.7046 3.868877 122.4270 122.4270 221.9733 3.890528 126.3931 126.3931 230.8974 3.912178 130.0152 130.0152 239.4480 3.933829 133.2855 133.2855 247.5991 3.955479 136.2015 136.2015 255.3268 3.977130 138.7661 138.7661 262.6106 3.998781 140.9876 140.9876 269.4327 4.020431 142.8800 142.8800 275.7782 4.042082 144.4619 144.4619 281.6352 4.063733 145.7567 145.7567 286.9945 4.085383 146.7914 146.7914 291.8492 4.107034 147.5962 147.5962 296.1949 4.128685 148.2030 148.2030 300.0287 4.150335 148.6443 148.6443 303.3493 4.171986 148.9525 148.9525 306.1567 4.193636 149.1574 149.1574 308.4514 4.215287 149.2862 149.2862 310.2344 4.236938 149.3611 149.3611 311.5070 4.258588 149.3991 149.3991 312.2701 4.280239 149.4106 149.4106 312.5244 PHonon/examples/example14/reference/al.disp.dyn70000644000175000017500000000365312341332531020054 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.08320659 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.22706537 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.08320659 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.22706537 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320659 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320659 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.08320659 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.08320659 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.22706537 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.051567 [THz] = 201.858557 [cm-1] ( 0.000000 -0.000000 -0.000000 0.000000 -1.000000 0.000000 ) freq ( 2) = 6.051567 [THz] = 201.858557 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.996880 [THz] = 333.460010 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn90000644000175000017500000000365312341332531017120 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 1.000000000 0.000000000 ) 1 1 0.08320751 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320751 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22706527 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -1.000000000 ) 1 1 0.22706527 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320751 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.08320751 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 -1.000000000 ) 1 1 0.08320751 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22706527 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320751 0.00000000 Diagonalizing the dynamical matrix q = ( 1.000000000 1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.051601 [THz] = 201.859674 [cm-1] ( 0.447214 0.000000 -0.894427 0.000000 0.000000 0.000000 ) freq ( 2) = 6.051601 [THz] = 201.859674 [cm-1] ( -0.894427 0.000000 -0.447214 0.000000 0.000000 0.000000 ) freq ( 3) = 9.996877 [THz] = 333.459934 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn20000644000175000017500000000713612341332531020047 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.04987111 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04987111 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.04987111 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.04987111 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04987111 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.04987111 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.04987111 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.04987111 0.00000000 0.02129749 0.00000000 -0.02129749 0.00000000 0.02129749 0.00000000 0.04987111 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 -0.02129749 0.00000000 0.04987111 0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 3.546269 [THz] = 118.290797 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.546269 [THz] = 118.290797 [cm-1] ( 0.408248 -0.000000 -0.408248 0.000000 -0.816497 0.000000 ) freq ( 3) = 6.379406 [THz] = 212.794092 [cm-1] ( -0.577350 0.000000 0.577350 -0.000000 -0.577350 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/matdyn.modes0000644000175000017500000032012612341332531020241 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.000000 [THz] = 0.000002 [cm-1] ( -0.179904 0.000000 -0.190794 0.000000 0.965004 0.000000 ) freq ( 2) = 0.000000 [THz] = 0.000003 [cm-1] ( -0.592234 0.000000 0.804298 -0.000000 0.048611 -0.000000 ) freq ( 3) = 0.000000 [THz] = 0.000004 [cm-1] ( -0.785425 0.000000 -0.562763 0.000000 -0.257691 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0250 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.191796 [THz] = 6.397620 [cm-1] ( -0.000000 0.000000 -0.488466 0.000000 0.872583 0.000000 ) freq ( 2) = 0.191796 [THz] = 6.397620 [cm-1] ( 0.000000 0.000000 -0.872583 0.000000 -0.488466 0.000000 ) freq ( 3) = 0.392845 [THz] = 13.103903 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0500 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.384642 [THz] = 12.830281 [cm-1] ( 0.000000 0.000000 0.097123 0.000000 0.995272 0.000000 ) freq ( 2) = 0.384642 [THz] = 12.830281 [cm-1] ( -0.000000 0.000000 0.995272 -0.000000 -0.097123 0.000000 ) freq ( 3) = 0.784490 [THz] = 26.167786 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0750 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.579528 [THz] = 19.330984 [cm-1] ( -0.000000 0.000000 0.540592 0.000000 0.841285 0.000000 ) freq ( 2) = 0.579528 [THz] = 19.330984 [cm-1] ( 0.000000 0.000000 -0.841285 0.000000 0.540592 0.000000 ) freq ( 3) = 1.173764 [THz] = 39.152541 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1000 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.777326 [THz] = 25.928796 [cm-1] ( -0.000000 0.000000 0.989944 0.000000 -0.141457 0.000000 ) freq ( 2) = 0.777326 [THz] = 25.928796 [cm-1] ( -0.000000 0.000000 0.141457 0.000000 0.989944 0.000000 ) freq ( 3) = 1.559546 [THz] = 52.020857 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1250 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.978739 [THz] = 32.647220 [cm-1] ( 0.000000 0.000000 -0.923974 0.000000 0.382455 0.000000 ) freq ( 2) = 0.978739 [THz] = 32.647220 [cm-1] ( -0.000000 0.000000 0.382455 0.000000 0.923974 0.000000 ) freq ( 3) = 1.940798 [THz] = 64.738041 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1500 0.0000 0.0000 ************************************************************************** freq ( 1) = 1.184268 [THz] = 39.502933 [cm-1] ( -0.000000 0.000000 0.069236 0.000000 0.997600 0.000000 ) freq ( 2) = 1.184268 [THz] = 39.502933 [cm-1] ( 0.000000 0.000000 -0.997600 0.000000 0.069236 0.000000 ) freq ( 3) = 2.316579 [THz] = 77.272748 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1750 0.0000 0.0000 ************************************************************************** freq ( 1) = 1.394183 [THz] = 46.504924 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 1.394183 [THz] = 46.504924 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 2.686068 [THz] = 89.597595 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2000 0.0000 0.0000 ************************************************************************** freq ( 1) = 1.608508 [THz] = 53.654061 [cm-1] ( -0.000000 0.000000 -0.171229 0.000000 0.985231 0.000000 ) freq ( 2) = 1.608508 [THz] = 53.654061 [cm-1] ( -0.000000 0.000000 0.985231 -0.000000 0.171229 -0.000000 ) freq ( 3) = 3.048579 [THz] = 101.689635 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2250 0.0000 0.0000 ************************************************************************** freq ( 1) = 1.827027 [THz] = 60.943051 [cm-1] ( -0.000000 0.000000 0.087365 0.000000 0.996176 0.000000 ) freq ( 2) = 1.827027 [THz] = 60.943051 [cm-1] ( -0.000000 0.000000 0.996176 0.000000 -0.087365 0.000000 ) freq ( 3) = 3.403564 [THz] = 113.530662 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2500 0.0000 0.0000 ************************************************************************** freq ( 1) = 2.049284 [THz] = 68.356747 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 2.049284 [THz] = 68.356747 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 3.750624 [THz] = 125.107339 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2750 0.0000 0.0000 ************************************************************************** freq ( 1) = 2.274608 [THz] = 75.872752 [cm-1] ( -0.000000 0.000000 0.803629 0.000000 0.595131 0.000000 ) freq ( 2) = 2.274608 [THz] = 75.872752 [cm-1] ( 0.000000 0.000000 -0.595131 0.000000 0.803629 0.000000 ) freq ( 3) = 4.089503 [THz] = 136.411143 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3000 0.0000 0.0000 ************************************************************************** freq ( 1) = 2.502135 [THz] = 83.462237 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 2.502135 [THz] = 83.462237 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 3) = 4.420083 [THz] = 147.438099 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3250 0.0000 0.0000 ************************************************************************** freq ( 1) = 2.730838 [THz] = 91.090934 [cm-1] ( -0.000000 0.000000 -0.013308 0.000000 0.999911 0.000000 ) freq ( 2) = 2.730838 [THz] = 91.090934 [cm-1] ( -0.000000 0.000000 0.999911 -0.000000 0.013308 -0.000000 ) freq ( 3) = 4.742367 [THz] = 158.188336 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3500 0.0000 0.0000 ************************************************************************** freq ( 1) = 2.959558 [THz] = 98.720236 [cm-1] ( -0.000000 0.000000 0.967334 0.000000 -0.253505 0.000000 ) freq ( 2) = 2.959558 [THz] = 98.720236 [cm-1] ( -0.000000 0.000000 0.253505 0.000000 0.967334 0.000000 ) freq ( 3) = 5.056463 [THz] = 168.665464 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3750 0.0000 0.0000 ************************************************************************** freq ( 1) = 3.187044 [THz] = 106.308356 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 3.187044 [THz] = 106.308356 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 5.362561 [THz] = 178.875786 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4000 0.0000 0.0000 ************************************************************************** freq ( 1) = 3.411983 [THz] = 113.811516 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 3.411983 [THz] = 113.811516 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 5.660903 [THz] = 188.827389 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4250 0.0000 0.0000 ************************************************************************** freq ( 1) = 3.633039 [THz] = 121.185124 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 3.633039 [THz] = 121.185124 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 3) = 5.951754 [THz] = 198.529151 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4500 0.0000 0.0000 ************************************************************************** freq ( 1) = 3.848883 [THz] = 128.384918 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 3.848883 [THz] = 128.384918 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 6.235374 [THz] = 207.989693 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4750 0.0000 0.0000 ************************************************************************** freq ( 1) = 4.058232 [THz] = 135.368054 [cm-1] ( 0.000000 0.000000 0.958845 0.000000 -0.283932 0.000000 ) freq ( 2) = 4.058232 [THz] = 135.368054 [cm-1] ( -0.000000 0.000000 0.283932 0.000000 0.958845 0.000000 ) freq ( 3) = 6.511982 [THz] = 217.216349 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 0.0000 0.0000 ************************************************************************** freq ( 1) = 4.259874 [THz] = 142.094111 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 4.259874 [THz] = 142.094111 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 6.781731 [THz] = 226.214190 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5250 0.0000 0.0000 ************************************************************************** freq ( 1) = 4.452698 [THz] = 148.526014 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 4.452698 [THz] = 148.526014 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.044678 [THz] = 234.985148 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5500 0.0000 0.0000 ************************************************************************** freq ( 1) = 4.635716 [THz] = 154.630829 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 4.635716 [THz] = 154.630829 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 3) = 7.300765 [THz] = 243.527297 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5750 0.0000 0.0000 ************************************************************************** freq ( 1) = 4.808085 [THz] = 160.380450 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 4.808085 [THz] = 160.380450 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.549803 [THz] = 251.834312 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 0.0000 0.0000 ************************************************************************** freq ( 1) = 4.969124 [THz] = 165.752132 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 4.969124 [THz] = 165.752132 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.791460 [THz] = 259.895147 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6250 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.118323 [THz] = 170.728875 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 5.118323 [THz] = 170.728875 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 3) = 8.025262 [THz] = 267.693920 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6500 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.255351 [THz] = 175.299643 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 5.255351 [THz] = 175.299643 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.250589 [THz] = 275.210040 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6750 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.380058 [THz] = 179.459405 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 5.380058 [THz] = 179.459405 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.466695 [THz] = 282.418536 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7000 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.492467 [THz] = 183.208988 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 5.492467 [THz] = 183.208988 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.672713 [THz] = 289.290579 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7250 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.592771 [THz] = 186.554752 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 5.592771 [THz] = 186.554752 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.867686 [THz] = 295.794174 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7500 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.681309 [THz] = 189.508068 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 5.681309 [THz] = 189.508068 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.050584 [THz] = 301.894982 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7750 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.758552 [THz] = 192.084624 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 5.758552 [THz] = 192.084624 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.220334 [THz] = 307.557232 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8000 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.825074 [THz] = 194.303565 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 5.825074 [THz] = 194.303565 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.375850 [THz] = 312.744697 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8250 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.881523 [THz] = 196.186492 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 5.881523 [THz] = 196.186492 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 3) = 9.516063 [THz] = 317.421680 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8500 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.928586 [THz] = 197.756357 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 5.928586 [THz] = 197.756357 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.639946 [THz] = 321.553997 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8750 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.966958 [THz] = 199.036283 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 5.966958 [THz] = 199.036283 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.746550 [THz] = 325.109905 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9000 0.0000 0.0000 ************************************************************************** freq ( 1) = 5.997300 [THz] = 200.048382 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 5.997300 [THz] = 200.048382 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 3) = 9.835020 [THz] = 328.060963 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9250 0.0000 0.0000 ************************************************************************** freq ( 1) = 6.020210 [THz] = 200.812605 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.020210 [THz] = 200.812605 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.904627 [THz] = 330.382798 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9500 0.0000 0.0000 ************************************************************************** freq ( 1) = 6.036192 [THz] = 201.345692 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.036192 [THz] = 201.345692 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.954781 [THz] = 332.055752 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9750 0.0000 0.0000 ************************************************************************** freq ( 1) = 6.045623 [THz] = 201.660288 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.045623 [THz] = 201.660288 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.985050 [THz] = 333.065400 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.0000 0.0000 ************************************************************************** freq ( 1) = 6.048740 [THz] = 201.764263 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.048740 [THz] = 201.764263 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.995169 [THz] = 333.402937 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.0250 0.0000 ************************************************************************** freq ( 1) = 6.051719 [THz] = 201.863626 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.056825 [THz] = 202.033948 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.985952 [THz] = 333.095515 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.0500 0.0000 ************************************************************************** freq ( 1) = 6.060571 [THz] = 202.158887 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.080832 [THz] = 202.834707 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.958468 [THz] = 332.178741 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.0750 0.0000 ************************************************************************** freq ( 1) = 6.075045 [THz] = 202.641683 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.120033 [THz] = 204.142341 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.913206 [THz] = 330.668946 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.1000 0.0000 ************************************************************************** freq ( 1) = 6.094734 [THz] = 203.298433 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.173287 [THz] = 205.918687 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.850967 [THz] = 328.592877 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.1250 0.0000 ************************************************************************** freq ( 1) = 6.119090 [THz] = 204.110870 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.239118 [THz] = 208.114584 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.772844 [THz] = 325.986986 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.1500 0.0000 ************************************************************************** freq ( 1) = 6.147445 [THz] = 205.056707 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.315832 [THz] = 210.673481 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.680192 [THz] = 322.896448 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.1750 0.0000 ************************************************************************** freq ( 1) = 6.179035 [THz] = 206.110432 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.401628 [THz] = 213.535315 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.574589 [THz] = 319.373908 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.2000 0.0000 ************************************************************************** freq ( 1) = 6.213024 [THz] = 207.244160 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.494712 [THz] = 216.640283 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.457792 [THz] = 315.477985 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.2250 0.0000 ************************************************************************** freq ( 1) = 6.248530 [THz] = 208.428510 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.593402 [THz] = 219.932220 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.331686 [THz] = 311.271544 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.2500 0.0000 ************************************************************************** freq ( 1) = 6.284653 [THz] = 209.633460 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.696206 [THz] = 223.361391 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.198226 [THz] = 306.819787 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.2750 0.0000 ************************************************************************** freq ( 1) = 6.320499 [THz] = 210.829154 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.801889 [THz] = 226.886580 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 9.059375 [THz] = 302.188207 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.3000 0.0000 ************************************************************************** freq ( 1) = 6.355200 [THz] = 211.986641 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.909509 [THz] = 230.476423 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.917041 [THz] = 297.440480 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.3250 0.0000 ************************************************************************** freq ( 1) = 6.387933 [THz] = 213.078516 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.018441 [THz] = 234.109996 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.773018 [THz] = 292.636379 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.3500 0.0000 ************************************************************************** freq ( 1) = 6.417941 [THz] = 214.079479 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.128366 [THz] = 237.776691 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.628921 [THz] = 287.829815 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.3750 0.0000 ************************************************************************** freq ( 1) = 6.444542 [THz] = 214.966797 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.239252 [THz] = 241.475441 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.486139 [THz] = 283.067120 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.4000 0.0000 ************************************************************************** freq ( 1) = 6.467143 [THz] = 215.720683 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.351312 [THz] = 245.213363 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.345793 [THz] = 278.385685 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.4250 0.0000 ************************************************************************** freq ( 1) = 6.485248 [THz] = 216.324586 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.464950 [THz] = 249.003918 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.208709 [THz] = 273.813064 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.4500 0.0000 ************************************************************************** freq ( 1) = 6.498464 [THz] = 216.765423 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.580693 [THz] = 252.864691 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.075408 [THz] = 269.366624 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.4750 0.0000 ************************************************************************** freq ( 1) = 6.506508 [THz] = 217.033736 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.699118 [THz] = 256.814933 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.946113 [THz] = 265.053807 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.5000 0.0000 ************************************************************************** freq ( 1) = 6.509208 [THz] = 217.123812 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.820776 [THz] = 260.872991 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 7.820776 [THz] = 260.872991 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.5250 0.0000 ************************************************************************** freq ( 1) = 6.506508 [THz] = 217.033736 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.699118 [THz] = 256.814933 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 7.946113 [THz] = 265.053807 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.5500 0.0000 ************************************************************************** freq ( 1) = 6.498464 [THz] = 216.765423 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.580693 [THz] = 252.864691 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.075408 [THz] = 269.366624 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.5750 0.0000 ************************************************************************** freq ( 1) = 6.485248 [THz] = 216.324586 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.464950 [THz] = 249.003918 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.208709 [THz] = 273.813064 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.6000 0.0000 ************************************************************************** freq ( 1) = 6.467143 [THz] = 215.720683 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.351312 [THz] = 245.213363 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.345793 [THz] = 278.385685 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.6250 0.0000 ************************************************************************** freq ( 1) = 6.444542 [THz] = 214.966797 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.239252 [THz] = 241.475441 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.486139 [THz] = 283.067120 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.6500 0.0000 ************************************************************************** freq ( 1) = 6.417941 [THz] = 214.079479 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.128366 [THz] = 237.776691 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.628921 [THz] = 287.829815 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.6750 0.0000 ************************************************************************** freq ( 1) = 6.387933 [THz] = 213.078516 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.018441 [THz] = 234.109996 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.773018 [THz] = 292.636379 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.7000 0.0000 ************************************************************************** freq ( 1) = 6.355200 [THz] = 211.986641 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.909509 [THz] = 230.476423 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 8.917041 [THz] = 297.440480 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.7250 0.0000 ************************************************************************** freq ( 1) = 6.320499 [THz] = 210.829154 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.801889 [THz] = 226.886580 [cm-1] ( 1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.059375 [THz] = 302.188207 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.7500 0.0000 ************************************************************************** freq ( 1) = 6.284653 [THz] = 209.633460 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.696206 [THz] = 223.361391 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.198226 [THz] = 306.819787 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.7750 0.0000 ************************************************************************** freq ( 1) = 6.248530 [THz] = 208.428510 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.593402 [THz] = 219.932220 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.331686 [THz] = 311.271544 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.8000 0.0000 ************************************************************************** freq ( 1) = 6.213024 [THz] = 207.244160 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.494712 [THz] = 216.640283 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.457792 [THz] = 315.477985 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.8250 0.0000 ************************************************************************** freq ( 1) = 6.179035 [THz] = 206.110432 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.401628 [THz] = 213.535315 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.574589 [THz] = 319.373908 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.8500 0.0000 ************************************************************************** freq ( 1) = 6.147445 [THz] = 205.056707 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.315832 [THz] = 210.673481 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.680192 [THz] = 322.896448 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.8750 0.0000 ************************************************************************** freq ( 1) = 6.119090 [THz] = 204.110870 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.239118 [THz] = 208.114584 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.772844 [THz] = 325.986986 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.9000 0.0000 ************************************************************************** freq ( 1) = 6.094734 [THz] = 203.298433 [cm-1] ( 0.000000 -0.000000 -1.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 6.173287 [THz] = 205.918687 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.850967 [THz] = 328.592877 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.9250 0.0000 ************************************************************************** freq ( 1) = 6.075045 [THz] = 202.641683 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.120033 [THz] = 204.142341 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.913206 [THz] = 330.668946 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.9500 0.0000 ************************************************************************** freq ( 1) = 6.060571 [THz] = 202.158887 [cm-1] ( 0.000000 -0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.080832 [THz] = 202.834707 [cm-1] ( -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.958468 [THz] = 332.178741 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 0.9750 0.0000 ************************************************************************** freq ( 1) = 6.051719 [THz] = 201.863626 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.056825 [THz] = 202.033948 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 9.985952 [THz] = 333.095515 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 1.0000 1.0000 0.0000 ************************************************************************** freq ( 1) = 6.048740 [THz] = 201.764263 [cm-1] ( 0.460356 0.000000 -0.887735 0.000000 0.000000 0.000000 ) freq ( 2) = 6.048740 [THz] = 201.764263 [cm-1] ( -0.887735 0.000000 -0.460356 0.000000 0.000000 0.000000 ) freq ( 3) = 9.995169 [THz] = 333.402937 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9750 0.9750 0.0000 ************************************************************************** freq ( 1) = 6.041147 [THz] = 201.510984 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.078388 [THz] = 202.753187 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.976759 [THz] = 332.788876 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9500 0.9500 0.0000 ************************************************************************** freq ( 1) = 6.018711 [THz] = 200.762576 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.165470 [THz] = 205.657948 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.922140 [THz] = 330.966969 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9250 0.9250 0.0000 ************************************************************************** freq ( 1) = 5.982438 [THz] = 199.552644 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.304696 [THz] = 210.302029 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.833105 [THz] = 327.997072 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9000 0.9000 0.0000 ************************************************************************** freq ( 1) = 5.933939 [THz] = 197.934914 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.488095 [THz] = 216.419559 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.712546 [THz] = 323.975676 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8750 0.8750 0.0000 ************************************************************************** freq ( 1) = 5.875328 [THz] = 195.979850 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.705996 [THz] = 223.687942 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.564309 [THz] = 319.031023 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8500 0.8500 0.0000 ************************************************************************** freq ( 1) = 5.809078 [THz] = 193.769986 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 6.947975 [THz] = 231.759515 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.392987 [THz] = 313.316310 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8250 0.8250 0.0000 ************************************************************************** freq ( 1) = 5.737852 [THz] = 191.394155 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.203618 [THz] = 240.286819 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.203662 [THz] = 307.001117 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8000 0.8000 0.0000 ************************************************************************** freq ( 1) = 5.664304 [THz] = 188.940851 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.463028 [THz] = 248.939807 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.001607 [THz] = 300.261286 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7750 0.7750 0.0000 ************************************************************************** freq ( 1) = 5.590864 [THz] = 186.491162 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.717133 [THz] = 257.415864 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 8.791945 [THz] = 293.267714 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7500 0.7500 0.0000 ************************************************************************** freq ( 1) = 5.519534 [THz] = 184.111846 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 7.957829 [THz] = 265.444594 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 8.579303 [THz] = 286.174734 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7250 0.7250 0.0000 ************************************************************************** freq ( 1) = 5.451703 [THz] = 181.849237 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 8.178017 [THz] = 272.789279 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 8.367478 [THz] = 279.109033 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7000 0.7000 0.0000 ************************************************************************** freq ( 1) = 5.388012 [THz] = 179.724722 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 8.159159 [THz] = 272.160246 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.371600 [THz] = 279.246507 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6750 0.6750 0.0000 ************************************************************************** freq ( 1) = 5.328282 [THz] = 177.732358 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.955725 [THz] = 265.374407 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.533440 [THz] = 284.644925 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6500 0.6500 0.0000 ************************************************************************** freq ( 1) = 5.271521 [THz] = 175.839017 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.757167 [THz] = 258.751246 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.659316 [THz] = 288.843685 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6250 0.6250 0.0000 ************************************************************************** freq ( 1) = 5.215999 [THz] = 173.987009 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.562141 [THz] = 252.245886 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.745871 [THz] = 291.730850 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 0.6000 0.0000 ************************************************************************** freq ( 1) = 5.159393 [THz] = 172.098841 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.368144 [THz] = 245.774844 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.790570 [THz] = 293.221861 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5750 0.5750 0.0000 ************************************************************************** freq ( 1) = 5.098973 [THz] = 170.083436 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 7.171804 [THz] = 239.225630 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.791656 [THz] = 293.258083 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5500 0.5500 0.0000 ************************************************************************** freq ( 1) = 5.031808 [THz] = 167.843050 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.969236 [THz] = 232.468705 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.748105 [THz] = 291.805377 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5250 0.5250 0.0000 ************************************************************************** freq ( 1) = 4.954973 [THz] = 165.280116 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.756433 [THz] = 225.370337 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.659585 [THz] = 288.852651 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 0.5000 0.0000 ************************************************************************** freq ( 1) = 4.865734 [THz] = 162.303407 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.529629 [THz] = 217.804977 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.526407 [THz] = 284.410340 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4750 0.4750 0.0000 ************************************************************************** freq ( 1) = 4.761697 [THz] = 158.833121 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.285630 [THz] = 209.666039 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.349482 [THz] = 278.508740 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4500 0.4500 0.0000 ************************************************************************** freq ( 1) = 4.640926 [THz] = 154.804644 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 6.022062 [THz] = 200.874372 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 8.130257 [THz] = 271.196188 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4250 0.4250 0.0000 ************************************************************************** freq ( 1) = 4.502013 [THz] = 150.170979 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 5.737551 [THz] = 191.384086 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.870663 [THz] = 262.537050 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4000 0.4000 0.0000 ************************************************************************** freq ( 1) = 4.344109 [THz] = 144.903882 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 5.431811 [THz] = 181.185711 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.573042 [THz] = 252.609506 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3750 0.3750 0.0000 ************************************************************************** freq ( 1) = 4.166931 [THz] = 138.993852 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 5.105671 [THz] = 170.306843 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 7.240082 [THz] = 241.503155 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3500 0.3500 0.0000 ************************************************************************** freq ( 1) = 3.970725 [THz] = 132.449145 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.761021 [THz] = 158.810567 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 6.874734 [THz] = 229.316456 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3250 0.3250 0.0000 ************************************************************************** freq ( 1) = 3.756219 [THz] = 125.293988 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.400712 [THz] = 146.791943 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 6.480135 [THz] = 216.154051 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3000 0.3000 0.0000 ************************************************************************** freq ( 1) = 3.524546 [THz] = 117.566190 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.028397 [THz] = 134.372859 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 6.059526 [THz] = 202.124023 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2750 0.2750 0.0000 ************************************************************************** freq ( 1) = 3.277161 [THz] = 109.314311 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 3.648340 [THz] = 121.695514 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 5.616167 [THz] = 187.335162 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2500 0.2500 0.0000 ************************************************************************** freq ( 1) = 3.015750 [THz] = 100.594589 [cm-1] ( 0.707107 -0.000000 -0.707107 0.000000 -0.000000 0.000000 ) freq ( 2) = 3.265181 [THz] = 108.914723 [cm-1] ( 0.000000 0.000000 -0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 5.153262 [THz] = 171.894331 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2250 0.2250 0.0000 ************************************************************************** freq ( 1) = 2.742135 [THz] = 91.467782 [cm-1] ( 0.707107 -0.000000 -0.707107 0.000000 -0.000000 0.000000 ) freq ( 2) = 2.883682 [THz] = 96.189261 [cm-1] ( 0.000000 0.000000 -0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 4.673884 [THz] = 155.904005 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2000 0.2000 0.0000 ************************************************************************** freq ( 1) = 2.458181 [THz] = 81.996097 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 0.000000 0.000000 ) freq ( 2) = 2.508435 [THz] = 83.672387 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 4.180909 [THz] = 139.460105 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1750 0.1750 0.0000 ************************************************************************** freq ( 1) = 2.143569 [THz] = 71.501777 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 2.165712 [THz] = 72.240388 [cm-1] ( -0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 3.676961 [THz] = 122.650209 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1500 0.1500 0.0000 ************************************************************************** freq ( 1) = 1.792434 [THz] = 59.789173 [cm-1] ( -0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 1.866440 [THz] = 62.257749 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 3.164376 [THz] = 105.552238 [cm-1] ( 0.707107 -0.000000 0.707107 -0.000000 0.000000 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1250 0.1250 0.0000 ************************************************************************** freq ( 1) = 1.457300 [THz] = 48.610300 [cm-1] ( -0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 1.561909 [THz] = 52.099675 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 2.645180 [THz] = 88.233700 [cm-1] ( 0.707107 -0.000000 0.707107 -0.000000 0.000000 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1000 0.1000 0.0000 ************************************************************************** freq ( 1) = 1.139090 [THz] = 37.995938 [cm-1] ( -0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 1.253458 [THz] = 41.810872 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 2.121078 [THz] = 70.751539 [cm-1] ( 0.707107 -0.000000 0.707107 -0.000000 0.000000 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0750 0.0750 0.0000 ************************************************************************** freq ( 1) = 0.837186 [THz] = 27.925520 [cm-1] ( -0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 0.942212 [THz] = 31.428801 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 1.593476 [THz] = 53.152622 [cm-1] ( 0.707107 -0.000000 0.707107 -0.000000 0.000000 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0500 0.0500 0.0000 ************************************************************************** freq ( 1) = 0.549369 [THz] = 18.324978 [cm-1] ( -0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 0.629084 [THz] = 20.983974 [cm-1] ( -0.707107 0.000000 0.707107 -0.000000 -0.000000 0.000000 ) freq ( 3) = 1.063509 [THz] = 35.474849 [cm-1] ( -0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0250 0.0250 0.0000 ************************************************************************** freq ( 1) = 0.271930 [THz] = 9.070612 [cm-1] ( 0.000000 0.000000 -0.000000 0.000000 1.000000 0.000000 ) freq ( 2) = 0.314811 [THz] = 10.500963 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 -0.000000 0.000000 ) freq ( 3) = 0.532096 [THz] = 17.748822 [cm-1] ( 0.707107 -0.000000 0.707107 -0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** freq ( 1) = 0.000000 [THz] = 0.000002 [cm-1] ( -0.179904 0.000000 -0.190794 0.000000 0.965004 0.000000 ) freq ( 2) = 0.000000 [THz] = 0.000003 [cm-1] ( -0.592234 0.000000 0.804298 -0.000000 0.048611 -0.000000 ) freq ( 3) = 0.000000 [THz] = 0.000004 [cm-1] ( -0.785425 0.000000 -0.562763 0.000000 -0.257691 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0125 0.0125 0.0125 ************************************************************************** freq ( 1) = 0.184353 [THz] = 6.149338 [cm-1] ( -0.715528 0.000000 0.017154 0.000000 0.698374 0.000000 ) freq ( 2) = 0.184353 [THz] = 6.149338 [cm-1] ( 0.393303 0.000000 -0.816316 0.000000 0.423014 0.000000 ) freq ( 3) = 0.320993 [THz] = 10.707167 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0250 0.0250 0.0250 ************************************************************************** freq ( 1) = 0.368963 [THz] = 12.307266 [cm-1] ( 0.535596 0.000000 -0.801514 0.000000 0.265918 0.000000 ) freq ( 2) = 0.368963 [THz] = 12.307266 [cm-1] ( -0.616282 0.000000 -0.155699 0.000000 0.771981 0.000000 ) freq ( 3) = 0.642310 [THz] = 21.425146 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0375 0.0375 0.0375 ************************************************************************** freq ( 1) = 0.554058 [THz] = 18.481389 [cm-1] ( 0.750046 0.000000 -0.654439 0.000000 -0.095607 0.000000 ) freq ( 2) = 0.554058 [THz] = 18.481389 [cm-1] ( 0.322642 -0.000000 0.488238 -0.000000 -0.810880 0.000000 ) freq ( 3) = 0.964249 [THz] = 32.163877 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0500 0.0500 0.0500 ************************************************************************** freq ( 1) = 0.739810 [THz] = 24.677406 [cm-1] ( 0.810120 0.000000 -0.493260 0.000000 -0.316860 0.000000 ) freq ( 2) = 0.739810 [THz] = 24.677406 [cm-1] ( -0.101844 0.000000 -0.650662 0.000000 0.752507 0.000000 ) freq ( 3) = 1.287057 [THz] = 42.931593 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0625 0.0625 0.0625 ************************************************************************** freq ( 1) = 0.926307 [THz] = 30.898288 [cm-1] ( 0.771431 0.000000 -0.617385 0.000000 -0.154046 0.000000 ) freq ( 2) = 0.926307 [THz] = 30.898288 [cm-1] ( 0.267509 -0.000000 0.534324 -0.000000 -0.801833 0.000000 ) freq ( 3) = 1.610907 [THz] = 53.734063 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0750 0.0750 0.0750 ************************************************************************** freq ( 1) = 1.113538 [THz] = 37.143615 [cm-1] ( -0.816459 0.000000 0.415004 0.000000 0.401455 0.000000 ) freq ( 2) = 1.113538 [THz] = 37.143615 [cm-1] ( 0.007823 -0.000000 0.703163 -0.000000 -0.710986 0.000000 ) freq ( 3) = 1.935878 [THz] = 64.573946 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0875 0.0875 0.0875 ************************************************************************** freq ( 1) = 1.301372 [THz] = 43.409087 [cm-1] ( -0.709032 0.000000 0.003866 0.000000 0.705166 0.000000 ) freq ( 2) = 1.301372 [THz] = 43.409087 [cm-1] ( 0.404896 0.000000 -0.816487 0.000000 0.411592 0.000000 ) freq ( 3) = 2.261942 [THz] = 75.450276 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1000 0.1000 0.1000 ************************************************************************** freq ( 1) = 1.489556 [THz] = 49.686241 [cm-1] ( -0.708376 0.000000 0.002545 0.000000 0.705831 0.000000 ) freq ( 2) = 1.489556 [THz] = 49.686241 [cm-1] ( 0.406042 0.000000 -0.816493 0.000000 0.410451 0.000000 ) freq ( 3) = 2.588951 [THz] = 86.358101 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1125 0.1125 0.1125 ************************************************************************** freq ( 1) = 1.677710 [THz] = 55.962368 [cm-1] ( 0.607604 0.000000 0.168547 0.000000 -0.776151 0.000000 ) freq ( 2) = 1.677710 [THz] = 55.962368 [cm-1] ( 0.545421 0.000000 -0.798911 0.000000 0.253490 0.000000 ) freq ( 3) = 2.916629 [THz] = 97.288277 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1250 0.1250 0.1250 ************************************************************************** freq ( 1) = 1.865327 [THz] = 62.220628 [cm-1] ( 0.812550 0.000000 -0.475718 0.000000 -0.336832 0.000000 ) freq ( 2) = 1.865327 [THz] = 62.220628 [cm-1] ( -0.080186 0.000000 -0.663595 0.000000 0.743782 0.000000 ) freq ( 3) = 3.244577 [THz] = 108.227424 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1375 0.1375 0.1375 ************************************************************************** freq ( 1) = 2.051790 [THz] = 68.440339 [cm-1] ( 0.763441 0.000000 -0.130986 0.000000 -0.632456 0.000000 ) freq ( 2) = 2.051790 [THz] = 68.440339 [cm-1] ( 0.289524 0.000000 -0.805921 0.000000 0.516398 0.000000 ) freq ( 3) = 3.572268 [THz] = 119.158033 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1500 0.1500 0.1500 ************************************************************************** freq ( 1) = 2.236375 [THz] = 74.597434 [cm-1] ( 0.763658 0.000000 -0.632068 0.000000 -0.131590 0.000000 ) freq ( 2) = 2.236375 [THz] = 74.597434 [cm-1] ( 0.288951 -0.000000 0.516872 -0.000000 -0.805823 0.000000 ) freq ( 3) = 3.899062 [THz] = 130.058714 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1625 0.1625 0.1625 ************************************************************************** freq ( 1) = 2.418277 [THz] = 80.665042 [cm-1] ( 0.763441 0.000000 -0.130986 0.000000 -0.632456 0.000000 ) freq ( 2) = 2.418277 [THz] = 80.665042 [cm-1] ( 0.289524 0.000000 -0.805921 0.000000 0.516398 0.000000 ) freq ( 3) = 4.224213 [THz] = 140.904562 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1750 0.1750 0.1750 ************************************************************************** freq ( 1) = 2.596628 [THz] = 86.614173 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 2.596628 [THz] = 86.614173 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 4.546881 [THz] = 151.667626 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.1875 0.1875 0.1875 ************************************************************************** freq ( 1) = 2.770516 [THz] = 92.414482 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 2.770516 [THz] = 92.414482 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 4.866155 [THz] = 162.317452 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2000 0.2000 0.2000 ************************************************************************** freq ( 1) = 2.939018 [THz] = 98.035077 [cm-1] ( 0.475307 0.000000 -0.812599 0.000000 0.337292 0.000000 ) freq ( 2) = 2.939018 [THz] = 98.035077 [cm-1] ( 0.663890 -0.000000 0.079683 -0.000000 -0.743573 0.000000 ) freq ( 3) = 5.181064 [THz] = 172.821688 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2125 0.2125 0.2125 ************************************************************************** freq ( 1) = 3.101214 [THz] = 103.445353 [cm-1] ( 0.645601 0.000000 -0.755697 0.000000 0.110096 0.000000 ) freq ( 2) = 3.101214 [THz] = 103.445353 [cm-1] ( 0.499866 -0.000000 0.309174 -0.000000 -0.809040 0.000000 ) freq ( 3) = 5.490600 [THz] = 183.146712 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2250 0.2250 0.2250 ************************************************************************** freq ( 1) = 3.256220 [THz] = 108.615823 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.256220 [THz] = 108.615823 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 5.793737 [THz] = 193.258274 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2375 0.2375 0.2375 ************************************************************************** freq ( 1) = 3.403212 [THz] = 113.518929 [cm-1] ( -0.788675 0.000000 0.211325 -0.000000 0.577350 -0.000000 ) freq ( 2) = 3.403212 [THz] = 113.518929 [cm-1] ( 0.211325 0.000000 -0.788675 0.000000 0.577350 0.000000 ) freq ( 3) = 6.089448 [THz] = 203.122129 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2500 0.2500 0.2500 ************************************************************************** freq ( 1) = 3.541443 [THz] = 118.129807 [cm-1] ( -0.130986 0.000000 0.763441 0.000000 -0.632456 0.000000 ) freq ( 2) = 3.541443 [THz] = 118.129807 [cm-1] ( 0.805921 0.000000 -0.289524 0.000000 -0.516398 0.000000 ) freq ( 3) = 6.376725 [THz] = 212.704638 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2625 0.2625 0.2625 ************************************************************************** freq ( 1) = 3.670269 [THz] = 122.427001 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.670269 [THz] = 122.427001 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 6.654593 [THz] = 221.973322 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2750 0.2750 0.2750 ************************************************************************** freq ( 1) = 3.789169 [THz] = 126.393085 [cm-1] ( -0.029684 0.000000 -0.691798 0.000000 0.721481 0.000000 ) freq ( 2) = 3.789169 [THz] = 126.393085 [cm-1] ( 0.815957 0.000000 -0.433685 0.000000 -0.382272 0.000000 ) freq ( 3) = 6.922129 [THz] = 230.897367 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2875 0.2875 0.2875 ************************************************************************** freq ( 1) = 3.897758 [THz] = 130.015210 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.897758 [THz] = 130.015210 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 7.178472 [THz] = 239.448042 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3000 0.3000 0.3000 ************************************************************************** freq ( 1) = 3.995800 [THz] = 133.285527 [cm-1] ( 0.798911 0.000000 -0.545421 0.000000 -0.253490 0.000000 ) freq ( 2) = 3.995800 [THz] = 133.285527 [cm-1] ( 0.168547 -0.000000 0.607604 -0.000000 -0.776151 0.000000 ) freq ( 3) = 7.422833 [THz] = 247.599056 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3125 0.3125 0.3125 ************************************************************************** freq ( 1) = 4.083218 [THz] = 136.201495 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.083218 [THz] = 136.201495 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 7.654505 [THz] = 255.326817 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3250 0.3250 0.3250 ************************************************************************** freq ( 1) = 4.160102 [THz] = 138.766050 [cm-1] ( 0.816223 0.000000 -0.389822 0.000000 -0.426401 0.000000 ) freq ( 2) = 4.160102 [THz] = 138.766050 [cm-1] ( -0.021119 0.000000 0.717430 -0.000000 -0.696311 0.000000 ) freq ( 3) = 7.872868 [THz] = 262.610605 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3375 0.3375 0.3375 ************************************************************************** freq ( 1) = 4.226702 [THz] = 140.987618 [cm-1] ( 0.206795 -0.000000 -0.787449 0.000000 0.580654 -0.000000 ) freq ( 2) = 4.226702 [THz] = 140.987618 [cm-1] ( 0.789875 0.000000 -0.215848 0.000000 -0.574027 0.000000 ) freq ( 3) = 8.077388 [THz] = 269.432659 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3500 0.3500 0.3500 ************************************************************************** freq ( 1) = 4.283434 [THz] = 142.879967 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.283434 [THz] = 142.879967 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 8.267622 [THz] = 275.778169 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3625 0.3625 0.3625 ************************************************************************** freq ( 1) = 4.330858 [THz] = 144.461883 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.330858 [THz] = 144.461883 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 8.443211 [THz] = 281.635190 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3750 0.3750 0.3750 ************************************************************************** freq ( 1) = 4.369675 [THz] = 145.756663 [cm-1] ( 0.805921 0.000000 -0.289524 0.000000 -0.516398 0.000000 ) freq ( 2) = 4.369675 [THz] = 145.756663 [cm-1] ( -0.130986 0.000000 0.763441 -0.000000 -0.632456 0.000000 ) freq ( 3) = 8.603878 [THz] = 286.994476 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3875 0.3875 0.3875 ************************************************************************** freq ( 1) = 4.400696 [THz] = 146.791417 [cm-1] ( -0.141880 0.000000 -0.625410 0.000000 0.767289 0.000000 ) freq ( 2) = 4.400696 [THz] = 146.791417 [cm-1] ( 0.804075 0.000000 -0.524909 0.000000 -0.279166 0.000000 ) freq ( 3) = 8.749420 [THz] = 291.849247 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4000 0.4000 0.4000 ************************************************************************** freq ( 1) = 4.424823 [THz] = 147.596198 [cm-1] ( 0.807334 0.000000 -0.509303 0.000000 -0.298030 0.000000 ) freq ( 2) = 4.424823 [THz] = 147.596198 [cm-1] ( -0.121978 0.000000 -0.638182 0.000000 0.760161 0.000000 ) freq ( 3) = 8.879700 [THz] = 296.194901 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4125 0.4125 0.4125 ************************************************************************** freq ( 1) = 4.443013 [THz] = 148.202956 [cm-1] ( -0.212187 0.000000 0.788906 -0.000000 -0.576719 0.000000 ) freq ( 2) = 4.443013 [THz] = 148.202956 [cm-1] ( 0.788444 0.000000 -0.210463 0.000000 -0.577981 0.000000 ) freq ( 3) = 8.994634 [THz] = 300.028684 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4250 0.4250 0.4250 ************************************************************************** freq ( 1) = 4.456245 [THz] = 148.644350 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.456245 [THz] = 148.644350 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 9.094184 [THz] = 303.349329 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4375 0.4375 0.4375 ************************************************************************** freq ( 1) = 4.465482 [THz] = 148.952457 [cm-1] ( -0.789664 0.000000 0.215045 -0.000000 0.574619 -0.000000 ) freq ( 2) = 4.465482 [THz] = 148.952457 [cm-1] ( 0.207600 0.000000 -0.787669 0.000000 0.580069 0.000000 ) freq ( 3) = 9.178347 [THz] = 306.156693 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4500 0.4500 0.4500 ************************************************************************** freq ( 1) = 4.471627 [THz] = 149.157434 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.471627 [THz] = 149.157434 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 9.247140 [THz] = 308.451388 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4625 0.4625 0.4625 ************************************************************************** freq ( 1) = 4.475487 [THz] = 149.286185 [cm-1] ( -0.815423 0.000000 0.443968 0.000000 0.371454 0.000000 ) freq ( 2) = 4.475487 [THz] = 149.286185 [cm-1] ( -0.041866 0.000000 -0.685243 0.000000 0.727110 0.000000 ) freq ( 3) = 9.300595 [THz] = 310.234445 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4750 0.4750 0.4750 ************************************************************************** freq ( 1) = 4.477734 [THz] = 149.361122 [cm-1] ( 0.707786 0.000000 -0.001361 0.000000 -0.706425 0.000000 ) freq ( 2) = 4.477734 [THz] = 149.361122 [cm-1] ( 0.407069 0.000000 -0.816495 0.000000 0.409427 0.000000 ) freq ( 3) = 9.338745 [THz] = 311.507010 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4875 0.4875 0.4875 ************************************************************************** freq ( 1) = 4.478872 [THz] = 149.399098 [cm-1] ( 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 4.478872 [THz] = 149.399098 [cm-1] ( 0.408248 -0.000000 0.408248 -0.000000 -0.816497 0.000000 ) freq ( 3) = 9.361622 [THz] = 312.270091 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 0.5000 0.5000 ************************************************************************** freq ( 1) = 4.479216 [THz] = 149.410574 [cm-1] ( 0.439294 0.000000 -0.815689 0.000000 0.376394 0.000000 ) freq ( 2) = 4.479216 [THz] = 149.410574 [cm-1] ( 0.688249 0.000000 0.036315 0.000000 -0.724565 0.000000 ) freq ( 3) = 9.369245 [THz] = 312.524371 [cm-1] ( 0.577350 0.000000 0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn30000644000175000017500000000440212341332531020041 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.09695090 0.00000000 -0.05128775 0.00000000 0.05128775 0.00000000 -0.05128775 0.00000000 0.09695090 0.00000000 -0.05128775 0.00000000 0.05128775 0.00000000 -0.05128775 0.00000000 0.09695090 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.09695090 0.00000000 0.05128775 0.00000000 0.05128775 0.00000000 0.05128775 0.00000000 0.09695090 0.00000000 0.05128775 0.00000000 0.05128775 0.00000000 0.05128775 0.00000000 0.09695090 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.09695090 0.00000000 -0.05128775 0.00000000 -0.05128775 0.00000000 -0.05128775 0.00000000 0.09695090 0.00000000 0.05128775 0.00000000 -0.05128775 0.00000000 0.05128775 0.00000000 0.09695090 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.09695090 0.00000000 0.05128775 0.00000000 -0.05128775 0.00000000 0.05128775 0.00000000 0.09695090 0.00000000 -0.05128775 0.00000000 -0.05128775 0.00000000 -0.05128775 0.00000000 0.09695090 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 4.483033 [THz] = 149.537889 [cm-1] ( 0.408248 -0.000000 -0.408248 0.000000 -0.816497 0.000000 ) freq ( 2) = 4.483033 [THz] = 149.537889 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) freq ( 3) = 9.371070 [THz] = 312.585248 [cm-1] ( -0.577350 0.000000 0.577350 -0.000000 -0.577350 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn120000644000175000017500000001167212341332531017172 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.000000000 ) 1 1 0.04432192 0.00000000 0.02326986 0.00000000 -0.00000000 0.00000000 0.02326986 0.00000000 0.04432192 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.000000000 ) 1 1 0.04432192 0.00000000 0.02326986 0.00000000 -0.00000000 0.00000000 0.02326986 0.00000000 0.04432192 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.000000000 ) 1 1 0.04432192 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.04432192 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.000000000 ) 1 1 0.04432192 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.04432192 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.250000000 -0.250000000 ) 1 1 0.02578524 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04432192 0.00000000 0.02326986 0.00000000 0.00000000 0.00000000 0.02326986 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.000000000 -0.250000000 ) 1 1 0.04432192 0.00000000 0.00000000 0.00000000 0.02326986 0.00000000 -0.00000000 0.00000000 0.02578524 0.00000000 0.00000000 0.00000000 0.02326986 0.00000000 0.00000000 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.000000000 -0.250000000 ) 1 1 0.04432192 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.000000000 0.250000000 ) 1 1 0.04432192 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.000000000 0.250000000 ) 1 1 0.04432192 0.00000000 -0.00000000 0.00000000 0.02326986 0.00000000 0.00000000 0.00000000 0.02578524 0.00000000 0.00000000 0.00000000 0.02326986 0.00000000 -0.00000000 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.250000000 0.250000000 ) 1 1 0.02578524 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04432192 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.250000000 -0.250000000 ) 1 1 0.02578524 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04432192 0.00000000 -0.02326986 0.00000000 0.00000000 0.00000000 -0.02326986 0.00000000 0.04432192 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.250000000 0.250000000 ) 1 1 0.02578524 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04432192 0.00000000 0.02326986 0.00000000 0.00000000 0.00000000 0.02326986 0.00000000 0.04432192 0.00000000 Diagonalizing the dynamical matrix q = ( 0.250000000 0.250000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.043941 [THz] = 101.534941 [cm-1] ( 0.707107 -0.000000 -0.707107 0.000000 0.000000 0.000000 ) freq ( 2) = 3.368795 [THz] = 112.370902 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) freq ( 3) = 5.454261 [THz] = 181.934579 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn80000644000175000017500000000566012341332531020055 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.09634491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09634491 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09634491 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.09634491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09634491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.13904790 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09634491 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904790 0.00000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.511835 [THz] = 217.211442 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) freq ( 2) = 7.822962 [THz] = 260.945930 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 7.822962 [THz] = 260.945930 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.disp.dyn50000644000175000017500000002171612341332531020052 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.10012117 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.10012117 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.10012117 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.10012117 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.10012117 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14650238 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.10012117 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.10012117 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.10012117 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.10012117 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.10012117 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14650238 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14650238 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14650238 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.10012117 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.10012117 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.10012117 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14650238 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000 0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.10012117 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14650238 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14650238 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 0.10012117 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.10012117 0.00000000 0.03366862 0.00000000 0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14650238 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 -0.02423963 0.00000000 0.10012117 0.00000000 0.03366862 0.00000000 -0.02423963 0.00000000 0.03366862 0.00000000 0.10012117 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.10012117 0.00000000 -0.03366862 0.00000000 -0.02423963 0.00000000 -0.03366862 0.00000000 0.10012117 0.00000000 0.02423963 0.00000000 -0.02423963 0.00000000 0.02423963 0.00000000 0.14650238 0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 5.408101 [THz] = 180.394846 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) freq ( 2) = 6.807154 [THz] = 227.062200 [cm-1] ( 0.543672 0.000000 0.639408 0.000000 0.543672 0.000000 ) freq ( 3) = 8.776492 [THz] = 292.752265 [cm-1] ( 0.452130 -0.000000 -0.768868 0.000000 0.452130 -0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn40000644000175000017500000000566012341332531017113 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.000000000 0.000000000 ) 1 1 0.15767912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.06759662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06759662 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.750000000 ) 1 1 0.06759662 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.06759662 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.15767912 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.000000000 0.000000000 ) 1 1 0.15767912 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.06759662 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06759662 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.750000000 0.000000000 ) 1 1 0.06759662 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.15767912 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.06759662 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.750000000 0.000000000 ) 1 1 0.06759662 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.15767912 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.06759662 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.750000000 ) 1 1 0.06759662 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.06759662 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.15767912 0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 5.454457 [THz] = 181.941097 [cm-1] ( 0.000000 0.000000 0.316057 0.000000 0.948740 0.000000 ) freq ( 2) = 5.454457 [THz] = 181.941097 [cm-1] ( -0.000000 0.000000 0.948740 -0.000000 -0.316057 0.000000 ) freq ( 3) = 8.330596 [THz] = 277.878788 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn50000644000175000017500000000365312341332531017114 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 1.000000000 0.000000000 0.000000000 ) 1 1 0.22706402 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320763 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.000000000 ) 1 1 0.08320763 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.22706402 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.08320763 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.08320763 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.08320763 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.22706402 0.00000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 6.051605 [THz] = 201.859817 [cm-1] ( 0.000000 0.000000 -0.894320 0.000000 -0.447429 0.000000 ) freq ( 2) = 6.051605 [THz] = 201.859817 [cm-1] ( 0.000000 0.000000 -0.447429 0.000000 0.894320 0.000000 ) freq ( 3) = 9.996850 [THz] = 333.459018 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example14/reference/al.dyn10000644000175000017500000000237512341332531017110 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00007772 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00007772 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00007772 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.184949 [THz] = 6.169245 [cm-1] ( 0.699686 0.000000 0.712043 0.000000 -0.058607 0.000000 ) freq ( 2) = 0.184949 [THz] = 6.169245 [cm-1] ( -0.316521 0.000000 0.235395 -0.000000 -0.918914 0.000000 ) freq ( 3) = 0.184949 [THz] = 6.169245 [cm-1] ( -0.640510 0.000000 0.661502 0.000000 0.390079 0.000000 ) ************************************************************************** PHonon/examples/Image_example/0000755000175000017500000000000012341332543014712 5ustar mbambaPHonon/examples/Image_example/run_example_10000755000175000017500000001647712341332531017413 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate the phonon dispersion of fcc-Al" $ECHO "point by point using the image parallelization" $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x lambda.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_1" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_1 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" PH_IMAGE_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/ph.x $PARA_IMAGE_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x" GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/al* rm -rf $TMP_DIR/_ph*/al* $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='al', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" # # running phonon calculation using images # cat > al.ph.disp.in << EOF Phonon dispersions for Al &inputph tr2_ph=1.0d-10, prefix='al', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.disp.dyn', ldisp=.true. nq1=4, nq2=4, nq3=4, / EOF $ECHO " running the ph calculation using images...\c" $PH_IMAGE_COMMAND < al.ph.disp.in > al.ph.disp.out check_failure $? $ECHO " done" # # Collect the results of the dispersion calculation # cat > al.ph.disp.collect.in << EOF Phonon dispersions for Al &inputph tr2_ph=1.0d-10, prefix='al', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.disp.dyn', recover=.true., ldisp=.true. nq1=4, nq2=4, nq3=4, / EOF $ECHO " recovering the results of all images...\c" $PH_COMMAND < al.ph.disp.collect.in > al.ph.disp.collect.out check_failure $? $ECHO " done" # cat > q2r.in << EOF &input zasr='simple', fildyn='al.disp.dyn', flfrc='Al444.fc' / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband_1.in < /dev/null check_failure $? $ECHO " done" # # clean TMP_DIR from the results of previous phonon calculation # $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/_ph*/* $ECHO " done" # # now run the phonon on the q points along the lines using images # cat > al.ph.in << EOF Phonon dispersions for Al &inputph tr2_ph=1.0d-10, prefix='al', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', ldisp=.true. qplot=.true., q_in_band_form=.true., / 5 0.0 0.0 0.0 4 1.0 0.0 0.0 4 1.0 1.0 0.0 4 0.0 0.0 0.0 4 0.5 0.5 0.5 1 EOF $ECHO " running the ph calculation on a set q of points using images...\c" $PH_IMAGE_COMMAND < al.ph.in > al.ph.out check_failure $? $ECHO " done" # # collect the results of the previous run # cat > al.ph.collect.in << EOF Phonon dispersions for Al &inputph tr2_ph=1.0d-10, prefix='al', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', recover=.true. ldisp=.true. qplot=.true., q_in_band_form=.true., / 5 0.0 0.0 0.0 4 1.0 0.0 0.0 4 1.0 1.0 0.0 4 0.0 0.0 0.0 4 0.5 0.5 0.5 1 EOF $ECHO " collecting the ph calculation on a set q of points...\c" $PH_COMMAND < al.ph.collect.in > al.ph.collect.out check_failure $? $ECHO " done" # # cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp </dev/null` # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_IMAGE_COMMAND="$PARA_IMAGE_PREFIX $BIN_DIR/ph.x $PARA_IMAGE_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x with images as: $PH_IMAGE_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph*/alas* $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation using images...\c" $PH_IMAGE_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > alas.ph.in1 << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 recover=.true., amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation without images to collect results...\c" $PH_COMMAND < alas.ph.in1 > alas.ph.out1 check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp < -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 Done Representation 2 3 modes -T_2 G_15 P_4 Done PHONON : 0.33s CPU 0.36s WALL Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88284 0.00000 0.00000 ) Py ( 0.00000 1.88284 -0.00000 ) Pz ( 0.00000 -0.00000 1.88284 ) atom 2 As Px ( -3.23837 0.00000 -0.00000 ) Py ( -0.00000 -3.23837 0.00000 ) Pz ( -0.00000 0.00000 -3.23837 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.164764 [THz] = 5.495924 [cm-1] omega( 2) = 0.164764 [THz] = 5.495924 [cm-1] omega( 3) = 0.164764 [THz] = 5.495924 [cm-1] omega( 4) = 11.258797 [THz] = 375.553058 [cm-1] omega( 5) = 11.258797 [THz] = 375.553058 [cm-1] omega( 6) = 11.258797 [THz] = 375.553058 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1875000 k( 12) = ( -0.5000000 0.5000000 -1.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E L_3 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -A_1 L_1 Done PHONON : 0.42s CPU 0.44s WALL Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 0.250000000 0.250000000 3 0.250000000 -0.250000000 -0.250000000 4 -0.250000000 -0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 -0.250000000 -0.250000000 3 -0.250000000 0.250000000 0.250000000 4 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.761297 [THz] = 58.750539 [cm-1] omega( 2) = 1.761297 [THz] = 58.750539 [cm-1] omega( 3) = 4.534047 [THz] = 151.239520 [cm-1] omega( 4) = 11.004836 [THz] = 367.081815 [cm-1] omega( 5) = 11.004836 [THz] = 367.081815 [cm-1] omega( 6) = 12.136555 [THz] = 404.831896 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.8 [cm-1] --> E L_3 omega( 3 - 3) = 151.2 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.3750000 k( 8) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 159, 4) NL pseudopotentials 0.02 Mb ( 159, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 159, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Restart after Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -E L_3 Done Representation 2 1 modes -A_1 L_1 Done Representation 3 2 modes -E L_3 Done Representation 4 2 modes -A_1 L_1 Done PHONON : 0.50s CPU 0.53s WALL Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 -0.500000000 -0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.016756 [THz] = 67.271731 [cm-1] omega( 2) = 2.016756 [THz] = 67.271731 [cm-1] omega( 3) = 6.494388 [THz] = 216.629472 [cm-1] omega( 4) = 10.940885 [THz] = 364.948628 [cm-1] omega( 5) = 10.940885 [THz] = 364.948628 [cm-1] omega( 6) = 11.551673 [THz] = 385.322341 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.3 [cm-1] --> E L_3 omega( 3 - 3) = 216.6 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 12) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 166, 4) NL pseudopotentials 0.02 Mb ( 166, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 166, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Done Representation 2 1 modes -A_1 D_1 S_1 Done Representation 3 1 modes -B_1 D_3 S_3 Done Representation 4 1 modes -B_1 D_3 S_3 Done Representation 5 1 modes -B_2 D_4 S_4 Done Representation 6 1 modes -B_2 D_4 S_4 Done PHONON : 0.58s CPU 0.61s WALL Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 0.000000000 5 0.000000000 -0.500000000 0.000000000 6 0.000000000 0.000000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 2.421159 [THz] = 80.761169 [cm-1] omega( 2) = 2.421159 [THz] = 80.761169 [cm-1] omega( 3) = 4.606488 [THz] = 153.655894 [cm-1] omega( 4) = 10.666707 [THz] = 355.803048 [cm-1] omega( 5) = 10.666707 [THz] = 355.803048 [cm-1] omega( 6) = 12.371386 [THz] = 412.665024 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 2) = 80.8 [cm-1] --> B_1 D_3 S_3 omega( 1 - 2) = 80.8 [cm-1] --> B_2 D_4 S_4 omega( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 omega( 4 - 5) = 355.8 [cm-1] --> B_1 D_3 S_3 omega( 4 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 omega( 6 - 6) = 412.7 [cm-1] --> A_1 D_1 S_1 ************************************************************************** Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.67s CPU 0.70s WALL Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 0.750000000 -0.750000000 0.250000000 5 -0.250000000 -0.750000000 -0.750000000 6 -0.750000000 0.250000000 0.750000000 7 0.750000000 0.750000000 -0.250000000 8 -0.750000000 -0.750000000 -0.250000000 9 -0.750000000 0.750000000 0.250000000 10 0.750000000 0.250000000 -0.750000000 11 -0.250000000 0.750000000 0.750000000 12 0.250000000 0.750000000 -0.750000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 -0.750000000 0.750000000 -0.250000000 5 0.250000000 0.750000000 0.750000000 6 0.750000000 -0.250000000 -0.750000000 7 -0.750000000 -0.750000000 0.250000000 8 0.750000000 0.750000000 0.250000000 9 0.750000000 -0.750000000 -0.250000000 10 -0.750000000 -0.250000000 0.750000000 11 0.250000000 -0.750000000 -0.750000000 12 -0.250000000 -0.750000000 0.750000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 2.621013 [THz] = 87.427574 [cm-1] omega( 2) = 3.804601 [THz] = 126.907824 [cm-1] omega( 3) = 5.902910 [THz] = 196.899872 [cm-1] omega( 4) = 10.569002 [THz] = 352.543972 [cm-1] omega( 5) = 10.588660 [THz] = 353.199693 [cm-1] omega( 6) = 11.478108 [THz] = 382.868470 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 87.4 [cm-1] --> A'' omega( 2 - 2) = 126.9 [cm-1] --> A' omega( 3 - 3) = 196.9 [cm-1] --> A' omega( 4 - 4) = 352.5 [cm-1] --> A'' omega( 5 - 5) = 353.2 [cm-1] --> A' omega( 6 - 6) = 382.9 [cm-1] --> A' ************************************************************************** Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Done Representation 2 1 modes -A' Done Representation 3 1 modes -A' Done Representation 4 1 modes -A' Done Representation 5 1 modes -A'' Done Representation 6 1 modes -A'' Done PHONON : 0.76s CPU 0.79s WALL Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 0.500000000 -0.500000000 0.000000000 5 0.000000000 -0.500000000 -0.500000000 6 -0.500000000 0.000000000 0.500000000 7 0.500000000 0.500000000 0.000000000 8 -0.500000000 -0.500000000 0.000000000 9 -0.500000000 0.500000000 0.000000000 10 0.500000000 0.000000000 -0.500000000 11 0.000000000 0.500000000 0.500000000 12 0.000000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 2.515010 [THz] = 83.891700 [cm-1] omega( 2) = 3.827065 [THz] = 127.657144 [cm-1] omega( 3) = 5.424680 [THz] = 180.947837 [cm-1] omega( 4) = 10.719566 [THz] = 357.566239 [cm-1] omega( 5) = 10.737642 [THz] = 358.169194 [cm-1] omega( 6) = 11.303114 [THz] = 377.031286 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 83.9 [cm-1] --> A'' omega( 2 - 2) = 127.7 [cm-1] --> A' omega( 3 - 3) = 180.9 [cm-1] --> A' omega( 4 - 4) = 357.6 [cm-1] --> A' omega( 5 - 5) = 358.2 [cm-1] --> A'' omega( 6 - 6) = 377.0 [cm-1] --> A' ************************************************************************** Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 Done Representation 2 1 modes -B_2 X_3 W_2 Done Representation 3 2 modes -E X_5 W_3 Done Representation 4 2 modes -E X_5 W_3 Done PHONON : 0.84s CPU 0.88s WALL Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.844755 [THz] = 94.890829 [cm-1] omega( 2) = 2.844755 [THz] = 94.890829 [cm-1] omega( 3) = 6.564972 [THz] = 218.983879 [cm-1] omega( 4) = 10.442991 [THz] = 348.340686 [cm-1] omega( 5) = 10.442991 [THz] = 348.340686 [cm-1] omega( 6) = 12.206782 [THz] = 407.174420 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.2 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 8) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 9) = ( 0.7500000 0.2500000 0.2500000), wk = 0.2500000 k( 10) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 182, 4) NL pseudopotentials 0.02 Mb ( 182, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 182, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 Done Representation 2 1 modes -B W_3 Done Representation 3 1 modes -B W_3 Done Representation 4 1 modes -E W_4 Done Representation 5 1 modes -E W_4 Done Representation 6 1 modes -E* W_2 Done PHONON : 0.92s CPU 0.96s WALL Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.500000000 1.000000000 0.000000000 3 0.000000000 -1.000000000 -0.500000000 4 0.000000000 1.000000000 0.500000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.747075 [THz] = 124.988972 [cm-1] omega( 2) = 4.016808 [THz] = 133.986287 [cm-1] omega( 3) = 5.965879 [THz] = 199.000306 [cm-1] omega( 4) = 10.537214 [THz] = 351.483633 [cm-1] omega( 5) = 10.644697 [THz] = 355.068872 [cm-1] omega( 6) = 10.758855 [THz] = 358.876784 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.0 [cm-1] --> E W_4 omega( 3 - 3) = 199.0 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.1 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.35s CPU 0.36s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.03s CPU 0.02s WALL ( 7 calls) Called by electrons: v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: Called by *egterg: Called by h_psi: General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 24 calls) PHONON : 0.93s CPU 0.97s WALL INITIALIZATION: phq_setup : 0.09s CPU 0.09s WALL ( 8 calls) init_vloc : 0.01s CPU 0.01s WALL ( 8 calls) init_us_1 : 0.16s CPU 0.16s WALL ( 8 calls) DYNAMICAL MATRIX: phqscf : 0.00s CPU 0.00s WALL ( 8 calls) dynmatrix : 0.06s CPU 0.06s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) phqscf : 0.00s CPU 0.00s WALL ( 8 calls) General routines fft : 0.00s CPU 0.00s WALL ( 24 calls) PHonon/examples/Image_example/reference/matdyn.out0000644000175000017500000000152012341332531020670 0ustar mbamba Program MATDYN v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 6:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 MATDYN : 0.01s CPU 0.02s WALL This run was terminated on: 14: 6:28 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/out.2_00000644000175000017500000012154212341332531017763 0ustar mbamba Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 2 and my work is about 84 scf runs. I calculate: q point number 5, representations: 5 6 q point number 6, representations: 0 1 2 3 4 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph2/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 4.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 1.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 1.5000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 1.0000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000 0.0000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 0.5000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000-0.5000 1.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 1.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 1.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 0.0000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.5000 1.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 0.0000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 0.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 1.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 1.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 1.0000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 1.0000 band energies (ev): -6.9797 5.1761 5.1761 5.1761 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Compute atoms: 1, 2, PHONON : 1.39s CPU 6.41s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7.4 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-05 iter # 2 total cpu time : 8.8 secs av.it.: 8.4 thresh= 0.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.199E-06 iter # 3 total cpu time : 10.3 secs av.it.: 8.2 thresh= 0.446E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-09 iter # 4 total cpu time : 11.7 secs av.it.: 7.8 thresh= 0.259E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.180E-10 iter # 5 total cpu time : 13.0 secs av.it.: 7.5 thresh= 0.425E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 14.3 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-04 iter # 2 total cpu time : 15.7 secs av.it.: 8.4 thresh= 0.320E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 3 total cpu time : 17.1 secs av.it.: 8.2 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.397E-09 iter # 4 total cpu time : 18.5 secs av.it.: 8.1 thresh= 0.199E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.143E-10 iter # 5 total cpu time : 19.9 secs av.it.: 8.2 thresh= 0.378E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.567E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph2/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 7.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 8.7 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 5.37s CPU 25.06s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 26.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.207E-03 iter # 2 total cpu time : 27.6 secs av.it.: 8.7 thresh= 0.144E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.732E-03 iter # 3 total cpu time : 28.9 secs av.it.: 7.6 thresh= 0.271E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-05 iter # 4 total cpu time : 30.4 secs av.it.: 8.3 thresh= 0.128E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.528E-08 iter # 5 total cpu time : 31.9 secs av.it.: 8.5 thresh= 0.727E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.399E-09 iter # 6 total cpu time : 33.3 secs av.it.: 8.6 thresh= 0.200E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.121E-10 iter # 7 total cpu time : 34.8 secs av.it.: 8.3 thresh= 0.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.120E-11 iter # 8 total cpu time : 36.4 secs av.it.: 8.3 thresh= 0.110E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.673E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 37.9 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-04 iter # 2 total cpu time : 39.8 secs av.it.: 8.7 thresh= 0.502E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.911E-04 iter # 3 total cpu time : 41.5 secs av.it.: 7.5 thresh= 0.954E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.157E-06 iter # 4 total cpu time : 43.4 secs av.it.: 8.6 thresh= 0.396E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-08 iter # 5 total cpu time : 45.3 secs av.it.: 8.6 thresh= 0.468E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.158E-09 iter # 6 total cpu time : 47.2 secs av.it.: 8.6 thresh= 0.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.219E-10 iter # 7 total cpu time : 49.1 secs av.it.: 8.6 thresh= 0.468E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.603E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 50.7 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-03 iter # 2 total cpu time : 52.6 secs av.it.: 8.8 thresh= 0.166E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-02 iter # 3 total cpu time : 54.2 secs av.it.: 7.5 thresh= 0.316E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 4 total cpu time : 56.0 secs av.it.: 8.7 thresh= 0.104E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-08 iter # 5 total cpu time : 57.6 secs av.it.: 8.2 thresh= 0.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-09 iter # 6 total cpu time : 59.3 secs av.it.: 8.5 thresh= 0.206E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.927E-11 iter # 7 total cpu time : 60.8 secs av.it.: 8.6 thresh= 0.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.230E-11 iter # 8 total cpu time : 62.3 secs av.it.: 8.4 thresh= 0.152E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E-11 iter # 9 total cpu time : 63.7 secs av.it.: 7.5 thresh= 0.196E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.625E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 64.9 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.690E-04 iter # 2 total cpu time : 66.4 secs av.it.: 8.5 thresh= 0.831E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.223E-03 iter # 3 total cpu time : 67.7 secs av.it.: 7.5 thresh= 0.149E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.509E-06 iter # 4 total cpu time : 69.2 secs av.it.: 8.2 thresh= 0.713E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.424E-08 iter # 5 total cpu time : 70.6 secs av.it.: 8.0 thresh= 0.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.799E-10 iter # 6 total cpu time : 71.9 secs av.it.: 8.8 thresh= 0.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-10 iter # 7 total cpu time : 73.2 secs av.it.: 8.7 thresh= 0.394E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.10s CPU 0.44s WALL ( 2 calls) electrons : 1.60s CPU 7.66s WALL ( 2 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.01s CPU 0.03s WALL ( 2 calls) Called by electrons: c_bands : 1.60s CPU 7.66s WALL ( 2 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 3 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.14s WALL ( 1080 calls) cegterg : 1.35s CPU 6.50s WALL ( 80 calls) Called by *egterg: h_psi : 1.26s CPU 6.01s WALL ( 1068 calls) g_psi : 0.00s CPU 0.02s WALL ( 908 calls) cdiaghg : 0.15s CPU 0.64s WALL ( 988 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.20s WALL ( 8647 calls) General routines calbec : 0.92s CPU 4.51s WALL ( 16986 calls) fft : 0.04s CPU 0.25s WALL ( 133 calls) ffts : 0.04s CPU 0.26s WALL ( 156 calls) fftw : 10.38s CPU 51.99s WALL ( 75438 calls) davcio : 0.02s CPU 0.23s WALL ( 4568 calls) Parallel routines fft_scatter : 9.15s CPU 46.52s WALL ( 75727 calls) PHONON : 0m14.73s CPU 1m13.28s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.11s WALL ( 2 calls) phq_init : 0.10s CPU 0.44s WALL ( 2 calls) phq_init : 0.10s CPU 0.44s WALL ( 2 calls) init_vloc : 0.00s CPU 0.03s WALL ( 3 calls) init_us_1 : 0.06s CPU 0.27s WALL ( 3 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.06s WALL ( 1 calls) phqscf : 12.26s CPU 61.82s WALL ( 2 calls) dynmatrix : 10.44s CPU 53.24s WALL ( 1 calls) phqscf : 12.26s CPU 61.82s WALL ( 2 calls) solve_linter : 12.16s CPU 61.42s WALL ( 6 calls) drhodv : 0.05s CPU 0.24s WALL ( 6 calls) dynmat0 : 0.01s CPU 0.06s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) phqscf : 12.26s CPU 61.82s WALL ( 2 calls) solve_linter : 12.16s CPU 61.42s WALL ( 6 calls) solve_linter : 12.16s CPU 61.42s WALL ( 6 calls) dvqpsi_us : 0.18s CPU 0.95s WALL ( 120 calls) ortho : 0.07s CPU 0.33s WALL ( 820 calls) cgsolve : 9.60s CPU 48.57s WALL ( 820 calls) incdrhoscf : 0.94s CPU 4.80s WALL ( 820 calls) vpsifft : 0.95s CPU 4.71s WALL ( 700 calls) dv_of_drho : 0.04s CPU 0.24s WALL ( 41 calls) mix_pot : 0.03s CPU 0.23s WALL ( 41 calls) psymdvscf : 0.03s CPU 0.06s WALL ( 41 calls) dvqpsi_us : 0.18s CPU 0.95s WALL ( 120 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 120 calls) cgsolve : 9.60s CPU 48.57s WALL ( 820 calls) ch_psi : 9.08s CPU 45.79s WALL ( 7579 calls) ch_psi : 9.08s CPU 45.79s WALL ( 7579 calls) h_psiq : 8.07s CPU 40.60s WALL ( 7579 calls) last : 0.99s CPU 5.08s WALL ( 7579 calls) h_psiq : 8.07s CPU 40.60s WALL ( 7579 calls) firstfft : 2.74s CPU 13.84s WALL ( 27021 calls) secondfft : 4.67s CPU 23.58s WALL ( 27021 calls) add_vuspsi : 0.04s CPU 0.20s WALL ( 8647 calls) incdrhoscf : 0.94s CPU 4.80s WALL ( 820 calls) General routines calbec : 0.92s CPU 4.51s WALL ( 16986 calls) fft : 0.04s CPU 0.25s WALL ( 133 calls) ffts : 0.04s CPU 0.26s WALL ( 156 calls) fftw : 10.38s CPU 51.99s WALL ( 75438 calls) davcio : 0.02s CPU 0.23s WALL ( 4568 calls) write_rec : 0.28s CPU 0.91s WALL ( 47 calls) PHonon/examples/Image_example/reference/alas.ph.out0000644000175000017500000016505712341332531020742 0ustar mbamba Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 0 and my work is about 87 scf runs. I calculate: q point number 1, representations: 0 1 2 q point number 2, representations: 0 1 2 3 4 q point number 3, representations: 0 1 2 3 4 q point number 4, representations: 0 1 2 3 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.42s CPU 1.85s WALL Electric Fields Calculation iter # 1 total cpu time : 3.0 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.133E-05 iter # 2 total cpu time : 3.6 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-07 iter # 3 total cpu time : 4.2 secs av.it.: 9.5 thresh= 0.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.640E-09 iter # 4 total cpu time : 4.8 secs av.it.: 9.8 thresh= 0.253E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.311E-11 iter # 5 total cpu time : 5.4 secs av.it.: 9.2 thresh= 0.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.0 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.466E-06 iter # 2 total cpu time : 6.8 secs av.it.: 9.7 thresh= 0.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.227E-07 iter # 3 total cpu time : 7.4 secs av.it.: 9.7 thresh= 0.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.380E-10 iter # 4 total cpu time : 8.0 secs av.it.: 9.5 thresh= 0.616E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.718E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 8.5 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-07 iter # 2 total cpu time : 9.1 secs av.it.: 9.8 thresh= 0.171E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.326E-09 iter # 3 total cpu time : 9.7 secs av.it.: 9.5 thresh= 0.181E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.301E-10 iter # 4 total cpu time : 10.3 secs av.it.: 9.5 thresh= 0.549E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-11 iter # 5 total cpu time : 10.9 secs av.it.: 9.5 thresh= 0.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.463E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.744199422 0.000000000 0.000000000 ) ( 0.000000000 13.744199422 -0.000000000 ) ( 0.000000000 -0.000000000 13.744199422 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88265 -0.00000 0.00000 ) Ey ( -0.00000 1.88265 0.00000 ) Ez ( 0.00000 -0.00000 1.88265 ) atom 2 As Ex ( -3.23374 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23374 0.00000 ) Ez ( -0.00000 0.00000 -3.23374 ) Effective charges (d P / du) in cartesian axis atom 1 Al Px ( 1.88284 0.00000 0.00000 ) Py ( 0.00000 1.88284 -0.00000 ) Pz ( 0.00000 -0.00000 1.88284 ) atom 2 As Px ( -3.23837 0.00000 -0.00000 ) Py ( -0.00000 -3.23837 0.00000 ) Pz ( -0.00000 0.00000 -3.23837 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.164764 [THz] = 5.495924 [cm-1] omega( 2) = 0.164764 [THz] = 5.495924 [cm-1] omega( 3) = 0.164764 [THz] = 5.495924 [cm-1] omega( 4) = 11.258797 [THz] = 375.553058 [cm-1] omega( 5) = 11.258797 [THz] = 375.553058 [cm-1] omega( 6) = 11.258797 [THz] = 375.553058 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = 5.5 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 375.6 [cm-1] --> T_2 G_15 P_4 I+R ************************************************************************** Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 5.8 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 2.0 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.5000 0.0000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.5000 0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.5000-0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.5000 0.0000-0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.0000 0.0000 0.0000 band energies (ev): -6.9797 5.1761 5.1761 5.1761 k =-0.7500-0.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.0000 0.0000 band energies (ev): -4.8216 -0.4470 2.9274 2.9274 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.0000 0.5000-0.5000 band energies (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.0000-1.0000 band energies (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.0000 0.0000 0.5000 band energies (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.5000 0.5000 0.5000 band energies (ev): -5.4218 -0.6403 4.3483 4.3483 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.01s CPU 13.74s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 14.3 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.308E-02 iter # 2 total cpu time : 15.0 secs av.it.: 7.6 thresh= 0.555E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-01 iter # 3 total cpu time : 15.6 secs av.it.: 6.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.632E-05 iter # 4 total cpu time : 16.3 secs av.it.: 7.2 thresh= 0.251E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.136E-06 iter # 5 total cpu time : 17.0 secs av.it.: 7.6 thresh= 0.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.319E-08 iter # 6 total cpu time : 17.6 secs av.it.: 7.0 thresh= 0.565E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.525E-09 iter # 7 total cpu time : 18.3 secs av.it.: 7.1 thresh= 0.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.374E-10 iter # 8 total cpu time : 18.9 secs av.it.: 7.2 thresh= 0.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.242E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 19.5 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.651E-03 iter # 2 total cpu time : 20.2 secs av.it.: 7.6 thresh= 0.255E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.593E-02 iter # 3 total cpu time : 20.9 secs av.it.: 6.2 thresh= 0.770E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.221E-06 iter # 4 total cpu time : 21.7 secs av.it.: 8.2 thresh= 0.470E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.823E-08 iter # 5 total cpu time : 22.4 secs av.it.: 8.1 thresh= 0.907E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.215E-08 iter # 6 total cpu time : 23.1 secs av.it.: 6.9 thresh= 0.464E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.289E-09 iter # 7 total cpu time : 23.8 secs av.it.: 7.5 thresh= 0.170E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.188E-10 iter # 8 total cpu time : 24.5 secs av.it.: 7.5 thresh= 0.433E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.437E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 25.7 secs av.it.: 5.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.131E-05 iter # 2 total cpu time : 27.3 secs av.it.: 9.3 thresh= 0.115E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.910E-07 iter # 3 total cpu time : 28.8 secs av.it.: 9.2 thresh= 0.302E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.889E-10 iter # 4 total cpu time : 30.4 secs av.it.: 9.2 thresh= 0.943E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-11 iter # 5 total cpu time : 32.0 secs av.it.: 9.1 thresh= 0.129E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.187E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 33.1 secs av.it.: 5.1 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-06 iter # 2 total cpu time : 34.6 secs av.it.: 9.4 thresh= 0.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.451E-08 iter # 3 total cpu time : 36.2 secs av.it.: 9.2 thresh= 0.672E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.132E-09 iter # 4 total cpu time : 37.7 secs av.it.: 9.1 thresh= 0.115E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.694E-11 iter # 5 total cpu time : 39.0 secs av.it.: 8.8 thresh= 0.263E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.113E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 1.761297 [THz] = 58.750539 [cm-1] omega( 2) = 1.761297 [THz] = 58.750539 [cm-1] omega( 3) = 4.534047 [THz] = 151.239520 [cm-1] omega( 4) = 11.004836 [THz] = 367.081815 [cm-1] omega( 5) = 11.004836 [THz] = 367.081815 [cm-1] omega( 6) = 12.136555 [THz] = 404.831896 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 58.8 [cm-1] --> E L_3 omega( 3 - 3) = 151.2 [cm-1] --> A_1 L_1 omega( 4 - 5) = 367.1 [cm-1] --> E L_3 omega( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 158, 4) NL pseudopotentials 0.02 Mb ( 158, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 158, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 8.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 3.6 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 8.78s CPU 40.84s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 41.1 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.357E-03 iter # 2 total cpu time : 41.5 secs av.it.: 8.2 thresh= 0.189E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.102E-02 iter # 3 total cpu time : 41.8 secs av.it.: 7.4 thresh= 0.320E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.527E-07 iter # 4 total cpu time : 42.2 secs av.it.: 8.0 thresh= 0.230E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.810E-08 iter # 5 total cpu time : 42.5 secs av.it.: 7.4 thresh= 0.900E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.428E-10 iter # 6 total cpu time : 42.9 secs av.it.: 8.4 thresh= 0.654E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.455E-11 iter # 7 total cpu time : 43.2 secs av.it.: 8.0 thresh= 0.213E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.809E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 43.6 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-04 iter # 2 total cpu time : 43.9 secs av.it.: 8.2 thresh= 0.762E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.145E-03 iter # 3 total cpu time : 44.3 secs av.it.: 7.4 thresh= 0.120E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-06 iter # 4 total cpu time : 44.6 secs av.it.: 7.6 thresh= 0.821E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.403E-08 iter # 5 total cpu time : 45.0 secs av.it.: 8.0 thresh= 0.635E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.715E-10 iter # 6 total cpu time : 45.3 secs av.it.: 8.4 thresh= 0.846E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-11 iter # 7 total cpu time : 45.7 secs av.it.: 8.2 thresh= 0.111E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.232E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 46.3 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-05 iter # 2 total cpu time : 47.0 secs av.it.: 9.0 thresh= 0.124E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-06 iter # 3 total cpu time : 47.8 secs av.it.: 9.0 thresh= 0.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.896E-10 iter # 4 total cpu time : 48.5 secs av.it.: 9.2 thresh= 0.946E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.697E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 49.0 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.148E-06 iter # 2 total cpu time : 49.8 secs av.it.: 9.0 thresh= 0.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.883E-08 iter # 3 total cpu time : 50.5 secs av.it.: 9.0 thresh= 0.940E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.147E-09 iter # 4 total cpu time : 51.3 secs av.it.: 9.1 thresh= 0.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.750E-11 iter # 5 total cpu time : 52.0 secs av.it.: 8.3 thresh= 0.274E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.262E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 2.016756 [THz] = 67.271731 [cm-1] omega( 2) = 2.016756 [THz] = 67.271731 [cm-1] omega( 3) = 6.494388 [THz] = 216.629472 [cm-1] omega( 4) = 10.940885 [THz] = 364.948628 [cm-1] omega( 5) = 10.940885 [THz] = 364.948628 [cm-1] omega( 6) = 11.551673 [THz] = 385.322341 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 67.3 [cm-1] --> E L_3 omega( 3 - 3) = 216.6 [cm-1] --> A_1 L_1 omega( 4 - 5) = 364.9 [cm-1] --> E L_3 omega( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 ************************************************************************** Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000 k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 8.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 6.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 Not done in this run Representation 5 1 modes -B_2 D_4 S_4 Not done in this run Representation 6 1 modes -B_2 D_4 S_4 Not done in this run Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 11.96s CPU 55.10s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 55.7 secs av.it.: 6.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.192E-02 iter # 2 total cpu time : 56.5 secs av.it.: 8.0 thresh= 0.438E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.160E-01 iter # 3 total cpu time : 57.2 secs av.it.: 7.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-05 iter # 4 total cpu time : 58.0 secs av.it.: 8.3 thresh= 0.145E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.255E-07 iter # 5 total cpu time : 58.8 secs av.it.: 8.8 thresh= 0.160E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.758E-10 iter # 6 total cpu time : 59.5 secs av.it.: 8.3 thresh= 0.870E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.115E-09 iter # 7 total cpu time : 60.2 secs av.it.: 7.0 thresh= 0.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.300E-10 iter # 8 total cpu time : 60.9 secs av.it.: 7.3 thresh= 0.548E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.351E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 61.6 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.375E-03 iter # 2 total cpu time : 62.3 secs av.it.: 7.9 thresh= 0.194E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.291E-02 iter # 3 total cpu time : 63.0 secs av.it.: 6.7 thresh= 0.539E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.564E-06 iter # 4 total cpu time : 63.7 secs av.it.: 7.8 thresh= 0.751E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.566E-08 iter # 5 total cpu time : 64.5 secs av.it.: 8.8 thresh= 0.752E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.536E-10 iter # 6 total cpu time : 65.2 secs av.it.: 8.3 thresh= 0.732E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.191E-10 iter # 7 total cpu time : 66.0 secs av.it.: 7.8 thresh= 0.437E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.418E-10 iter # 8 total cpu time : 66.6 secs av.it.: 7.1 thresh= 0.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 67.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 68.0 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 68.7 secs av.it.: 8.2 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 69.5 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 70.2 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.667E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 4 is not done init_run : 0.16s CPU 0.63s WALL ( 3 calls) electrons : 1.09s CPU 4.80s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.01s CPU 0.05s WALL ( 3 calls) Called by electrons: c_bands : 1.09s CPU 4.80s WALL ( 3 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.11s WALL ( 873 calls) cegterg : 0.94s CPU 4.08s WALL ( 54 calls) Called by *egterg: h_psi : 0.83s CPU 3.70s WALL ( 724 calls) g_psi : 0.00s CPU 0.01s WALL ( 616 calls) cdiaghg : 0.11s CPU 0.41s WALL ( 670 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.20s WALL ( 8808 calls) General routines calbec : 0.85s CPU 3.80s WALL ( 17740 calls) fft : 0.12s CPU 0.97s WALL ( 409 calls) ffts : 0.07s CPU 0.33s WALL ( 228 calls) fftw : 10.09s CPU 46.24s WALL ( 76688 calls) davcio : 0.01s CPU 0.30s WALL ( 4633 calls) Parallel routines fft_scatter : 9.06s CPU 41.42s WALL ( 77325 calls) PHONON : 0m15.34s CPU 1m10.33s WALL INITIALIZATION: phq_setup : 0.04s CPU 0.22s WALL ( 4 calls) phq_init : 0.19s CPU 0.75s WALL ( 4 calls) phq_init : 0.19s CPU 0.75s WALL ( 4 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.08s CPU 0.37s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.03s CPU 0.13s WALL ( 4 calls) phqscf : 12.38s CPU 57.21s WALL ( 4 calls) dynmatrix : 0.03s CPU 0.09s WALL ( 4 calls) phqscf : 12.38s CPU 57.21s WALL ( 4 calls) solve_linter : 12.25s CPU 56.62s WALL ( 13 calls) drhodv : 0.05s CPU 0.26s WALL ( 13 calls) dynmat0 : 0.03s CPU 0.13s WALL ( 4 calls) dynmat_us : 0.02s CPU 0.09s WALL ( 4 calls) d2ionq : 0.01s CPU 0.03s WALL ( 4 calls) dynmat_us : 0.02s CPU 0.09s WALL ( 4 calls) phqscf : 12.38s CPU 57.21s WALL ( 4 calls) solve_linter : 12.25s CPU 56.62s WALL ( 13 calls) solve_linter : 12.25s CPU 56.62s WALL ( 13 calls) dvqpsi_us : 0.23s CPU 1.07s WALL ( 150 calls) ortho : 0.05s CPU 0.31s WALL ( 862 calls) cgsolve : 9.59s CPU 44.44s WALL ( 862 calls) incdrhoscf : 0.93s CPU 4.47s WALL ( 856 calls) vpsifft : 0.91s CPU 3.97s WALL ( 688 calls) dv_of_drho : 0.13s CPU 0.97s WALL ( 131 calls) mix_pot : 0.07s CPU 0.57s WALL ( 84 calls) psymdvscf : 0.42s CPU 1.30s WALL ( 79 calls) dvqpsi_us : 0.23s CPU 1.07s WALL ( 150 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 150 calls) cgsolve : 9.59s CPU 44.44s WALL ( 862 calls) ch_psi : 9.17s CPU 42.20s WALL ( 8084 calls) ch_psi : 9.17s CPU 42.20s WALL ( 8084 calls) h_psiq : 8.07s CPU 37.60s WALL ( 8084 calls) last : 1.09s CPU 4.50s WALL ( 8084 calls) h_psiq : 8.07s CPU 37.60s WALL ( 8084 calls) firstfft : 2.55s CPU 13.59s WALL ( 28656 calls) secondfft : 4.95s CPU 21.08s WALL ( 28656 calls) add_vuspsi : 0.03s CPU 0.20s WALL ( 8808 calls) incdrhoscf : 0.93s CPU 4.47s WALL ( 856 calls) General routines calbec : 0.85s CPU 3.80s WALL ( 17740 calls) fft : 0.12s CPU 0.97s WALL ( 409 calls) ffts : 0.07s CPU 0.33s WALL ( 228 calls) fftw : 10.09s CPU 46.24s WALL ( 76688 calls) davcio : 0.01s CPU 0.30s WALL ( 4633 calls) write_rec : 0.50s CPU 1.85s WALL ( 97 calls) PHonon/examples/Image_example/reference/q2r.out0000644000175000017500000001060012341332531020077 0ustar mbamba Program Q2R v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 6:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74420 0.00000 0.00000 0.00000 13.74420 -0.00000 0.00000 -0.00000 13.74420 na= 1 1.88265 -0.00000 0.00000 -0.00000 1.88265 0.00000 0.00000 -0.00000 1.88265 na= 2 -3.23374 -0.00000 -0.00000 0.00000 -3.23374 0.00000 -0.00000 0.00000 -3.23374 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 -0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= 0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.03s CPU 0.03s WALL This run was terminated on: 14: 6:27 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/out.3_00000644000175000017500000014571312341332531017772 0ustar mbamba Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 3 and my work is about 87 scf runs. I calculate: q point number 6, representations: 5 6 q point number 7, representations: 0 1 2 3 4 q point number 8, representations: 0 1 2 3 4 5 6 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 7) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 17) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 22) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 23) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 4.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500 0.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.7500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.7500 0.7500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500 0.2500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 1.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.7500 0.7500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' Not done in this run Representation 2 1 modes -A' Not done in this run Representation 3 1 modes -A' Not done in this run Representation 4 1 modes -A' Not done in this run Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Compute atoms: 1, 2, PHONON : 1.43s CPU 6.51s WALL Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7.5 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.675E-06 iter # 2 total cpu time : 8.9 secs av.it.: 8.5 thresh= 0.822E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.496E-07 iter # 3 total cpu time : 10.3 secs av.it.: 8.2 thresh= 0.223E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-09 iter # 4 total cpu time : 11.7 secs av.it.: 7.8 thresh= 0.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.252E-10 iter # 5 total cpu time : 12.9 secs av.it.: 7.4 thresh= 0.502E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.427E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 14.2 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.650E-05 iter # 2 total cpu time : 15.6 secs av.it.: 8.4 thresh= 0.255E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.618E-06 iter # 3 total cpu time : 16.9 secs av.it.: 8.1 thresh= 0.786E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-09 iter # 4 total cpu time : 18.3 secs av.it.: 7.9 thresh= 0.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.117E-10 iter # 5 total cpu time : 19.7 secs av.it.: 7.9 thresh= 0.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.689E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.5000000 k( 6) = ( 0.2500000 -1.7500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 7.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 5.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.7500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.58s CPU 21.17s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 21.4 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-03 iter # 2 total cpu time : 21.7 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.248E-03 iter # 3 total cpu time : 22.0 secs av.it.: 8.0 thresh= 0.157E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.287E-08 iter # 4 total cpu time : 22.2 secs av.it.: 8.7 thresh= 0.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.122E-09 iter # 5 total cpu time : 22.5 secs av.it.: 8.3 thresh= 0.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.639E-11 iter # 6 total cpu time : 22.7 secs av.it.: 8.3 thresh= 0.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.674E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 23.0 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 2 total cpu time : 23.2 secs av.it.: 8.7 thresh= 0.367E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.754E-05 iter # 3 total cpu time : 23.5 secs av.it.: 8.0 thresh= 0.275E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.182E-07 iter # 4 total cpu time : 23.7 secs av.it.: 8.3 thresh= 0.135E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.178E-09 iter # 5 total cpu time : 24.0 secs av.it.: 7.7 thresh= 0.133E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.100E-11 iter # 6 total cpu time : 24.2 secs av.it.: 8.0 thresh= 0.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 24.7 secs av.it.: 6.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.367E-05 iter # 2 total cpu time : 25.3 secs av.it.: 9.5 thresh= 0.192E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-06 iter # 3 total cpu time : 25.8 secs av.it.: 9.3 thresh= 0.915E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-09 iter # 4 total cpu time : 26.3 secs av.it.: 9.3 thresh= 0.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.202E-11 iter # 5 total cpu time : 26.8 secs av.it.: 9.0 thresh= 0.142E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 27.2 secs av.it.: 5.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.582E-06 iter # 2 total cpu time : 27.7 secs av.it.: 9.5 thresh= 0.763E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 28.2 secs av.it.: 9.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-09 iter # 4 total cpu time : 28.7 secs av.it.: 9.0 thresh= 0.135E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.175E-11 iter # 5 total cpu time : 29.2 secs av.it.: 9.3 thresh= 0.132E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.236E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 2.844755 [THz] = 94.890829 [cm-1] omega( 2) = 2.844755 [THz] = 94.890829 [cm-1] omega( 3) = 6.564972 [THz] = 218.983879 [cm-1] omega( 4) = 10.442991 [THz] = 348.340686 [cm-1] omega( 5) = 10.442991 [THz] = 348.340686 [cm-1] omega( 6) = 12.206782 [THz] = 407.174420 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 omega( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 omega( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 omega( 6 - 6) = 407.2 [cm-1] --> B_2 X_3 W_2 ************************************************************************** Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 10) = ( -0.7500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 179, 4) NL pseudopotentials 0.02 Mb ( 179, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 179, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph3/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 7.6 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 7.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-0.7500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 6.88s CPU 31.68s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 32.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.699E-04 iter # 2 total cpu time : 32.8 secs av.it.: 9.3 thresh= 0.836E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.744E-04 iter # 3 total cpu time : 33.4 secs av.it.: 8.3 thresh= 0.863E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.784E-09 iter # 4 total cpu time : 34.0 secs av.it.: 9.0 thresh= 0.280E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.801E-10 iter # 5 total cpu time : 34.6 secs av.it.: 8.3 thresh= 0.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.181E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 35.1 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.501E-04 iter # 2 total cpu time : 35.9 secs av.it.: 9.0 thresh= 0.708E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.310E-04 iter # 3 total cpu time : 36.7 secs av.it.: 8.3 thresh= 0.556E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.522E-09 iter # 4 total cpu time : 37.5 secs av.it.: 8.5 thresh= 0.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.491E-10 iter # 5 total cpu time : 38.3 secs av.it.: 8.3 thresh= 0.701E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.951E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 38.9 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.590E-05 iter # 2 total cpu time : 39.7 secs av.it.: 9.0 thresh= 0.243E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.365E-05 iter # 3 total cpu time : 40.5 secs av.it.: 8.3 thresh= 0.191E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.851E-09 iter # 4 total cpu time : 41.3 secs av.it.: 8.0 thresh= 0.292E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.562E-10 iter # 5 total cpu time : 42.0 secs av.it.: 8.0 thresh= 0.749E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 42.7 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.773E-05 iter # 2 total cpu time : 43.5 secs av.it.: 9.1 thresh= 0.278E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.340E-05 iter # 3 total cpu time : 44.3 secs av.it.: 8.3 thresh= 0.184E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.981E-09 iter # 4 total cpu time : 45.0 secs av.it.: 8.3 thresh= 0.313E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 5 total cpu time : 45.8 secs av.it.: 8.3 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.462E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 46.5 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.282E-04 iter # 2 total cpu time : 47.3 secs av.it.: 9.1 thresh= 0.531E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.135E-04 iter # 3 total cpu time : 48.1 secs av.it.: 8.3 thresh= 0.368E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.156E-08 iter # 4 total cpu time : 48.9 secs av.it.: 8.8 thresh= 0.395E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.570E-10 iter # 5 total cpu time : 49.6 secs av.it.: 8.8 thresh= 0.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.116E-12 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 50.3 secs av.it.: 5.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.894E-05 iter # 2 total cpu time : 51.1 secs av.it.: 8.8 thresh= 0.299E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.613E-05 iter # 3 total cpu time : 51.8 secs av.it.: 8.3 thresh= 0.248E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.691E-08 iter # 4 total cpu time : 52.6 secs av.it.: 8.3 thresh= 0.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.798E-10 iter # 5 total cpu time : 53.4 secs av.it.: 8.0 thresh= 0.893E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 -1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 3.747075 [THz] = 124.988972 [cm-1] omega( 2) = 4.016808 [THz] = 133.986287 [cm-1] omega( 3) = 5.965879 [THz] = 199.000306 [cm-1] omega( 4) = 10.537214 [THz] = 351.483633 [cm-1] omega( 5) = 10.644697 [THz] = 355.068872 [cm-1] omega( 6) = 10.758855 [THz] = 358.876784 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: omega( 1 - 1) = 125.0 [cm-1] --> B W_3 omega( 2 - 2) = 134.0 [cm-1] --> E W_4 omega( 3 - 3) = 199.0 [cm-1] --> A W_1 omega( 4 - 4) = 351.5 [cm-1] --> B W_3 omega( 5 - 5) = 355.1 [cm-1] --> E* W_2 omega( 6 - 6) = 358.9 [cm-1] --> E W_4 ************************************************************************** init_run : 0.16s CPU 0.64s WALL ( 3 calls) electrons : 1.25s CPU 5.86s WALL ( 3 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 3 calls) potinit : 0.01s CPU 0.05s WALL ( 3 calls) Called by electrons: c_bands : 1.25s CPU 5.86s WALL ( 3 calls) v_of_rho : 0.01s CPU 0.04s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.09s WALL ( 710 calls) cegterg : 1.08s CPU 4.97s WALL ( 62 calls) Called by *egterg: h_psi : 0.96s CPU 4.58s WALL ( 850 calls) g_psi : 0.00s CPU 0.01s WALL ( 726 calls) cdiaghg : 0.10s CPU 0.45s WALL ( 788 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.14s WALL ( 5783 calls) General routines calbec : 0.61s CPU 3.03s WALL ( 11330 calls) fft : 0.07s CPU 0.65s WALL ( 230 calls) ffts : 0.05s CPU 0.31s WALL ( 178 calls) fftw : 6.98s CPU 34.99s WALL ( 50298 calls) davcio : 0.00s CPU 0.20s WALL ( 3091 calls) Parallel routines fft_scatter : 6.34s CPU 31.95s WALL ( 50706 calls) PHONON : 10.89s CPU 53.50s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.14s WALL ( 3 calls) phq_init : 0.16s CPU 0.67s WALL ( 3 calls) phq_init : 0.16s CPU 0.67s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 4 calls) init_us_1 : 0.08s CPU 0.37s WALL ( 4 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.07s WALL ( 2 calls) phqscf : 8.58s CPU 43.16s WALL ( 3 calls) dynmatrix : 2.07s CPU 9.55s WALL ( 2 calls) phqscf : 8.58s CPU 43.16s WALL ( 3 calls) solve_linter : 8.45s CPU 42.59s WALL ( 12 calls) drhodv : 0.05s CPU 0.26s WALL ( 12 calls) dynmat0 : 0.01s CPU 0.07s WALL ( 2 calls) dynmat_us : 0.01s CPU 0.04s WALL ( 2 calls) d2ionq : 0.00s CPU 0.02s WALL ( 2 calls) dynmat_us : 0.01s CPU 0.04s WALL ( 2 calls) phqscf : 8.58s CPU 43.16s WALL ( 3 calls) solve_linter : 8.45s CPU 42.59s WALL ( 12 calls) solve_linter : 8.45s CPU 42.59s WALL ( 12 calls) dvqpsi_us : 0.17s CPU 0.86s WALL ( 106 calls) ortho : 0.05s CPU 0.22s WALL ( 536 calls) cgsolve : 6.33s CPU 32.04s WALL ( 536 calls) incdrhoscf : 0.62s CPU 3.25s WALL ( 536 calls) vpsifft : 0.61s CPU 2.94s WALL ( 430 calls) dv_of_drho : 0.07s CPU 0.65s WALL ( 72 calls) mix_pot : 0.04s CPU 0.35s WALL ( 62 calls) psymdvscf : 0.15s CPU 0.33s WALL ( 62 calls) dvqpsi_us : 0.17s CPU 0.86s WALL ( 106 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 106 calls) cgsolve : 6.33s CPU 32.04s WALL ( 536 calls) ch_psi : 6.01s CPU 30.29s WALL ( 4933 calls) ch_psi : 6.01s CPU 30.29s WALL ( 4933 calls) h_psiq : 5.31s CPU 26.89s WALL ( 4933 calls) last : 0.69s CPU 3.32s WALL ( 4933 calls) h_psiq : 5.31s CPU 26.89s WALL ( 4933 calls) firstfft : 1.73s CPU 9.30s WALL ( 17601 calls) secondfft : 3.18s CPU 15.50s WALL ( 17601 calls) add_vuspsi : 0.02s CPU 0.14s WALL ( 5783 calls) incdrhoscf : 0.62s CPU 3.25s WALL ( 536 calls) General routines calbec : 0.61s CPU 3.03s WALL ( 11330 calls) fft : 0.07s CPU 0.65s WALL ( 230 calls) ffts : 0.05s CPU 0.31s WALL ( 178 calls) fftw : 6.98s CPU 34.99s WALL ( 50298 calls) davcio : 0.00s CPU 0.20s WALL ( 3091 calls) write_rec : 0.41s CPU 1.38s WALL ( 74 calls) PHonon/examples/Image_example/reference/alas.scf.out0000644000175000017500000002543312341332531021077 0ustar mbamba Program PWSCF v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14: 5: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 157, 4) NL pseudopotentials 0.02 Mb ( 157, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 157, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.49 Mb ( 4000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.4 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.97731578 Ry Harris-Foulkes estimate = -17.00947402 Ry estimated scf accuracy < 0.07330286 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98748643 Ry Harris-Foulkes estimate = -16.98977476 Ry estimated scf accuracy < 0.00533810 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98876481 Ry Harris-Foulkes estimate = -16.98878218 Ry estimated scf accuracy < 0.00026520 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877360 Ry Harris-Foulkes estimate = -16.98877706 Ry estimated scf accuracy < 0.00000662 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877670 Ry Harris-Foulkes estimate = -16.98877687 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3572 1.7036 4.6972 4.6972 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1816 -0.0414 2.3127 3.5087 ! total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42291844 Ry hartree contribution = 1.56208898 Ry xc contribution = -4.83631829 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.09 -0.00003459 0.00000000 0.00000000 -5.09 0.00 0.00 0.00000000 -0.00003459 -0.00000000 0.00 -5.09 -0.00 0.00000000 -0.00000000 -0.00003459 0.00 -0.00 -5.09 Writing output data file alas.save init_run : 0.06s CPU 0.06s WALL ( 1 calls) electrons : 0.10s CPU 0.11s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.06s CPU 0.06s WALL ( 8 calls) sum_band : 0.01s CPU 0.02s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls) cegterg : 0.06s CPU 0.06s WALL ( 16 calls) Called by *egterg: h_psi : 0.05s CPU 0.06s WALL ( 49 calls) g_psi : 0.00s CPU 0.00s WALL ( 31 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 45 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 53 calls) fft : 0.01s CPU 0.01s WALL ( 38 calls) fftw : 0.05s CPU 0.05s WALL ( 454 calls) davcio : 0.00s CPU 0.00s WALL ( 54 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 492 calls) PWSCF : 0.26s CPU 0.28s WALL This run was terminated on: 14: 5: 9 5Aug2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Image_example/reference/out.1_00000644000175000017500000011507012341332531017761 0ustar mbamba Program PHONON v.5.0.1 (svn rev. 9247) starts on 5Aug2012 at 14:31:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 8 processors path-images division: nimage = 4 R & G space division: proc/pool = 2 Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Image parallelization. There are 4 images and 38 representations The estimated total work is 336 self-consistent (scf) runs I am image number 1 and my work is about 78 scf runs. I calculate: q point number 4, representations: 4 5 6 q point number 5, representations: 0 1 2 3 4 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 14) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 15) = ( 0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 16) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 166, 4) NL pseudopotentials 0.02 Mb ( 166, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 166, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 4.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 2.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500 0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k =-0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500 0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 1.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.2500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.2500 0.7500-0.7500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 0.7500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500 1.2500 0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.7500-0.2500 band energies (ev): -5.1819 -0.0415 2.3125 3.5086 k =-0.2500-0.2500-0.2500 band energies (ev): -6.3575 1.7035 4.6970 4.6970 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 Not done in this run Representation 2 1 modes -A_1 D_1 S_1 Not done in this run Representation 3 1 modes -B_1 D_3 S_3 Not done in this run Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Compute atoms: 1, 2, PHONON : 1.05s CPU 4.70s WALL Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 5.3 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 6.4 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 7.2 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 8.1 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 8.9 secs av.it.: 7.8 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 9.6 secs av.it.: 4.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-05 iter # 2 total cpu time : 10.4 secs av.it.: 8.4 thresh= 0.105E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-06 iter # 3 total cpu time : 11.3 secs av.it.: 8.3 thresh= 0.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.660E-09 iter # 4 total cpu time : 12.1 secs av.it.: 7.9 thresh= 0.257E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-10 iter # 5 total cpu time : 12.9 secs av.it.: 7.9 thresh= 0.460E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.384E-14 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 13.8 secs av.it.: 5.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.877E-05 iter # 2 total cpu time : 14.6 secs av.it.: 8.4 thresh= 0.296E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.118E-05 iter # 3 total cpu time : 15.4 secs av.it.: 8.1 thresh= 0.109E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.385E-09 iter # 4 total cpu time : 16.3 secs av.it.: 8.0 thresh= 0.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-10 iter # 5 total cpu time : 17.1 secs av.it.: 8.2 thresh= 0.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.669E-13 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 0 is not done Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 19) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 20) = ( 1.0000000 -0.5000000 0.0000000), wk = 0.0000000 k( 21) = ( 0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 22) = ( 1.0000000 -1.0000000 0.5000000), wk = 0.0000000 k( 23) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 24) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 25) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 26) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/dalcorso_sissa/tmp/_ph1/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 7.5 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 6.8 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3575 1.7035 4.6970 4.6970 k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k = 0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 0.0000 ( 308 PWs) bands (ev): -4.7852 -0.0517 1.7949 2.1910 k = 0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 0.5000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev): -6.1430 1.9396 3.7847 3.7847 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4218 -0.6403 4.3483 4.3483 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8216 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev): -5.5287 0.5005 2.1485 4.2663 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1819 -0.0415 2.3125 3.5086 k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev): -6.9797 5.1761 5.1761 5.1761 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4063 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/dalcorso_sissa/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' Not done in this run Representation 6 1 modes -A'' Not done in this run Compute atoms: 1, 2, Alpha used in Ewald sum = 0.7000 PHONON : 4.76s CPU 22.01s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23.2 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-03 iter # 2 total cpu time : 24.8 secs av.it.: 8.7 thresh= 0.104E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.231E-03 iter # 3 total cpu time : 26.1 secs av.it.: 7.8 thresh= 0.152E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-05 iter # 4 total cpu time : 27.6 secs av.it.: 8.4 thresh= 0.102E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.753E-08 iter # 5 total cpu time : 29.0 secs av.it.: 8.7 thresh= 0.868E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.606E-09 iter # 6 total cpu time : 30.5 secs av.it.: 8.6 thresh= 0.246E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.991E-11 iter # 7 total cpu time : 32.1 secs av.it.: 8.5 thresh= 0.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.320E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 33.2 secs av.it.: 5.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.325E-04 iter # 2 total cpu time : 34.7 secs av.it.: 8.8 thresh= 0.570E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.642E-04 iter # 3 total cpu time : 36.1 secs av.it.: 7.8 thresh= 0.801E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.265E-06 iter # 4 total cpu time : 37.4 secs av.it.: 8.3 thresh= 0.515E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.388E-08 iter # 5 total cpu time : 38.7 secs av.it.: 8.5 thresh= 0.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-09 iter # 6 total cpu time : 40.1 secs av.it.: 8.7 thresh= 0.166E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-10 iter # 7 total cpu time : 41.4 secs av.it.: 8.7 thresh= 0.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.755E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 42.5 secs av.it.: 6.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.154E-03 iter # 2 total cpu time : 43.9 secs av.it.: 8.7 thresh= 0.124E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.332E-03 iter # 3 total cpu time : 45.1 secs av.it.: 7.8 thresh= 0.182E-02 alpha_mix = 0.700 |ddv_scf|^2 = 0.112E-05 iter # 4 total cpu time : 46.5 secs av.it.: 8.4 thresh= 0.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.636E-08 iter # 5 total cpu time : 47.8 secs av.it.: 8.8 thresh= 0.798E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.559E-09 iter # 6 total cpu time : 49.2 secs av.it.: 8.5 thresh= 0.236E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.126E-10 iter # 7 total cpu time : 50.5 secs av.it.: 8.4 thresh= 0.355E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.305E-12 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 51.5 secs av.it.: 5.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.954E-05 iter # 2 total cpu time : 52.9 secs av.it.: 8.8 thresh= 0.309E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.111E-04 iter # 3 total cpu time : 54.1 secs av.it.: 8.2 thresh= 0.333E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.392E-06 iter # 4 total cpu time : 55.4 secs av.it.: 8.2 thresh= 0.626E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.296E-08 iter # 5 total cpu time : 56.7 secs av.it.: 8.6 thresh= 0.544E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.211E-09 iter # 6 total cpu time : 58.0 secs av.it.: 8.6 thresh= 0.145E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.107E-10 iter # 7 total cpu time : 59.3 secs av.it.: 8.6 thresh= 0.327E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.257E-12 End of self-consistent calculation Convergence has been achieved Not diagonalizing because representation 5 is not done init_run : 0.10s CPU 0.43s WALL ( 2 calls) electrons : 1.27s CPU 5.90s WALL ( 2 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 2 calls) potinit : 0.01s CPU 0.03s WALL ( 2 calls) Called by electrons: c_bands : 1.27s CPU 5.90s WALL ( 2 calls) v_of_rho : 0.01s CPU 0.03s WALL ( 3 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.12s WALL ( 972 calls) cegterg : 1.09s CPU 5.01s WALL ( 64 calls) Called by *egterg: h_psi : 0.99s CPU 4.63s WALL ( 848 calls) g_psi : 0.01s CPU 0.01s WALL ( 720 calls) cdiaghg : 0.11s CPU 0.46s WALL ( 784 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.18s WALL ( 7722 calls) General routines calbec : 0.74s CPU 3.51s WALL ( 15308 calls) fft : 0.04s CPU 0.28s WALL ( 139 calls) ffts : 0.05s CPU 0.26s WALL ( 158 calls) fftw : 9.02s CPU 41.38s WALL ( 67616 calls) davcio : 0.00s CPU 0.20s WALL ( 4126 calls) Parallel routines fft_scatter : 8.01s CPU 36.55s WALL ( 67913 calls) PHONON : 12.94s CPU 59.40s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.10s WALL ( 2 calls) phq_init : 0.10s CPU 0.42s WALL ( 2 calls) phq_init : 0.10s CPU 0.42s WALL ( 2 calls) init_vloc : 0.00s CPU 0.01s WALL ( 3 calls) init_us_1 : 0.06s CPU 0.27s WALL ( 3 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.07s WALL ( 1 calls) phqscf : 10.81s CPU 49.88s WALL ( 2 calls) dynmatrix : 9.25s CPU 42.19s WALL ( 1 calls) phqscf : 10.81s CPU 49.88s WALL ( 2 calls) solve_linter : 10.72s CPU 49.47s WALL ( 7 calls) drhodv : 0.05s CPU 0.21s WALL ( 7 calls) dynmat0 : 0.02s CPU 0.07s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.05s WALL ( 1 calls) phqscf : 10.81s CPU 49.88s WALL ( 2 calls) solve_linter : 10.72s CPU 49.47s WALL ( 7 calls) solve_linter : 10.72s CPU 49.47s WALL ( 7 calls) dvqpsi_us : 0.18s CPU 0.82s WALL ( 116 calls) ortho : 0.06s CPU 0.26s WALL ( 740 calls) cgsolve : 8.39s CPU 38.70s WALL ( 740 calls) incdrhoscf : 0.79s CPU 3.84s WALL ( 740 calls) vpsifft : 0.84s CPU 3.73s WALL ( 624 calls) dv_of_drho : 0.04s CPU 0.27s WALL ( 43 calls) mix_pot : 0.03s CPU 0.21s WALL ( 43 calls) psymdvscf : 0.04s CPU 0.08s WALL ( 43 calls) dvqpsi_us : 0.18s CPU 0.82s WALL ( 116 calls) dvqpsi_us_on : 0.00s CPU 0.01s WALL ( 116 calls) cgsolve : 8.39s CPU 38.70s WALL ( 740 calls) ch_psi : 7.98s CPU 36.76s WALL ( 6874 calls) ch_psi : 7.98s CPU 36.76s WALL ( 6874 calls) h_psiq : 7.07s CPU 32.70s WALL ( 6874 calls) last : 0.89s CPU 3.96s WALL ( 6874 calls) h_psiq : 7.07s CPU 32.70s WALL ( 6874 calls) firstfft : 2.21s CPU 11.63s WALL ( 24590 calls) secondfft : 4.34s CPU 18.39s WALL ( 24590 calls) add_vuspsi : 0.03s CPU 0.18s WALL ( 7722 calls) incdrhoscf : 0.79s CPU 3.84s WALL ( 740 calls) General routines calbec : 0.74s CPU 3.51s WALL ( 15308 calls) fft : 0.04s CPU 0.28s WALL ( 139 calls) ffts : 0.05s CPU 0.26s WALL ( 158 calls) fftw : 9.02s CPU 41.38s WALL ( 67616 calls) davcio : 0.00s CPU 0.20s WALL ( 4126 calls) write_rec : 0.31s CPU 0.98s WALL ( 50 calls) PHonon/examples/Image_example/reference/alas.phdos0000644000175000017500000002420712341332531020631 0ustar mbamba -0.7830E-05 0.0000E+00 0.1000E+01 0.6799E-06 0.2000E+01 0.2720E-05 0.3000E+01 0.6119E-05 0.4000E+01 0.1088E-04 0.5000E+01 0.1700E-04 0.6000E+01 0.2448E-04 0.7000E+01 0.3332E-04 0.8000E+01 0.4352E-04 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0.0000E+00 0.3280E+03 0.0000E+00 0.3290E+03 0.0000E+00 0.3300E+03 0.0000E+00 0.3310E+03 0.0000E+00 0.3320E+03 0.0000E+00 0.3330E+03 0.0000E+00 0.3340E+03 0.0000E+00 0.3350E+03 0.0000E+00 0.3360E+03 0.0000E+00 0.3370E+03 0.0000E+00 0.3380E+03 0.0000E+00 0.3390E+03 0.0000E+00 0.3400E+03 0.0000E+00 0.3410E+03 0.0000E+00 0.3420E+03 0.0000E+00 0.3430E+03 0.0000E+00 0.3440E+03 0.0000E+00 0.3450E+03 0.3789E-02 0.3460E+03 0.1593E-01 0.3470E+03 0.3644E-01 0.3480E+03 0.1291E+00 0.3490E+03 0.1007E+00 0.3500E+03 0.8487E-01 0.3510E+03 0.7823E-01 0.3520E+03 0.8076E-01 0.3530E+03 0.8311E-01 0.3540E+03 0.8543E-01 0.3550E+03 0.8774E-01 0.3560E+03 0.9003E-01 0.3570E+03 0.9232E-01 0.3580E+03 0.1048E+00 0.3590E+03 0.1112E+00 0.3600E+03 0.1052E+00 0.3610E+03 0.2323E+00 0.3620E+03 0.1199E+00 0.3630E+03 0.9742E-01 0.3640E+03 0.7425E-01 0.3650E+03 0.5416E-01 0.3660E+03 0.4732E-01 0.3670E+03 0.4218E-01 0.3680E+03 0.3752E-01 0.3690E+03 0.3300E-01 0.3700E+03 0.2840E-01 0.3710E+03 0.2436E-01 0.3720E+03 0.2391E-01 0.3730E+03 0.2431E-01 0.3740E+03 0.2558E-01 0.3750E+03 0.2772E-01 0.3760E+03 0.3082E-01 0.3770E+03 0.3640E-01 0.3780E+03 0.5956E-01 0.3790E+03 0.4320E-01 0.3800E+03 0.3917E-01 0.3810E+03 0.3660E-01 0.3820E+03 0.3479E-01 0.3830E+03 0.3304E-01 0.3840E+03 0.3147E-01 0.3850E+03 0.3010E-01 0.3860E+03 0.2888E-01 0.3870E+03 0.2774E-01 0.3880E+03 0.2668E-01 0.3890E+03 0.2568E-01 0.3900E+03 0.2475E-01 0.3910E+03 0.2389E-01 0.3920E+03 0.2311E-01 0.3930E+03 0.2239E-01 0.3940E+03 0.2147E-01 0.3950E+03 0.2048E-01 0.3960E+03 0.2030E-01 0.3970E+03 0.2181E-01 0.3980E+03 0.2234E-01 0.3990E+03 0.2087E-01 0.4000E+03 0.1775E-01 0.4010E+03 0.1628E-01 0.4020E+03 0.1487E-01 0.4030E+03 0.1352E-01 0.4040E+03 0.1225E-01 0.4050E+03 0.1104E-01 0.4060E+03 0.9906E-02 0.4070E+03 0.8835E-02 0.4080E+03 0.7845E-02 0.4090E+03 0.6957E-02 0.4100E+03 0.7587E-02 0.4110E+03 0.5667E-02 0.4120E+03 0.3037E-02 0.4130E+03 0.1256E-03 0.4140E+03 0.0000E+00 PHonon/examples/example04/0000755000175000017500000000000012341332543013754 5ustar mbambaPHonon/examples/example04/run_xml_example0000755000175000017500000001317512341332531017105 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and phcg.x to calculate the normal" $ECHO "modes of a molecule (SiH4) at Gamma. It shows also the use of ph.x" $ECHO "for molecules (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 1.0 H.pz-vbc.UPF 12.0 C.pz-rrkjus.UPF 0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 -0.080728893 0.080728893 -0.080728893 0.000000000 0.000000000 0.000000000 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 25.0 100.0 0.5 1.0d-8 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.xml > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn.xml', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" # IR cross sections for CH4 cat > ch4.dyn.in << EOF &input fildyn='ch4.dyn.xml', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for CH4...\c" $DYNMAT_COMMAND < ch4.dyn.in > ch4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example04/README0000644000175000017500000000226212341332531014633 0ustar mbamba This example shows how to use pw.x and ph.x to calculate the normal modes of a molecule (CH4). 1) make a self-consistent calculation at Gamma. (input=ch4.scf.in, output=ch4.scf.out) Note that you need to specify K_POINTS {Gamma} in order to use Gamma-specific algorithms (i.e. exploit the fact that psi(r) at k=0 are real to keep half of the plane waves and to perform two FFT's at the same time). If you use the alternative syntax, for instance: K_POINTS 1 0. 0. 0. 1. you are NOT using Gamma-specific algorithms. 2) make a phonon calculation for the Gamma point. (input=ch4.nm.in, output=ch4.nm.out) Note that the calculation is not intended to be a good one, but just a test one! Rotation modes have negative frequencies. This is a consequence of the supercell approach. Translational modes have zero frequency because the translational Acoustic Sum Rule (ASR) is imposed by construction in the calculation (option asr=.true.) 3) calculate the IR cross section (input=ch4.dyn.in, output=ch4.dyn.out). By applying the appropriate ASR for molecules (option asr='zero-dim') the rotational modes are forced to have zero frequency as well. PHonon/examples/example04/run_example0000755000175000017500000000766712341332531016236 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate the normal" $ECHO "modes for molecules (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ch4* rm -rf $TMP_DIR/_ph0/ch4* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.in << EOF ch4 ch4 molecule in a cubic box &control calculation = 'scf', restart_mode='from_scratch', prefix='ch4', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =15.0, nat=5, ntyp= 2, ecutwfc =25.0, ecutrho =100.0, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-8 / ATOMIC_SPECIES H 1.0 H.pz-vbc.UPF C 12.0 C.pz-rrkjus.UPF ATOMIC_POSITIONS (alat) H 0.080728893 0.080728893 0.080728893 H -0.080728893 -0.080728893 0.080728893 H 0.080728893 -0.080728893 -0.080728893 H -0.080728893 0.080728893 -0.080728893 C 0.000000000 0.000000000 0.000000000 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn.xml', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" # IR cross sections for CH4 cat > ch4.dyn.in << EOF &input fildyn='ch4.dyn.xml', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for CH4...\c" $DYNMAT_COMMAND < ch4.dyn.in > ch4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example04/reference/0000755000175000017500000000000012341332543015712 5ustar mbambaPHonon/examples/example04/reference/ch4.dyn.out0000644000175000017500000000354712341332531017720 0ustar mbamba Program DYNMAT v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 17:52:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors Reading Dynamical Matrix from file ch4.dyn.xml Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 7.756239E-02 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 5.603915E-04 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.976634 for Clausius-Mossotti correction 2.856505 0.000000 0.000000 0.000000 2.856505 0.000000 0.000000 0.000000 2.856505 IR activities are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 -0.00 -0.0000 0.0000 2 -0.00 -0.0000 0.0000 3 -0.00 -0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 1218.59 36.5323 0.3507 8 1218.59 36.5323 0.3507 9 1218.59 36.5323 0.3507 10 1450.10 43.4728 0.0000 11 1450.10 43.4728 0.0000 12 2928.26 87.7869 0.0000 13 3054.97 91.5858 0.3193 14 3054.97 91.5858 0.3193 15 3054.97 91.5858 0.3193 DYNMAT : 0.02s CPU 0.02s WALL This run was terminated on: 17:52:27 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example04/reference/ch4.nm.out0000644000175000017500000005153712341332531017542 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 17:52:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 446 446 109 14262 14262 1779 Max 448 448 110 14264 14264 1784 Sum 1789 1789 437 57051 57051 7123 negative rho (up, down): 7.905E-03 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 100.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0000 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 569.9317 ( 14263 G-vectors) FFT grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 15 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using asr Representation 14 1 modes - Calculated using asr Representation 15 1 modes - Calculated using asr Alpha used in Ewald sum = 1.0000 PHONON : 1.66s CPU 1.68s WALL Electric Fields Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.179E-08 iter # 2 total cpu time : 3.1 secs av.it.: 11.3 thresh= 2.276E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.079E-09 iter # 3 total cpu time : 3.6 secs av.it.: 11.0 thresh= 6.387E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.791E-10 iter # 4 total cpu time : 4.0 secs av.it.: 11.0 thresh= 1.671E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.095E-13 iter # 5 total cpu time : 4.5 secs av.it.: 12.0 thresh= 9.537E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.150E-14 iter # 6 total cpu time : 5.0 secs av.it.: 11.0 thresh= 1.775E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.911E-15 iter # 7 total cpu time : 5.5 secs av.it.: 10.7 thresh= 6.254E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.406E-17 iter # 8 total cpu time : 5.9 secs av.it.: 10.7 thresh= 8.606E-10 alpha_mix = 0.700 |ddv_scf|^2 = 2.789E-19 End of electric fields calculation Dielectric constant in cartesian axis ( 1.071774084 0.000000000 0.000000000 ) ( 0.000000000 1.071774084 0.000000000 ) ( 0.000000000 0.000000000 1.071774084 ) Polarizability (a.u.)^3 Polarizability (A^3) 18.83 0.00 0.00 2.7898 0.0000 0.0000 0.00 18.83 0.00 0.0000 2.7898 0.0000 0.00 0.00 18.83 0.0000 0.0000 2.7898 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03175 -0.05948 -0.05948 ) Ey ( -0.05948 0.03175 -0.05948 ) Ez ( -0.05948 -0.05948 0.03175 ) atom 2 H Ex ( 0.03175 -0.05948 0.05948 ) Ey ( -0.05948 0.03175 0.05948 ) Ez ( 0.05948 0.05948 0.03175 ) atom 3 H Ex ( 0.03175 0.05948 0.05948 ) Ey ( 0.05948 0.03175 -0.05948 ) Ez ( 0.05948 -0.05948 0.03175 ) atom 4 H Ex ( 0.03175 0.05948 -0.05948 ) Ey ( 0.05948 0.03175 0.05948 ) Ez ( -0.05948 0.05948 0.03175 ) atom 5 C Ex ( -0.02687 0.00000 0.00000 ) Ey ( 0.00000 -0.02687 0.00000 ) Ez ( 0.00000 0.00000 -0.02687 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-08 iter # 2 total cpu time : 6.8 secs av.it.: 11.0 thresh= 1.187E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.575E-09 iter # 3 total cpu time : 6.9 secs av.it.: 9.0 thresh= 8.109E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.333E-11 iter # 4 total cpu time : 7.1 secs av.it.: 11.0 thresh= 8.563E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.003E-11 iter # 5 total cpu time : 7.3 secs av.it.: 10.0 thresh= 3.167E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.690E-13 iter # 6 total cpu time : 7.5 secs av.it.: 10.0 thresh= 8.179E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.077E-15 iter # 7 total cpu time : 7.6 secs av.it.: 10.0 thresh= 9.527E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.463E-17 iter # 8 total cpu time : 7.8 secs av.it.: 10.0 thresh= 8.639E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.425E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 7.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.408E-08 iter # 2 total cpu time : 8.1 secs av.it.: 11.0 thresh= 1.187E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.566E-09 iter # 3 total cpu time : 8.3 secs av.it.: 9.0 thresh= 8.103E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.300E-11 iter # 4 total cpu time : 8.4 secs av.it.: 11.0 thresh= 8.544E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.966E-12 iter # 5 total cpu time : 8.6 secs av.it.: 10.0 thresh= 3.157E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E-13 iter # 6 total cpu time : 8.8 secs av.it.: 10.0 thresh= 8.198E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.851E-15 iter # 7 total cpu time : 8.9 secs av.it.: 10.0 thresh= 9.408E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.243E-17 iter # 8 total cpu time : 9.1 secs av.it.: 10.0 thresh= 8.511E-10 alpha_mix = 0.700 |ddv_scf|^2 = 4.143E-18 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 9.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.409E-08 iter # 2 total cpu time : 9.4 secs av.it.: 11.0 thresh= 1.187E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.594E-09 iter # 3 total cpu time : 9.6 secs av.it.: 9.0 thresh= 8.120E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.426E-11 iter # 4 total cpu time : 9.7 secs av.it.: 11.0 thresh= 8.617E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.938E-12 iter # 5 total cpu time : 9.9 secs av.it.: 10.0 thresh= 3.152E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.345E-13 iter # 6 total cpu time : 10.1 secs av.it.: 10.0 thresh= 7.965E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.554E-15 iter # 7 total cpu time : 10.2 secs av.it.: 9.0 thresh= 9.775E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.032E-17 iter # 8 total cpu time : 10.4 secs av.it.: 10.0 thresh= 8.962E-10 alpha_mix = 0.700 |ddv_scf|^2 = 5.147E-18 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.071774084 0.000000000 0.000000000 ) ( 0.000000000 1.071774084 0.000000000 ) ( 0.000000000 0.000000000 1.071774084 ) Polarizability (a.u.)^3 Polarizability (A^3) 18.83 0.00 0.00 2.7898 0.0000 0.0000 0.00 18.83 0.00 0.0000 2.7898 0.0000 0.00 0.00 18.83 0.0000 0.0000 2.7898 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.03175 -0.05948 -0.05948 ) Ey ( -0.05948 0.03175 -0.05948 ) Ez ( -0.05948 -0.05948 0.03175 ) atom 2 H Ex ( 0.03175 -0.05948 0.05948 ) Ey ( -0.05948 0.03175 0.05948 ) Ez ( 0.05948 0.05948 0.03175 ) atom 3 H Ex ( 0.03175 0.05948 0.05948 ) Ey ( 0.05948 0.03175 -0.05948 ) Ez ( 0.05948 -0.05948 0.03175 ) atom 4 H Ex ( 0.03175 0.05948 -0.05948 ) Ey ( 0.05948 0.03175 0.05948 ) Ez ( -0.05948 0.05948 0.03175 ) atom 5 C Ex ( -0.02687 0.00000 0.00000 ) Ey ( 0.00000 -0.02687 0.00000 ) Ez ( 0.00000 0.00000 -0.02687 ) Effective charges (d P / du) in cartesian axis atom 1 H Px ( 0.03175 -0.05948 -0.05948 ) Py ( -0.05948 0.03175 -0.05948 ) Pz ( -0.05948 -0.05948 0.03175 ) atom 2 H Px ( 0.03175 -0.05948 0.05948 ) Py ( -0.05948 0.03175 0.05948 ) Pz ( 0.05948 0.05948 0.03175 ) atom 3 H Px ( 0.03175 0.05948 0.05948 ) Py ( 0.05948 0.03175 -0.05948 ) Pz ( 0.05948 -0.05948 0.03175 ) atom 4 H Px ( 0.03175 0.05948 -0.05948 ) Py ( 0.05948 0.03175 0.05948 ) Pz ( -0.05948 0.05948 0.03175 ) atom 5 C Px ( -0.12701 -0.00000 -0.00000 ) Py ( -0.00000 -0.12701 -0.00000 ) Pz ( -0.00000 -0.00000 -0.12701 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.006443 [THz] = -0.214920 [cm-1] freq ( 2) = -0.006415 [THz] = -0.213989 [cm-1] freq ( 3) = -0.006395 [THz] = -0.213312 [cm-1] freq ( 4) = 1.045038 [THz] = 34.858730 [cm-1] freq ( 5) = 1.045108 [THz] = 34.861053 [cm-1] freq ( 6) = 1.045180 [THz] = 34.863463 [cm-1] freq ( 7) = 36.534363 [THz] = 1218.655169 [cm-1] freq ( 8) = 36.534374 [THz] = 1218.655533 [cm-1] freq ( 9) = 36.534375 [THz] = 1218.655559 [cm-1] freq ( 10) = 43.472820 [THz] = 1450.097200 [cm-1] freq ( 11) = 43.472827 [THz] = 1450.097410 [cm-1] freq ( 12) = 87.786893 [THz] = 2928.255558 [cm-1] freq ( 13) = 91.590479 [THz] = 3055.129521 [cm-1] freq ( 14) = 91.590485 [THz] = 3055.129713 [cm-1] freq ( 15) = 91.590486 [THz] = 3055.129751 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 1) = -0.2 [cm-1] --> ? freq ( 2 - 2) = -0.2 [cm-1] --> ? freq ( 3 - 3) = -0.2 [cm-1] --> ? freq ( 4 - 4) = 34.9 [cm-1] --> ? freq ( 5 - 5) = 34.9 [cm-1] --> ? freq ( 6 - 6) = 34.9 [cm-1] --> ? freq ( 7 - 9) = 1218.7 [cm-1] --> T_2 G_15 P_4 I+R freq ( 10 - 11) = 1450.1 [cm-1] --> E G_12 P_3 R freq ( 12 - 12) = 2928.3 [cm-1] --> A_1 G_1 P_1 R freq ( 13 - 15) = 3055.1 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 10.20s CPU 10.44s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 1.29s CPU 1.30s WALL ( 1 calls) phq_init : 1.29s CPU 1.30s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 1 calls) init_us_1 : 0.11s CPU 0.11s WALL ( 1 calls) newd : 0.01s CPU 0.02s WALL ( 1 calls) dvanqq : 0.23s CPU 0.23s WALL ( 1 calls) drho : 0.39s CPU 0.40s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 4.17s CPU 4.26s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.55s CPU 0.56s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.09s CPU 0.09s WALL ( 1 calls) phqscf : 3.80s CPU 3.91s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 3.80s CPU 3.91s WALL ( 1 calls) solve_linter : 3.69s CPU 3.79s WALL ( 3 calls) drhodv : 0.09s CPU 0.09s WALL ( 3 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 3 calls) add_zstar_us : 0.02s CPU 0.02s WALL ( 3 calls) dynmat0 : 0.09s CPU 0.09s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) d2ionq : 0.05s CPU 0.05s WALL ( 1 calls) dynmat_us : 0.04s CPU 0.04s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.80s CPU 3.91s WALL ( 1 calls) solve_linter : 3.69s CPU 3.79s WALL ( 3 calls) solve_linter : 3.69s CPU 3.79s WALL ( 3 calls) dvqpsi_us : 0.18s CPU 0.18s WALL ( 18 calls) ortho : 0.02s CPU 0.03s WALL ( 51 calls) cgsolve : 5.16s CPU 5.18s WALL ( 51 calls) incdrhoscf : 0.46s CPU 0.46s WALL ( 51 calls) addusddens : 0.67s CPU 0.68s WALL ( 39 calls) vpsifft : 0.17s CPU 0.17s WALL ( 21 calls) dv_of_drho : 0.25s CPU 0.25s WALL ( 51 calls) mix_pot : 0.16s CPU 0.29s WALL ( 32 calls) newdq : 0.72s CPU 0.72s WALL ( 32 calls) adddvscf : 0.01s CPU 0.01s WALL ( 42 calls) drhodvus : 0.00s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 0.18s CPU 0.18s WALL ( 18 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 18 calls) cgsolve : 5.16s CPU 5.18s WALL ( 51 calls) ch_psi : 5.00s CPU 5.03s WALL ( 601 calls) ch_psi : 5.00s CPU 5.03s WALL ( 601 calls) h_psiq : 4.66s CPU 4.69s WALL ( 601 calls) last : 0.30s CPU 0.31s WALL ( 601 calls) h_psiq : 4.66s CPU 4.69s WALL ( 601 calls) firstfft : 2.16s CPU 2.16s WALL ( 2237 calls) secondfft : 2.01s CPU 2.02s WALL ( 2237 calls) add_vuspsi : 0.08s CPU 0.09s WALL ( 601 calls) incdrhoscf : 0.46s CPU 0.46s WALL ( 51 calls) addusdbec : 0.01s CPU 0.02s WALL ( 66 calls) drhodvus : 0.00s CPU 0.01s WALL ( 3 calls) General routines calbec : 0.29s CPU 0.27s WALL ( 1779 calls) fft : 0.40s CPU 0.39s WALL ( 273 calls) ffts : 0.10s CPU 0.11s WALL ( 78 calls) fftw : 4.84s CPU 4.83s WALL ( 5426 calls) davcio : 0.01s CPU 0.16s WALL ( 680 calls) write_rec : 0.04s CPU 0.07s WALL ( 35 calls) PHONON : 10.20s CPU 10.44s WALL This run was terminated on: 17:52:27 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example04/reference/ch4.scf.out0000644000175000017500000003601012341332531017670 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 17:52:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 446 446 109 14262 14262 1779 Max 448 448 110 14264 14264 1784 Sum 1789 1789 437 57051 57051 7123 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/espresso/SVN/espresso/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 1781, 4) NL pseudopotentials 0.22 Mb ( 1781, 8) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.11 Mb ( 14263) G-vector shells 0.00 Mb ( 477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.43 Mb ( 1781, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.004620 starting charge 7.99985, renormalised to 8.00000 negative rho (up, down): 4.620E-03 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.4 secs per-process dynamical memory: 12.2 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 6.282E-03 0.000E+00 total cpu time spent up to now is 0.5 secs total energy = -15.82848687 Ry Harris-Foulkes estimate = -16.28212658 Ry estimated scf accuracy < 0.76948897 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.62E-03, avg # of iterations = 2.0 negative rho (up, down): 6.337E-03 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -15.99743236 Ry Harris-Foulkes estimate = -16.01777892 Ry estimated scf accuracy < 0.04916550 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.0 negative rho (up, down): 8.618E-03 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -15.99959076 Ry Harris-Foulkes estimate = -16.00492667 Ry estimated scf accuracy < 0.01253015 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.0 negative rho (up, down): 7.756E-03 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -16.00001062 Ry Harris-Foulkes estimate = -16.00246053 Ry estimated scf accuracy < 0.00551935 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.90E-05, avg # of iterations = 1.0 negative rho (up, down): 7.782E-03 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -16.00029513 Ry Harris-Foulkes estimate = -16.00033993 Ry estimated scf accuracy < 0.00025511 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.19E-06, avg # of iterations = 3.0 negative rho (up, down): 7.868E-03 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -16.00035805 Ry Harris-Foulkes estimate = -16.00037521 Ry estimated scf accuracy < 0.00004060 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 2.0 negative rho (up, down): 7.884E-03 0.000E+00 total cpu time spent up to now is 1.0 secs total energy = -16.00036288 Ry Harris-Foulkes estimate = -16.00036503 Ry estimated scf accuracy < 0.00000879 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.0 negative rho (up, down): 7.882E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -16.00036267 Ry Harris-Foulkes estimate = -16.00036399 Ry estimated scf accuracy < 0.00000519 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 1.0 negative rho (up, down): 7.884E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -16.00036209 Ry Harris-Foulkes estimate = -16.00036274 Ry estimated scf accuracy < 0.00000239 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 1.0 negative rho (up, down): 7.886E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -16.00036217 Ry Harris-Foulkes estimate = -16.00036225 Ry estimated scf accuracy < 0.00000050 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.30E-09, avg # of iterations = 1.0 negative rho (up, down): 7.889E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -16.00036213 Ry Harris-Foulkes estimate = -16.00036219 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 1.0 negative rho (up, down): 7.892E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -16.00036216 Ry Harris-Foulkes estimate = -16.00036216 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 1.0 negative rho (up, down): 7.898E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -16.00036216 Ry Harris-Foulkes estimate = -16.00036216 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 1.0 negative rho (up, down): 7.906E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -16.00036215 Ry Harris-Foulkes estimate = -16.00036216 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 1.0 negative rho (up, down): 7.904E-03 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -16.00036213 Ry Harris-Foulkes estimate = -16.00036215 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 2.0 negative rho (up, down): 7.905E-03 0.000E+00 total cpu time spent up to now is 1.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.4338 -8.9761 -8.9761 -8.9761 highest occupied level (ev): -8.9761 ! total energy = -16.00036214 Ry Harris-Foulkes estimate = -16.00036214 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -35.03997513 Ry hartree contribution = 18.32666245 Ry xc contribution = -6.11311263 Ry ewald contribution = 6.82606317 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000606 0.00000606 0.00000606 atom 2 type 1 force = -0.00000606 -0.00000606 0.00000606 atom 3 type 1 force = 0.00000606 -0.00000606 -0.00000606 atom 4 type 1 force = -0.00000606 0.00000606 -0.00000606 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000021 Total SCF correction = 0.000005 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file ch4.save init_run : 0.34s CPU 0.34s WALL ( 1 calls) electrons : 1.36s CPU 1.37s WALL ( 1 calls) forces : 0.06s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.40s CPU 0.40s WALL ( 16 calls) sum_band : 0.41s CPU 0.42s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 17 calls) newd : 0.28s CPU 0.28s WALL ( 17 calls) mix_rho : 0.17s CPU 0.17s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 33 calls) cegterg : 0.37s CPU 0.38s WALL ( 16 calls) Called by *egterg: h_psi : 0.34s CPU 0.35s WALL ( 42 calls) s_psi : 0.01s CPU 0.01s WALL ( 42 calls) g_psi : 0.00s CPU 0.00s WALL ( 25 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 41 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.01s WALL ( 42 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 59 calls) fft : 0.15s CPU 0.15s WALL ( 103 calls) fftw : 0.37s CPU 0.36s WALL ( 402 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.16s CPU 0.14s WALL ( 505 calls) PWSCF : 1.87s CPU 1.89s WALL This run was terminated on: 17:52:15 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/0000755000175000017500000000000012341332543015275 5ustar mbambaPHonon/examples/Recover_example/reference_1/0000755000175000017500000000000012341332543017453 5ustar mbambaPHonon/examples/Recover_example/reference_1/a2F.dos20000644000175000017500000000646512341332531020664 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000082 -0.00000072 0.00000001 0.00009301 -0.00002205 -0.00001936 0.00000040 0.00015501 -0.00010210 -0.00008962 0.00000185 0.00021701 -0.00028016 -0.00024591 0.00000507 0.00027902 -0.00059545 -0.00052265 0.00001077 0.00034102 -0.00108716 -0.00095426 0.00001966 0.00040302 -0.00179451 -0.00157513 0.00003246 0.00046503 -0.01194026 -0.01151225 0.00004986 0.00052703 -0.00672031 -0.00584082 0.00007258 0.00058903 -0.00863622 -0.00736232 0.00010132 0.00065104 -0.01064375 -0.00895617 0.00013681 0.00071304 -0.01267669 -0.01062829 0.00017974 0.00077504 -0.01720445 -0.01280109 0.00023082 0.00083705 -0.01575173 -0.01810738 -0.00040441 0.00089905 -0.01354737 -0.01944477 -0.00151237 0.00096106 -0.01325598 -0.01936868 -0.00007184 0.00102306 -0.01363526 -0.01904169 0.00058169 0.00108506 -0.01448358 -0.01795088 0.00144882 0.00114707 -0.01330743 -0.01607674 0.00255598 0.00120907 -0.00042454 -0.01349772 0.00392958 0.00127107 0.02086722 -0.01454133 0.00559900 0.00133308 0.03473181 -0.00918863 0.00856349 0.00139508 0.07257393 0.00264701 0.01106476 0.00145708 0.09392787 0.02315489 0.01351563 0.00151909 0.09234995 0.05611559 0.01637736 0.00158109 0.07201557 0.06439369 0.02061755 0.00164310 0.03739370 0.07528480 0.02617228 0.00170510 0.01588905 0.08836107 0.03295542 0.00176710 0.02045361 0.10248729 0.04102953 0.00182911 0.03075998 0.12673413 0.05055856 0.00189111 0.00299050 0.13944995 0.06174872 0.00195311 0.00036369 0.15098797 0.07753892 0.00201512 0.00000000 0.15184078 0.09111729 0.00207712 0.00000000 0.15670619 0.10573739 0.00213912 0.00000000 0.15822289 0.12429845 0.00220113 0.00000000 0.16517089 0.14795813 0.00226313 0.00000000 0.13897727 0.17686900 0.00232513 0.00000000 0.07513297 0.21271965 0.00238714 0.00000000 0.02141600 0.26942588 0.00244914 0.00000000 0.00000000 0.33291532 0.00251115 0.00000000 0.00000000 0.47574305 0.00257315 0.00000000 0.00000000 0.81681805 0.00263515 0.00000000 0.00000000 1.28640790 0.00269716 0.00000000 0.00000000 0.91805064 0.00275916 0.00000000 0.00000000 0.38333877 0.00282116 0.00000000 0.00000000 0.10252975 0.00288317 0.00000000 0.00000000 0.05035472 0.00294517 0.00000000 0.00000000 0.00858781 0.00300717 0.00000000 0.00000000 0.00085015 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/Al444.freq0000644000175000017500000000652512341332531021127 0ustar mbamba &plot nbnd= 3, nks= 47 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 -0.0000 -0.100000 0.100000 -0.100000 49.6848 49.6848 86.3667 -0.200000 0.200000 -0.200000 98.0320 98.0320 172.8324 -0.300000 0.300000 -0.300000 133.2820 133.2820 247.6061 -0.400000 0.400000 -0.400000 147.5940 147.5940 296.1970 0.500000 -0.500000 0.500000 149.4095 149.4095 312.5244 0.000000 0.200000 0.000000 53.6491 53.6491 101.7030 -0.100000 0.300000 -0.100000 94.2217 97.1472 161.7267 -0.200000 0.400000 -0.200000 135.1948 138.6517 230.0353 -0.300000 0.500000 -0.300000 156.3240 161.3380 283.8064 0.600000 -0.400000 0.600000 158.2652 169.6331 309.7605 0.500000 -0.300000 0.500000 154.0456 172.6201 305.1433 0.400000 -0.200000 0.400000 144.2684 164.1066 269.9899 0.300000 -0.100000 0.300000 119.2768 132.6039 209.2279 0.200000 0.000000 0.200000 81.9962 83.6680 139.4709 0.000000 0.400000 0.000000 113.8070 113.8070 188.8434 -0.100000 0.500000 -0.100000 146.5694 153.2916 231.9596 -0.200000 0.600000 -0.200000 169.7118 190.6017 272.4455 0.700000 -0.300000 0.700000 173.7708 209.9006 298.8936 0.600000 -0.200000 0.600000 168.4858 216.5058 305.0104 0.500000 -0.100000 0.500000 161.1365 210.4452 288.5438 0.400000 0.000000 0.400000 144.9023 181.1843 252.6113 0.000000 0.600000 0.000000 165.7505 165.7505 259.9042 -0.100000 0.700000 -0.100000 182.8109 196.0778 286.1797 0.800000 -0.200000 0.800000 186.0697 233.0967 293.9366 0.700000 -0.100000 0.700000 179.3649 256.9989 289.4619 0.600000 0.000000 0.600000 172.0961 245.7709 293.2193 0.000000 0.800000 0.000000 194.3024 194.3024 312.7460 0.900000 -0.100000 0.900000 196.6365 214.5022 319.3553 0.800000 0.000000 0.800000 188.9386 248.9402 300.2567 0.000000 -1.000000 0.000000 201.7623 201.7623 333.4012 -0.200000 0.400000 0.000000 126.5376 137.5364 208.1905 -0.300000 0.500000 -0.100000 154.5813 178.3079 258.3157 0.600000 -0.400000 0.800000 167.2853 197.4443 294.9238 0.500000 -0.300000 0.700000 169.4465 201.0456 307.7509 -0.200000 0.600000 0.000000 173.0065 184.0266 263.2787 0.700000 -0.300000 0.900000 186.6573 216.5073 285.2134 0.600000 -0.200000 0.800000 185.3345 235.4811 294.1725 0.500000 -0.100000 0.700000 180.4205 236.4147 293.7610 0.400000 0.000000 0.600000 172.1887 217.1544 282.2172 0.800000 -0.200000 1.000000 200.5677 209.7074 300.7755 0.700000 -0.100000 0.900000 199.0028 241.3345 293.3999 0.600000 0.000000 0.800000 189.8594 268.5601 274.4441 -0.200000 -1.000000 0.000000 207.2422 216.6400 315.4747 0.600000 -0.200000 1.000000 201.3760 238.3968 284.6006 0.500000 -0.100000 0.900000 204.5829 254.0938 275.2125 -0.400000 -1.000000 0.000000 215.7185 245.2122 278.3814 PHonon/examples/Recover_example/reference_1/al.dyn80000644000175000017500000000566012341332531020657 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.09634409 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.13904587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904587 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.13904587 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.13904587 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09634409 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.13904587 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.13904587 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09634409 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.09634409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904587 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13904587 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.13904587 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09634409 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.13904587 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.13904587 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.09634409 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.13904587 0.00000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.511807 [THz] = 217.210514 [cm-1] ( 1.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 2) = 7.822905 [THz] = 260.944024 [cm-1] ( 0.000000 -0.000000 -1.000000 -0.000000 0.000000 0.000000 ) omega( 3) = 7.822905 [THz] = 260.944024 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/elph_dir/0000755000175000017500000000000012341332543021241 5ustar mbambaPHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.40000644000175000017500000000414612341332531022621 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.02885954 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12428340 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02885954 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.02885954 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12428340 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02885954 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.12428340 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02885954 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02885954 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.02885954 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02885954 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.12428340 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.02885954 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02885954 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.12428340 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.12428340 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.02885954 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.02885954 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.700000644000175000017500000004546512341332531023251 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 4 4 4 1 1 1 1 1 1 1 7.72015650000E-02 2 1 1 -1.17553206250E-02 3 1 1 -8.18159375000E-04 4 1 1 -1.17553206250E-02 1 2 1 8.73674187500E-03 2 2 1 -1.07530625000E-04 3 2 1 -1.94542500000E-03 4 2 1 -1.17553206250E-02 1 3 1 -2.82363000000E-03 2 3 1 -1.07530625000E-04 3 3 1 -8.18159375000E-04 4 3 1 -1.07530625000E-04 1 4 1 8.73674187500E-03 2 4 1 -1.17553206250E-02 3 4 1 -1.94542500000E-03 4 4 1 -1.07530625000E-04 1 1 2 -1.17553206250E-02 2 1 2 -1.94542500000E-03 3 1 2 -1.07530625000E-04 4 1 2 8.73674187500E-03 1 2 2 -1.07530625000E-04 2 2 2 2.27637437500E-03 3 2 2 -1.07530625000E-04 4 2 2 7.01956250000E-04 1 3 2 -1.07530625000E-04 2 3 2 -1.94542500000E-03 3 3 2 1.92500687500E-03 4 3 2 -5.76905625000E-04 1 4 2 -1.17553206250E-02 2 4 2 -5.05578812500E-03 3 4 2 1.92500687500E-03 4 4 2 7.01956250000E-04 1 1 3 -8.18159375000E-04 2 1 3 -1.07530625000E-04 3 1 3 -2.82363000000E-03 4 1 3 -1.07530625000E-04 1 2 3 -1.94542500000E-03 2 2 3 -1.07530625000E-04 3 2 3 -5.76905625000E-04 4 2 3 1.92500687500E-03 1 3 3 -8.18159375000E-04 2 3 3 1.92500687500E-03 3 3 3 7.45600000000E-04 4 3 3 1.92500687500E-03 1 4 3 -1.94542500000E-03 2 4 3 1.92500687500E-03 3 4 3 -5.76905625000E-04 4 4 3 -1.07530625000E-04 1 1 4 -1.17553206250E-02 2 1 4 8.73674187500E-03 3 1 4 -1.07530625000E-04 4 1 4 -1.94542500000E-03 1 2 4 -1.17553206250E-02 2 2 4 7.01956250000E-04 3 2 4 1.92500687500E-03 4 2 4 -5.05578812500E-03 1 3 4 -1.07530625000E-04 2 3 4 -5.76905625000E-04 3 3 4 1.92500687500E-03 4 3 4 -1.94542500000E-03 1 4 4 -1.07530625000E-04 2 4 4 7.01956250000E-04 3 4 4 -1.07530625000E-04 4 4 4 2.27637437500E-03 1 2 1 1 1 1 1 8.67361737988E-19 2 1 1 0.00000000000E+00 3 1 1 0.00000000000E+00 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 2.38778875000E-03 3 2 1 -4.12506250000E-04 4 2 1 -1.76372475000E-02 1 3 1 -4.33680868994E-19 2 3 1 -4.12506250000E-04 3 3 1 3.03058000000E-03 4 3 1 -4.12506250000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.76372475000E-02 3 4 1 -4.12506250000E-04 4 4 1 2.38778875000E-03 1 1 2 1.76372475000E-02 2 1 2 4.12506250000E-04 3 1 2 -2.38778875000E-03 4 1 2 0.00000000000E+00 1 2 2 4.12506250000E-04 2 2 2 0.00000000000E+00 3 2 2 -4.12506250000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.38778875000E-03 2 3 2 -4.12506250000E-04 3 3 2 -1.64187500000E-04 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.03058000000E-03 2 1 3 4.12506250000E-04 3 1 3 0.00000000000E+00 4 1 3 4.12506250000E-04 1 2 3 4.12506250000E-04 2 2 3 2.38778875000E-03 3 2 3 0.00000000000E+00 4 2 3 1.64187500000E-04 1 3 3 -4.33680868994E-19 2 3 3 0.00000000000E+00 3 3 3 0.00000000000E+00 4 3 3 0.00000000000E+00 1 4 3 4.12506250000E-04 2 4 3 1.64187500000E-04 3 4 3 0.00000000000E+00 4 4 3 2.38778875000E-03 1 1 4 1.76372475000E-02 2 1 4 0.00000000000E+00 3 1 4 -2.38778875000E-03 4 1 4 4.12506250000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -2.38778875000E-03 2 3 4 0.00000000000E+00 3 3 4 -1.64187500000E-04 4 3 4 -4.12506250000E-04 1 4 4 4.12506250000E-04 2 4 4 0.00000000000E+00 3 4 4 -4.12506250000E-04 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 -4.33680868994E-19 2 1 1 1.76372475000E-02 3 1 1 -3.03058000000E-03 4 1 1 1.76372475000E-02 1 2 1 0.00000000000E+00 2 2 1 4.12506250000E-04 3 2 1 4.12506250000E-04 4 2 1 0.00000000000E+00 1 3 1 4.33680868994E-19 2 3 1 -2.38778875000E-03 3 3 1 0.00000000000E+00 4 3 1 -2.38778875000E-03 1 4 1 0.00000000000E+00 2 4 1 0.00000000000E+00 3 4 1 4.12506250000E-04 4 4 1 4.12506250000E-04 1 1 2 0.00000000000E+00 2 1 2 4.12506250000E-04 3 1 2 4.12506250000E-04 4 1 2 4.33680868994E-19 1 2 2 2.38778875000E-03 2 2 2 0.00000000000E+00 3 2 2 2.38778875000E-03 4 2 2 0.00000000000E+00 1 3 2 -4.12506250000E-04 2 3 2 -4.12506250000E-04 3 3 2 0.00000000000E+00 4 3 2 0.00000000000E+00 1 4 2 -1.76372475000E-02 2 4 2 0.00000000000E+00 3 4 2 1.64187500000E-04 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 -2.38778875000E-03 3 1 3 0.00000000000E+00 4 1 3 -2.38778875000E-03 1 2 3 -4.12506250000E-04 2 2 3 -4.12506250000E-04 3 2 3 0.00000000000E+00 4 2 3 0.00000000000E+00 1 3 3 3.03058000000E-03 2 3 3 -1.64187500000E-04 3 3 3 0.00000000000E+00 4 3 3 -1.64187500000E-04 1 4 3 -4.12506250000E-04 2 4 3 0.00000000000E+00 3 4 3 0.00000000000E+00 4 4 3 -4.12506250000E-04 1 1 4 0.00000000000E+00 2 1 4 4.33680868994E-19 3 1 4 4.12506250000E-04 4 1 4 4.12506250000E-04 1 2 4 -1.76372475000E-02 2 2 4 0.00000000000E+00 3 2 4 1.64187500000E-04 4 2 4 0.00000000000E+00 1 3 4 -4.12506250000E-04 2 3 4 0.00000000000E+00 3 3 4 0.00000000000E+00 4 3 4 -4.12506250000E-04 1 4 4 2.38778875000E-03 2 4 4 0.00000000000E+00 3 4 4 2.38778875000E-03 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 8.67361737988E-19 2 1 1 0.00000000000E+00 3 1 1 0.00000000000E+00 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 2.38778875000E-03 3 2 1 -4.12506250000E-04 4 2 1 -1.76372475000E-02 1 3 1 -4.33680868994E-19 2 3 1 -4.12506250000E-04 3 3 1 3.03058000000E-03 4 3 1 -4.12506250000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.76372475000E-02 3 4 1 -4.12506250000E-04 4 4 1 2.38778875000E-03 1 1 2 1.76372475000E-02 2 1 2 4.12506250000E-04 3 1 2 -2.38778875000E-03 4 1 2 0.00000000000E+00 1 2 2 4.12506250000E-04 2 2 2 0.00000000000E+00 3 2 2 -4.12506250000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.38778875000E-03 2 3 2 -4.12506250000E-04 3 3 2 -1.64187500000E-04 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.03058000000E-03 2 1 3 4.12506250000E-04 3 1 3 0.00000000000E+00 4 1 3 4.12506250000E-04 1 2 3 4.12506250000E-04 2 2 3 2.38778875000E-03 3 2 3 0.00000000000E+00 4 2 3 1.64187500000E-04 1 3 3 -4.33680868994E-19 2 3 3 0.00000000000E+00 3 3 3 0.00000000000E+00 4 3 3 0.00000000000E+00 1 4 3 4.12506250000E-04 2 4 3 1.64187500000E-04 3 4 3 0.00000000000E+00 4 4 3 2.38778875000E-03 1 1 4 1.76372475000E-02 2 1 4 0.00000000000E+00 3 1 4 -2.38778875000E-03 4 1 4 4.12506250000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -2.38778875000E-03 2 3 4 0.00000000000E+00 3 3 4 -1.64187500000E-04 4 3 4 -4.12506250000E-04 1 4 4 4.12506250000E-04 2 4 4 0.00000000000E+00 3 4 4 -4.12506250000E-04 4 4 4 0.00000000000E+00 2 2 1 1 1 1 1 7.72015650000E-02 2 1 1 8.73674187500E-03 3 1 1 -2.82363000000E-03 4 1 1 8.73674187500E-03 1 2 1 -1.17553206250E-02 2 2 1 -1.07530625000E-04 3 2 1 -1.07530625000E-04 4 2 1 -1.17553206250E-02 1 3 1 -8.18159375000E-04 2 3 1 -1.94542500000E-03 3 3 1 -8.18159375000E-04 4 3 1 -1.94542500000E-03 1 4 1 -1.17553206250E-02 2 4 1 -1.17553206250E-02 3 4 1 -1.07530625000E-04 4 4 1 -1.07530625000E-04 1 1 2 -1.17553206250E-02 2 1 2 -1.07530625000E-04 3 1 2 -1.07530625000E-04 4 1 2 -1.17553206250E-02 1 2 2 -1.94542500000E-03 2 2 2 2.27637437500E-03 3 2 2 -1.94542500000E-03 4 2 2 -5.05578812500E-03 1 3 2 -1.07530625000E-04 2 3 2 -1.07530625000E-04 3 3 2 1.92500687500E-03 4 3 2 1.92500687500E-03 1 4 2 8.73674187500E-03 2 4 2 7.01956250000E-04 3 4 2 -5.76905625000E-04 4 4 2 7.01956250000E-04 1 1 3 -8.18159375000E-04 2 1 3 -1.94542500000E-03 3 1 3 -8.18159375000E-04 4 1 3 -1.94542500000E-03 1 2 3 -1.07530625000E-04 2 2 3 -1.07530625000E-04 3 2 3 1.92500687500E-03 4 2 3 1.92500687500E-03 1 3 3 -2.82363000000E-03 2 3 3 -5.76905625000E-04 3 3 3 7.45600000000E-04 4 3 3 -5.76905625000E-04 1 4 3 -1.07530625000E-04 2 4 3 1.92500687500E-03 3 4 3 1.92500687500E-03 4 4 3 -1.07530625000E-04 1 1 4 -1.17553206250E-02 2 1 4 -1.17553206250E-02 3 1 4 -1.07530625000E-04 4 1 4 -1.07530625000E-04 1 2 4 8.73674187500E-03 2 2 4 7.01956250000E-04 3 2 4 -5.76905625000E-04 4 2 4 7.01956250000E-04 1 3 4 -1.07530625000E-04 2 3 4 1.92500687500E-03 3 3 4 1.92500687500E-03 4 3 4 -1.07530625000E-04 1 4 4 -1.94542500000E-03 2 4 4 -5.05578812500E-03 3 4 4 -1.94542500000E-03 4 4 4 2.27637437500E-03 2 3 1 1 1 1 1 -4.33680868994E-19 2 1 1 4.33680868994E-19 3 1 1 0.00000000000E+00 4 1 1 4.33680868994E-19 1 2 1 -1.76372475000E-02 2 2 1 -4.12506250000E-04 3 2 1 2.38778875000E-03 4 2 1 0.00000000000E+00 1 3 1 3.03058000000E-03 2 3 1 -4.12506250000E-04 3 3 1 0.00000000000E+00 4 3 1 -4.12506250000E-04 1 4 1 -1.76372475000E-02 2 4 1 0.00000000000E+00 3 4 1 2.38778875000E-03 4 4 1 -4.12506250000E-04 1 1 2 0.00000000000E+00 2 1 2 -2.38778875000E-03 3 1 2 4.12506250000E-04 4 1 2 1.76372475000E-02 1 2 2 -4.12506250000E-04 2 2 2 0.00000000000E+00 3 2 2 4.12506250000E-04 4 2 2 0.00000000000E+00 1 3 2 -4.12506250000E-04 2 3 2 -2.38778875000E-03 3 3 2 0.00000000000E+00 4 3 2 -1.64187500000E-04 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 4.12506250000E-04 3 1 3 -3.03058000000E-03 4 1 3 4.12506250000E-04 1 2 3 2.38778875000E-03 2 2 3 4.12506250000E-04 3 2 3 1.64187500000E-04 4 2 3 0.00000000000E+00 1 3 3 4.33680868994E-19 2 3 3 0.00000000000E+00 3 3 3 0.00000000000E+00 4 3 3 0.00000000000E+00 1 4 3 2.38778875000E-03 2 4 3 0.00000000000E+00 3 4 3 1.64187500000E-04 4 4 3 4.12506250000E-04 1 1 4 0.00000000000E+00 2 1 4 1.76372475000E-02 3 1 4 4.12506250000E-04 4 1 4 -2.38778875000E-03 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -4.12506250000E-04 2 3 4 -1.64187500000E-04 3 3 4 0.00000000000E+00 4 3 4 -2.38778875000E-03 1 4 4 -4.12506250000E-04 2 4 4 0.00000000000E+00 3 4 4 4.12506250000E-04 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 -4.33680868994E-19 2 1 1 1.76372475000E-02 3 1 1 -3.03058000000E-03 4 1 1 1.76372475000E-02 1 2 1 0.00000000000E+00 2 2 1 4.12506250000E-04 3 2 1 4.12506250000E-04 4 2 1 0.00000000000E+00 1 3 1 4.33680868994E-19 2 3 1 -2.38778875000E-03 3 3 1 0.00000000000E+00 4 3 1 -2.38778875000E-03 1 4 1 0.00000000000E+00 2 4 1 0.00000000000E+00 3 4 1 4.12506250000E-04 4 4 1 4.12506250000E-04 1 1 2 0.00000000000E+00 2 1 2 4.12506250000E-04 3 1 2 4.12506250000E-04 4 1 2 4.33680868994E-19 1 2 2 2.38778875000E-03 2 2 2 0.00000000000E+00 3 2 2 2.38778875000E-03 4 2 2 0.00000000000E+00 1 3 2 -4.12506250000E-04 2 3 2 -4.12506250000E-04 3 3 2 0.00000000000E+00 4 3 2 0.00000000000E+00 1 4 2 -1.76372475000E-02 2 4 2 0.00000000000E+00 3 4 2 1.64187500000E-04 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 -2.38778875000E-03 3 1 3 0.00000000000E+00 4 1 3 -2.38778875000E-03 1 2 3 -4.12506250000E-04 2 2 3 -4.12506250000E-04 3 2 3 0.00000000000E+00 4 2 3 0.00000000000E+00 1 3 3 3.03058000000E-03 2 3 3 -1.64187500000E-04 3 3 3 0.00000000000E+00 4 3 3 -1.64187500000E-04 1 4 3 -4.12506250000E-04 2 4 3 0.00000000000E+00 3 4 3 0.00000000000E+00 4 4 3 -4.12506250000E-04 1 1 4 0.00000000000E+00 2 1 4 4.33680868994E-19 3 1 4 4.12506250000E-04 4 1 4 4.12506250000E-04 1 2 4 -1.76372475000E-02 2 2 4 0.00000000000E+00 3 2 4 1.64187500000E-04 4 2 4 0.00000000000E+00 1 3 4 -4.12506250000E-04 2 3 4 0.00000000000E+00 3 3 4 0.00000000000E+00 4 3 4 -4.12506250000E-04 1 4 4 2.38778875000E-03 2 4 4 0.00000000000E+00 3 4 4 2.38778875000E-03 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 -4.33680868994E-19 2 1 1 4.33680868994E-19 3 1 1 0.00000000000E+00 4 1 1 4.33680868994E-19 1 2 1 -1.76372475000E-02 2 2 1 -4.12506250000E-04 3 2 1 2.38778875000E-03 4 2 1 0.00000000000E+00 1 3 1 3.03058000000E-03 2 3 1 -4.12506250000E-04 3 3 1 0.00000000000E+00 4 3 1 -4.12506250000E-04 1 4 1 -1.76372475000E-02 2 4 1 0.00000000000E+00 3 4 1 2.38778875000E-03 4 4 1 -4.12506250000E-04 1 1 2 0.00000000000E+00 2 1 2 -2.38778875000E-03 3 1 2 4.12506250000E-04 4 1 2 1.76372475000E-02 1 2 2 -4.12506250000E-04 2 2 2 0.00000000000E+00 3 2 2 4.12506250000E-04 4 2 2 0.00000000000E+00 1 3 2 -4.12506250000E-04 2 3 2 -2.38778875000E-03 3 3 2 0.00000000000E+00 4 3 2 -1.64187500000E-04 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 4.12506250000E-04 3 1 3 -3.03058000000E-03 4 1 3 4.12506250000E-04 1 2 3 2.38778875000E-03 2 2 3 4.12506250000E-04 3 2 3 1.64187500000E-04 4 2 3 0.00000000000E+00 1 3 3 4.33680868994E-19 2 3 3 0.00000000000E+00 3 3 3 0.00000000000E+00 4 3 3 0.00000000000E+00 1 4 3 2.38778875000E-03 2 4 3 0.00000000000E+00 3 4 3 1.64187500000E-04 4 4 3 4.12506250000E-04 1 1 4 0.00000000000E+00 2 1 4 1.76372475000E-02 3 1 4 4.12506250000E-04 4 1 4 -2.38778875000E-03 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -4.12506250000E-04 2 3 4 -1.64187500000E-04 3 3 4 0.00000000000E+00 4 3 4 -2.38778875000E-03 1 4 4 -4.12506250000E-04 2 4 4 0.00000000000E+00 3 4 4 4.12506250000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.72015650000E-02 2 1 1 -1.17553206250E-02 3 1 1 -8.18159375000E-04 4 1 1 -1.17553206250E-02 1 2 1 -1.17553206250E-02 2 2 1 -1.94542500000E-03 3 2 1 -1.07530625000E-04 4 2 1 8.73674187500E-03 1 3 1 -8.18159375000E-04 2 3 1 -1.07530625000E-04 3 3 1 -2.82363000000E-03 4 3 1 -1.07530625000E-04 1 4 1 -1.17553206250E-02 2 4 1 8.73674187500E-03 3 4 1 -1.07530625000E-04 4 4 1 -1.94542500000E-03 1 1 2 8.73674187500E-03 2 1 2 -1.07530625000E-04 3 1 2 -1.94542500000E-03 4 1 2 -1.17553206250E-02 1 2 2 -1.07530625000E-04 2 2 2 2.27637437500E-03 3 2 2 -1.07530625000E-04 4 2 2 7.01956250000E-04 1 3 2 -1.94542500000E-03 2 3 2 -1.07530625000E-04 3 3 2 -5.76905625000E-04 4 3 2 1.92500687500E-03 1 4 2 -1.17553206250E-02 2 4 2 7.01956250000E-04 3 4 2 1.92500687500E-03 4 4 2 -5.05578812500E-03 1 1 3 -2.82363000000E-03 2 1 3 -1.07530625000E-04 3 1 3 -8.18159375000E-04 4 1 3 -1.07530625000E-04 1 2 3 -1.07530625000E-04 2 2 3 -1.94542500000E-03 3 2 3 1.92500687500E-03 4 2 3 -5.76905625000E-04 1 3 3 -8.18159375000E-04 2 3 3 1.92500687500E-03 3 3 3 7.45600000000E-04 4 3 3 1.92500687500E-03 1 4 3 -1.07530625000E-04 2 4 3 -5.76905625000E-04 3 4 3 1.92500687500E-03 4 4 3 -1.94542500000E-03 1 1 4 8.73674187500E-03 2 1 4 -1.17553206250E-02 3 1 4 -1.94542500000E-03 4 1 4 -1.07530625000E-04 1 2 4 -1.17553206250E-02 2 2 4 -5.05578812500E-03 3 2 4 1.92500687500E-03 4 2 4 7.01956250000E-04 1 3 4 -1.94542500000E-03 2 3 4 1.92500687500E-03 3 3 4 -5.76905625000E-04 4 3 4 -1.07530625000E-04 1 4 4 -1.07530625000E-04 2 4 4 7.01956250000E-04 3 4 4 -1.07530625000E-04 4 4 4 2.27637437500E-03 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.40000644000175000017500000000414612341332531022620 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.02696205 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.11439892 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.02696205 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.02696205 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11439892 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02696205 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.11439892 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02696205 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.02696205 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.02696205 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.02696205 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11439892 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.02696205 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.02696205 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.11439892 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.11439892 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02696205 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.02696205 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.20000644000175000017500000000542412341332531022614 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.03047133 -0.00000000 -0.02554837 -0.00000000 0.02554837 0.00000000 -0.02554837 0.00000000 0.03047133 -0.00000000 -0.02554837 0.00000000 0.02554837 0.00000000 -0.02554837 -0.00000000 0.03047133 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03047133 0.00000000 -0.02554837 -0.00000000 -0.02554837 -0.00000000 -0.02554837 -0.00000000 0.03047133 -0.00000000 0.02554837 0.00000000 -0.02554837 0.00000000 0.02554837 0.00000000 0.03047133 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.03047133 -0.00000000 -0.02554837 0.00000000 0.02554837 -0.00000000 -0.02554837 -0.00000000 0.03047133 0.00000000 -0.02554837 -0.00000000 0.02554837 0.00000000 -0.02554837 -0.00000000 0.03047133 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.03047133 0.00000000 0.02554837 0.00000000 0.02554837 0.00000000 0.02554837 0.00000000 0.03047133 0.00000000 0.02554837 -0.00000000 0.02554837 0.00000000 0.02554837 0.00000000 0.03047133 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03047133 0.00000000 0.02554837 0.00000000 0.02554837 -0.00000000 0.02554837 0.00000000 0.03047133 -0.00000000 0.02554837 -0.00000000 0.02554837 0.00000000 0.02554837 0.00000000 0.03047133 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.03047133 -0.00000000 0.02554837 0.00000000 -0.02554837 -0.00000000 0.02554837 0.00000000 0.03047133 0.00000000 -0.02554837 -0.00000000 -0.02554837 0.00000000 -0.02554837 -0.00000000 0.03047133 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.03047133 0.00000000 -0.02554837 0.00000000 -0.02554837 -0.00000000 -0.02554837 -0.00000000 0.03047133 -0.00000000 0.02554837 0.00000000 -0.02554837 0.00000000 0.02554837 0.00000000 0.03047133 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.03047133 -0.00000000 0.02554837 0.00000000 -0.02554837 0.00000000 0.02554837 0.00000000 0.03047133 0.00000000 -0.02554837 -0.00000000 -0.02554837 -0.00000000 -0.02554837 -0.00000000 0.03047133 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.50000644000175000017500000002020412341332531022603 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.05782867 -0.00000000 -0.04166403 -0.00000000 0.02624166 -0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 -0.04166403 0.00000000 0.02624166 -0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05782867 -0.00000000 -0.04166403 -0.00000000 -0.02624166 0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 0.04166403 -0.00000000 -0.02624166 0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05782867 -0.00000000 0.04166403 0.00000000 0.02624166 -0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 0.04166403 -0.00000000 0.02624166 -0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.05782867 -0.00000000 0.04166403 0.00000000 -0.02624166 0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 -0.04166403 0.00000000 -0.02624166 0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.05782867 -0.00000000 -0.04166403 -0.00000000 0.02624166 -0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 -0.04166403 0.00000000 0.02624166 -0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14980457 0.00000000 -0.04166403 0.00000000 0.04166403 -0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 -0.02624166 0.00000000 0.04166403 0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.05782867 -0.00000000 -0.02624166 0.00000000 0.04166403 0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 -0.04166403 -0.00000000 0.04166403 -0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.05782867 -0.00000000 0.04166403 0.00000000 0.02624166 -0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 0.04166403 -0.00000000 0.02624166 -0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.05782867 -0.00000000 -0.04166403 -0.00000000 -0.02624166 0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 0.04166403 -0.00000000 -0.02624166 0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.05782867 -0.00000000 0.04166403 0.00000000 -0.02624166 0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 -0.04166403 0.00000000 -0.02624166 0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.05782867 -0.00000000 -0.02624166 0.00000000 -0.04166403 -0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 0.04166403 0.00000000 -0.04166403 0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14980457 0.00000000 -0.04166403 0.00000000 -0.04166403 0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 0.02624166 -0.00000000 -0.04166403 -0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14980457 0.00000000 0.04166403 -0.00000000 -0.04166403 0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 -0.02624166 0.00000000 -0.04166403 -0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14980457 0.00000000 0.04166403 -0.00000000 0.04166403 -0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 0.02624166 -0.00000000 0.04166403 0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.05782867 -0.00000000 0.02624166 -0.00000000 -0.04166403 -0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 -0.04166403 -0.00000000 -0.04166403 0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.05782867 -0.00000000 -0.02624166 0.00000000 0.04166403 0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 -0.04166403 -0.00000000 0.04166403 -0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05782867 -0.00000000 0.02624166 -0.00000000 0.04166403 0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 0.04166403 0.00000000 0.04166403 -0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14980457 0.00000000 -0.04166403 0.00000000 0.04166403 -0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 -0.02624166 0.00000000 0.04166403 0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.05782867 -0.00000000 0.02624166 -0.00000000 -0.04166403 -0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 -0.04166403 -0.00000000 -0.04166403 0.00000000 -0.04166403 0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14980457 0.00000000 0.04166403 -0.00000000 0.04166403 -0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 0.02624166 -0.00000000 0.04166403 0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14980457 0.00000000 0.04166403 -0.00000000 -0.04166403 0.00000000 0.04166403 0.00000000 0.05782867 -0.00000000 -0.02624166 0.00000000 -0.04166403 -0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.05782867 -0.00000000 0.02624166 -0.00000000 0.04166403 0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 0.04166403 0.00000000 0.04166403 -0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14980457 0.00000000 -0.04166403 0.00000000 -0.04166403 0.00000000 -0.04166403 -0.00000000 0.05782867 -0.00000000 0.02624166 -0.00000000 -0.04166403 -0.00000000 0.02624166 -0.00000000 0.05782867 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05782867 -0.00000000 -0.02624166 0.00000000 -0.04166403 -0.00000000 -0.02624166 0.00000000 0.05782867 -0.00000000 0.04166403 0.00000000 -0.04166403 0.00000000 0.04166403 -0.00000000 0.14980457 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.40000644000175000017500000000414612341332531022611 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.03046909 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.13214194 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.03046909 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.03046909 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.13214194 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.03046909 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.13214194 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03046909 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.03046909 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.03046909 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03046909 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.13214194 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.03046909 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.03046909 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.13214194 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.13214194 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.03046909 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.03046909 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.70000644000175000017500000000214112341332531022615 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.04953833 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.16225619 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04953833 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.16225619 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04953833 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04953833 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.04953833 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04953833 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16225619 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.40000644000175000017500000000414612341332531022615 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.02122528 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06988729 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.02122528 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.02122528 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.06988729 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.02122528 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.06988729 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02122528 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.02122528 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.02122528 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.02122528 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.06988729 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.02122528 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.02122528 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06988729 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.06988729 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02122528 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02122528 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.20000644000175000017500000000542412341332531022607 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.00242339 -0.00000000 -0.00225290 -0.00000000 0.00225290 0.00000000 -0.00225290 0.00000000 0.00242339 0.00000000 -0.00225290 0.00000000 0.00225290 -0.00000000 -0.00225290 -0.00000000 0.00242339 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.00242339 0.00000000 -0.00225290 0.00000000 -0.00225290 0.00000000 -0.00225290 0.00000000 0.00242339 0.00000000 0.00225290 0.00000000 -0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.00242339 -0.00000000 -0.00225290 0.00000000 0.00225290 -0.00000000 -0.00225290 0.00000000 0.00242339 0.00000000 -0.00225290 0.00000000 0.00225290 -0.00000000 -0.00225290 0.00000000 0.00242339 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.00242339 0.00000000 0.00225290 0.00000000 0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 0.00000000 0.00225290 0.00000000 0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.00242339 0.00000000 0.00225290 0.00000000 0.00225290 -0.00000000 0.00225290 0.00000000 0.00242339 0.00000000 0.00225290 -0.00000000 0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.00242339 -0.00000000 0.00225290 0.00000000 -0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 0.00000000 -0.00225290 -0.00000000 -0.00225290 0.00000000 -0.00225290 -0.00000000 0.00242339 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.00242339 0.00000000 -0.00225290 0.00000000 -0.00225290 0.00000000 -0.00225290 0.00000000 0.00242339 0.00000000 0.00225290 0.00000000 -0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.00242339 0.00000000 0.00225290 -0.00000000 -0.00225290 0.00000000 0.00225290 0.00000000 0.00242339 -0.00000000 -0.00225290 0.00000000 -0.00225290 -0.00000000 -0.00225290 0.00000000 0.00242339 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.60000644000175000017500000001016012341332531022614 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.09896746 0.00000000 0.00000000 -0.00000000 0.08994759 0.00000000 0.00000000 -0.00000000 0.06511875 0.00000000 0.00000000 -0.00000000 0.08994759 0.00000000 0.00000000 -0.00000000 0.09896746 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.09896746 -0.00000000 0.00000000 -0.00000000 -0.08994759 0.00000000 0.00000000 -0.00000000 0.06511875 -0.00000000 0.00000000 0.00000000 -0.08994759 0.00000000 0.00000000 0.00000000 0.09896746 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.09896746 0.00000000 0.00000000 0.00000000 0.08994759 0.00000000 0.00000000 0.00000000 0.06511875 0.00000000 0.00000000 0.00000000 0.08994759 0.00000000 0.00000000 0.00000000 0.09896746 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.09896746 -0.00000000 0.00000000 -0.00000000 -0.08994759 0.00000000 0.00000000 -0.00000000 0.06511875 -0.00000000 0.00000000 0.00000000 -0.08994759 0.00000000 0.00000000 0.00000000 0.09896746 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.06511875 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09896746 0.00000000 -0.08994759 0.00000000 0.00000000 0.00000000 -0.08994759 0.00000000 0.09896746 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.09896746 -0.00000000 -0.08994759 0.00000000 0.00000000 -0.00000000 -0.08994759 0.00000000 0.09896746 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06511875 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.06511875 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.09896746 -0.00000000 0.08994759 -0.00000000 0.00000000 -0.00000000 0.08994759 -0.00000000 0.09896746 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.06511875 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.09896746 -0.00000000 0.08994759 -0.00000000 0.00000000 -0.00000000 0.08994759 -0.00000000 0.09896746 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.09896746 0.00000000 0.08994759 0.00000000 -0.00000000 0.00000000 0.08994759 0.00000000 0.09896746 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.06511875 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.09896746 -0.00000000 -0.08994759 0.00000000 0.00000000 -0.00000000 -0.08994759 0.00000000 0.09896746 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06511875 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.09896746 0.00000000 0.08994759 0.00000000 -0.00000000 0.00000000 0.08994759 0.00000000 0.09896746 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.06511875 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.06511875 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.09896746 0.00000000 -0.08994759 0.00000000 0.00000000 0.00000000 -0.08994759 0.00000000 0.09896746 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.70000644000175000017500000000214112341332531022612 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.05245824 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.17655172 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.05245824 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.17655172 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05245824 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05245824 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.05245824 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05245824 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.17655172 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.80000644000175000017500000000525512341332531024353 0ustar mbamba -0.500000 -1.000000 0.000000 10 3 0.391790E-05 0.565439E-05 0.565439E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0325 gamma= 2.48 GHz lambda( 2)= 0.0616 gamma= 6.77 GHz lambda( 3)= 0.0616 gamma= 6.77 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0675 gamma= 5.80 GHz lambda( 2)= 0.1048 gamma= 13.00 GHz lambda( 3)= 0.1047 gamma= 12.99 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0729 gamma= 6.64 GHz lambda( 2)= 0.1110 gamma= 14.60 GHz lambda( 3)= 0.1108 gamma= 14.57 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0707 gamma= 6.67 GHz lambda( 2)= 0.1125 gamma= 15.32 GHz lambda( 3)= 0.1121 gamma= 15.27 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0683 gamma= 6.63 GHz lambda( 2)= 0.1165 gamma= 16.31 GHz lambda( 3)= 0.1160 gamma= 16.25 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0673 gamma= 6.69 GHz lambda( 2)= 0.1233 gamma= 17.69 GHz lambda( 3)= 0.1228 gamma= 17.62 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0678 gamma= 6.88 GHz lambda( 2)= 0.1320 gamma= 19.34 GHz lambda( 3)= 0.1315 gamma= 19.27 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0694 gamma= 7.18 GHz lambda( 2)= 0.1411 gamma= 21.04 GHz lambda( 3)= 0.1406 gamma= 20.97 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0716 gamma= 7.51 GHz lambda( 2)= 0.1494 gamma= 22.61 GHz lambda( 3)= 0.1489 gamma= 22.53 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.80000644000175000017500000000414612341332531022617 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.02760897 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.06183878 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.06183878 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.06183878 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06183878 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02760897 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.06183878 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06183878 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02760897 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.02760897 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.06183878 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.06183878 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.06183878 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02760897 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06183878 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.06183878 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02760897 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06183878 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.40000644000175000017500000000414612341332531022617 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.02491248 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10218783 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.02491248 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.02491248 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10218783 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.02491248 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.10218783 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02491248 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.02491248 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.02491248 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02491248 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.10218783 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.02491248 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.02491248 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.10218783 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.10218783 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02491248 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02491248 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.80000644000175000017500000000414612341332531022623 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03182288 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.08402381 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.08402381 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.08402381 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.08402381 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03182288 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.08402381 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.08402381 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.03182288 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03182288 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.08402381 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.08402381 -0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.08402381 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.03182288 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.08402381 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.08402381 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.03182288 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.08402381 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.10000644000175000017500000000066312341332531022616 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00235272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00235272 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00235272 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.70000644000175000017500000000214112341332531022613 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.05111064 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.16661630 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05111064 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.16661630 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05111064 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05111064 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.05111064 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.05111064 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16661630 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.20000644000175000017500000000542412341332531022611 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.03127869 -0.00000000 -0.02828881 0.00000000 0.02828881 -0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 -0.02828881 0.00000000 0.02828881 -0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03127869 -0.00000000 -0.02828881 -0.00000000 -0.02828881 -0.00000000 -0.02828881 -0.00000000 0.03127869 -0.00000000 0.02828881 0.00000000 -0.02828881 -0.00000000 0.02828881 0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.03127869 -0.00000000 -0.02828881 0.00000000 0.02828881 -0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 -0.02828881 0.00000000 0.02828881 -0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.03127869 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03127869 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.03127869 -0.00000000 0.02828881 -0.00000000 -0.02828881 0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 -0.02828881 0.00000000 -0.02828881 0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.03127869 -0.00000000 -0.02828881 -0.00000000 -0.02828881 0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 0.02828881 -0.00000000 -0.02828881 -0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.03127869 -0.00000000 0.02828881 -0.00000000 -0.02828881 0.00000000 0.02828881 -0.00000000 0.03127869 -0.00000000 -0.02828881 0.00000000 -0.02828881 0.00000000 -0.02828881 0.00000000 0.03127869 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.80000644000175000017500000000414612341332531022615 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.00003903 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00014349 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00014349 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.00014349 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00014349 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00003903 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.00014349 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00014349 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00003903 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.00003903 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00014349 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00014349 -0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.00014349 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00003903 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00014349 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.00014349 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00003903 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00014349 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.620000644000175000017500000004546512341332531023252 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 4 4 4 1 1 1 1 1 1 1 7.26701162500E-02 2 1 1 -1.04934396875E-02 3 1 1 8.70889375000E-04 4 1 1 -1.04934396875E-02 1 2 1 9.70834687500E-03 2 2 1 -4.59380312500E-04 3 2 1 -1.00134062500E-03 4 2 1 -1.04934396875E-02 1 3 1 -3.07532300000E-02 2 3 1 -4.59380312500E-04 3 3 1 8.70889375000E-04 4 3 1 -4.59380312500E-04 1 4 1 9.70834687500E-03 2 4 1 -1.04934396875E-02 3 4 1 -1.00134062500E-03 4 4 1 -4.59380312500E-04 1 1 2 -1.04934396875E-02 2 1 2 -1.00134062500E-03 3 1 2 -4.59380312500E-04 4 1 2 9.70834687500E-03 1 2 2 -4.59380312500E-04 2 2 2 3.52866862500E-02 3 2 2 -4.59380312500E-04 4 2 2 1.45077562500E-03 1 3 2 -4.59380312500E-04 2 3 2 -1.00134062500E-03 3 3 2 6.64949531250E-03 4 3 2 -1.01636631250E-02 1 4 2 -1.04934396875E-02 2 4 2 -2.95381225000E-02 3 4 2 6.64949531250E-03 4 4 2 1.45077562500E-03 1 1 3 8.70889375000E-04 2 1 3 -4.59380312500E-04 3 1 3 -3.07532300000E-02 4 1 3 -4.59380312500E-04 1 2 3 -1.00134062500E-03 2 2 3 -4.59380312500E-04 3 2 3 -1.01636631250E-02 4 2 3 6.64949531250E-03 1 3 3 8.70889375000E-04 2 3 3 6.64949531250E-03 3 3 3 1.59861862500E-02 4 3 3 6.64949531250E-03 1 4 3 -1.00134062500E-03 2 4 3 6.64949531250E-03 3 4 3 -1.01636631250E-02 4 4 3 -4.59380312500E-04 1 1 4 -1.04934396875E-02 2 1 4 9.70834687500E-03 3 1 4 -4.59380312500E-04 4 1 4 -1.00134062500E-03 1 2 4 -1.04934396875E-02 2 2 4 1.45077562500E-03 3 2 4 6.64949531250E-03 4 2 4 -2.95381225000E-02 1 3 4 -4.59380312500E-04 2 3 4 -1.01636631250E-02 3 3 4 6.64949531250E-03 4 3 4 -1.00134062500E-03 1 4 4 -4.59380312500E-04 2 4 4 1.45077562500E-03 3 4 4 -4.59380312500E-04 4 4 4 3.52866862500E-02 1 2 1 1 1 1 1 -7.58941520740E-19 2 1 1 0.00000000000E+00 3 1 1 0.00000000000E+00 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 1.61234681250E-02 3 2 1 -1.50928250000E-03 4 2 1 -2.08088206250E-02 1 3 1 0.00000000000E+00 2 3 1 -1.50928250000E-03 3 3 1 3.99900000000E-04 4 3 1 -1.50928250000E-03 1 4 1 0.00000000000E+00 2 4 1 -2.08088206250E-02 3 4 1 -1.50928250000E-03 4 4 1 1.61234681250E-02 1 1 2 2.08088206250E-02 2 1 2 1.50928250000E-03 3 1 2 -1.61234681250E-02 4 1 2 0.00000000000E+00 1 2 2 1.50928250000E-03 2 2 2 0.00000000000E+00 3 2 2 -1.50928250000E-03 4 2 2 0.00000000000E+00 1 3 2 -1.61234681250E-02 2 3 2 -1.50928250000E-03 3 3 2 1.36041856250E-02 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 1.08420217249E-19 4 4 2 0.00000000000E+00 1 1 3 -3.99900000000E-04 2 1 3 1.50928250000E-03 3 1 3 0.00000000000E+00 4 1 3 1.50928250000E-03 1 2 3 1.50928250000E-03 2 2 3 1.61234681250E-02 3 2 3 1.08420217249E-19 4 2 3 -1.36041856250E-02 1 3 3 0.00000000000E+00 2 3 3 0.00000000000E+00 3 3 3 -1.08420217249E-19 4 3 3 0.00000000000E+00 1 4 3 1.50928250000E-03 2 4 3 -1.36041856250E-02 3 4 3 1.08420217249E-19 4 4 3 1.61234681250E-02 1 1 4 2.08088206250E-02 2 1 4 0.00000000000E+00 3 1 4 -1.61234681250E-02 4 1 4 1.50928250000E-03 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 1.08420217249E-19 4 2 4 0.00000000000E+00 1 3 4 -1.61234681250E-02 2 3 4 0.00000000000E+00 3 3 4 1.36041856250E-02 4 3 4 -1.50928250000E-03 1 4 4 1.50928250000E-03 2 4 4 0.00000000000E+00 3 4 4 -1.50928250000E-03 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 3.25260651746E-19 2 1 1 2.08088206250E-02 3 1 1 -3.99900000000E-04 4 1 1 2.08088206250E-02 1 2 1 -1.08420217249E-19 2 2 1 1.50928250000E-03 3 2 1 1.50928250000E-03 4 2 1 0.00000000000E+00 1 3 1 -4.87890977618E-19 2 3 1 -1.61234681250E-02 3 3 1 3.25260651746E-19 4 3 1 -1.61234681250E-02 1 4 1 -1.08420217249E-19 2 4 1 0.00000000000E+00 3 4 1 1.50928250000E-03 4 4 1 1.50928250000E-03 1 1 2 -5.42101086243E-20 2 1 2 1.50928250000E-03 3 1 2 1.50928250000E-03 4 1 2 1.08420217249E-19 1 2 2 1.61234681250E-02 2 2 2 0.00000000000E+00 3 2 2 1.61234681250E-02 4 2 2 0.00000000000E+00 1 3 2 -1.50928250000E-03 2 3 2 -1.50928250000E-03 3 3 2 -5.42101086243E-20 4 3 2 1.08420217249E-19 1 4 2 -2.08088206250E-02 2 4 2 0.00000000000E+00 3 4 2 -1.36041856250E-02 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 -1.61234681250E-02 3 1 3 2.71050543121E-19 4 1 3 -1.61234681250E-02 1 2 3 -1.50928250000E-03 2 2 3 -1.50928250000E-03 3 2 3 -1.08420217249E-19 4 2 3 0.00000000000E+00 1 3 3 3.99900000000E-04 2 3 3 1.36041856250E-02 3 3 3 -4.33680868994E-19 4 3 3 1.36041856250E-02 1 4 3 -1.50928250000E-03 2 4 3 0.00000000000E+00 3 4 3 -1.08420217249E-19 4 4 3 -1.50928250000E-03 1 1 4 -5.42101086243E-20 2 1 4 1.08420217249E-19 3 1 4 1.50928250000E-03 4 1 4 1.50928250000E-03 1 2 4 -2.08088206250E-02 2 2 4 0.00000000000E+00 3 2 4 -1.36041856250E-02 4 2 4 0.00000000000E+00 1 3 4 -1.50928250000E-03 2 3 4 1.08420217249E-19 3 3 4 -5.42101086243E-20 4 3 4 -1.50928250000E-03 1 4 4 1.61234681250E-02 2 4 4 0.00000000000E+00 3 4 4 1.61234681250E-02 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 -7.58941520740E-19 2 1 1 0.00000000000E+00 3 1 1 0.00000000000E+00 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 1.61234681250E-02 3 2 1 -1.50928250000E-03 4 2 1 -2.08088206250E-02 1 3 1 0.00000000000E+00 2 3 1 -1.50928250000E-03 3 3 1 3.99900000000E-04 4 3 1 -1.50928250000E-03 1 4 1 0.00000000000E+00 2 4 1 -2.08088206250E-02 3 4 1 -1.50928250000E-03 4 4 1 1.61234681250E-02 1 1 2 2.08088206250E-02 2 1 2 1.50928250000E-03 3 1 2 -1.61234681250E-02 4 1 2 0.00000000000E+00 1 2 2 1.50928250000E-03 2 2 2 0.00000000000E+00 3 2 2 -1.50928250000E-03 4 2 2 0.00000000000E+00 1 3 2 -1.61234681250E-02 2 3 2 -1.50928250000E-03 3 3 2 1.36041856250E-02 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 1.08420217249E-19 4 4 2 0.00000000000E+00 1 1 3 -3.99900000000E-04 2 1 3 1.50928250000E-03 3 1 3 0.00000000000E+00 4 1 3 1.50928250000E-03 1 2 3 1.50928250000E-03 2 2 3 1.61234681250E-02 3 2 3 1.08420217249E-19 4 2 3 -1.36041856250E-02 1 3 3 0.00000000000E+00 2 3 3 0.00000000000E+00 3 3 3 -1.08420217249E-19 4 3 3 0.00000000000E+00 1 4 3 1.50928250000E-03 2 4 3 -1.36041856250E-02 3 4 3 1.08420217249E-19 4 4 3 1.61234681250E-02 1 1 4 2.08088206250E-02 2 1 4 0.00000000000E+00 3 1 4 -1.61234681250E-02 4 1 4 1.50928250000E-03 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 1.08420217249E-19 4 2 4 0.00000000000E+00 1 3 4 -1.61234681250E-02 2 3 4 0.00000000000E+00 3 3 4 1.36041856250E-02 4 3 4 -1.50928250000E-03 1 4 4 1.50928250000E-03 2 4 4 0.00000000000E+00 3 4 4 -1.50928250000E-03 4 4 4 0.00000000000E+00 2 2 1 1 1 1 1 7.26701162500E-02 2 1 1 9.70834687500E-03 3 1 1 -3.07532300000E-02 4 1 1 9.70834687500E-03 1 2 1 -1.04934396875E-02 2 2 1 -4.59380312500E-04 3 2 1 -4.59380312500E-04 4 2 1 -1.04934396875E-02 1 3 1 8.70889375000E-04 2 3 1 -1.00134062500E-03 3 3 1 8.70889375000E-04 4 3 1 -1.00134062500E-03 1 4 1 -1.04934396875E-02 2 4 1 -1.04934396875E-02 3 4 1 -4.59380312500E-04 4 4 1 -4.59380312500E-04 1 1 2 -1.04934396875E-02 2 1 2 -4.59380312500E-04 3 1 2 -4.59380312500E-04 4 1 2 -1.04934396875E-02 1 2 2 -1.00134062500E-03 2 2 2 3.52866862500E-02 3 2 2 -1.00134062500E-03 4 2 2 -2.95381225000E-02 1 3 2 -4.59380312500E-04 2 3 2 -4.59380312500E-04 3 3 2 6.64949531250E-03 4 3 2 6.64949531250E-03 1 4 2 9.70834687500E-03 2 4 2 1.45077562500E-03 3 4 2 -1.01636631250E-02 4 4 2 1.45077562500E-03 1 1 3 8.70889375000E-04 2 1 3 -1.00134062500E-03 3 1 3 8.70889375000E-04 4 1 3 -1.00134062500E-03 1 2 3 -4.59380312500E-04 2 2 3 -4.59380312500E-04 3 2 3 6.64949531250E-03 4 2 3 6.64949531250E-03 1 3 3 -3.07532300000E-02 2 3 3 -1.01636631250E-02 3 3 3 1.59861862500E-02 4 3 3 -1.01636631250E-02 1 4 3 -4.59380312500E-04 2 4 3 6.64949531250E-03 3 4 3 6.64949531250E-03 4 4 3 -4.59380312500E-04 1 1 4 -1.04934396875E-02 2 1 4 -1.04934396875E-02 3 1 4 -4.59380312500E-04 4 1 4 -4.59380312500E-04 1 2 4 9.70834687500E-03 2 2 4 1.45077562500E-03 3 2 4 -1.01636631250E-02 4 2 4 1.45077562500E-03 1 3 4 -4.59380312500E-04 2 3 4 6.64949531250E-03 3 3 4 6.64949531250E-03 4 3 4 -4.59380312500E-04 1 4 4 -1.00134062500E-03 2 4 4 -2.95381225000E-02 3 4 4 -1.00134062500E-03 4 4 4 3.52866862500E-02 2 3 1 1 1 1 1 3.25260651746E-19 2 1 1 1.08420217249E-19 3 1 1 2.71050543121E-19 4 1 1 1.08420217249E-19 1 2 1 -2.08088206250E-02 2 2 1 -1.50928250000E-03 3 2 1 1.61234681250E-02 4 2 1 0.00000000000E+00 1 3 1 3.99900000000E-04 2 3 1 -1.50928250000E-03 3 3 1 3.25260651746E-19 4 3 1 -1.50928250000E-03 1 4 1 -2.08088206250E-02 2 4 1 0.00000000000E+00 3 4 1 1.61234681250E-02 4 4 1 -1.50928250000E-03 1 1 2 -5.42101086243E-20 2 1 2 -1.61234681250E-02 3 1 2 1.50928250000E-03 4 1 2 2.08088206250E-02 1 2 2 -1.50928250000E-03 2 2 2 0.00000000000E+00 3 2 2 1.50928250000E-03 4 2 2 0.00000000000E+00 1 3 2 -1.50928250000E-03 2 3 2 -1.61234681250E-02 3 3 2 -5.42101086243E-20 4 3 2 1.36041856250E-02 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 -1.08420217249E-19 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 1.50928250000E-03 3 1 3 -3.99900000000E-04 4 1 3 1.50928250000E-03 1 2 3 1.61234681250E-02 2 2 3 1.50928250000E-03 3 2 3 -1.36041856250E-02 4 2 3 0.00000000000E+00 1 3 3 -4.87890977618E-19 2 3 3 1.08420217249E-19 3 3 3 -4.33680868994E-19 4 3 3 1.08420217249E-19 1 4 3 1.61234681250E-02 2 4 3 0.00000000000E+00 3 4 3 -1.36041856250E-02 4 4 3 1.50928250000E-03 1 1 4 -5.42101086243E-20 2 1 4 2.08088206250E-02 3 1 4 1.50928250000E-03 4 1 4 -1.61234681250E-02 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 -1.08420217249E-19 4 2 4 0.00000000000E+00 1 3 4 -1.50928250000E-03 2 3 4 1.36041856250E-02 3 3 4 -5.42101086243E-20 4 3 4 -1.61234681250E-02 1 4 4 -1.50928250000E-03 2 4 4 0.00000000000E+00 3 4 4 1.50928250000E-03 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 3.25260651746E-19 2 1 1 2.08088206250E-02 3 1 1 -3.99900000000E-04 4 1 1 2.08088206250E-02 1 2 1 -1.08420217249E-19 2 2 1 1.50928250000E-03 3 2 1 1.50928250000E-03 4 2 1 0.00000000000E+00 1 3 1 -4.87890977618E-19 2 3 1 -1.61234681250E-02 3 3 1 3.25260651746E-19 4 3 1 -1.61234681250E-02 1 4 1 -1.08420217249E-19 2 4 1 0.00000000000E+00 3 4 1 1.50928250000E-03 4 4 1 1.50928250000E-03 1 1 2 -5.42101086243E-20 2 1 2 1.50928250000E-03 3 1 2 1.50928250000E-03 4 1 2 1.08420217249E-19 1 2 2 1.61234681250E-02 2 2 2 0.00000000000E+00 3 2 2 1.61234681250E-02 4 2 2 0.00000000000E+00 1 3 2 -1.50928250000E-03 2 3 2 -1.50928250000E-03 3 3 2 -5.42101086243E-20 4 3 2 1.08420217249E-19 1 4 2 -2.08088206250E-02 2 4 2 0.00000000000E+00 3 4 2 -1.36041856250E-02 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 -1.61234681250E-02 3 1 3 2.71050543121E-19 4 1 3 -1.61234681250E-02 1 2 3 -1.50928250000E-03 2 2 3 -1.50928250000E-03 3 2 3 -1.08420217249E-19 4 2 3 0.00000000000E+00 1 3 3 3.99900000000E-04 2 3 3 1.36041856250E-02 3 3 3 -4.33680868994E-19 4 3 3 1.36041856250E-02 1 4 3 -1.50928250000E-03 2 4 3 0.00000000000E+00 3 4 3 -1.08420217249E-19 4 4 3 -1.50928250000E-03 1 1 4 -5.42101086243E-20 2 1 4 1.08420217249E-19 3 1 4 1.50928250000E-03 4 1 4 1.50928250000E-03 1 2 4 -2.08088206250E-02 2 2 4 0.00000000000E+00 3 2 4 -1.36041856250E-02 4 2 4 0.00000000000E+00 1 3 4 -1.50928250000E-03 2 3 4 1.08420217249E-19 3 3 4 -5.42101086243E-20 4 3 4 -1.50928250000E-03 1 4 4 1.61234681250E-02 2 4 4 0.00000000000E+00 3 4 4 1.61234681250E-02 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 3.25260651746E-19 2 1 1 1.08420217249E-19 3 1 1 2.71050543121E-19 4 1 1 1.08420217249E-19 1 2 1 -2.08088206250E-02 2 2 1 -1.50928250000E-03 3 2 1 1.61234681250E-02 4 2 1 0.00000000000E+00 1 3 1 3.99900000000E-04 2 3 1 -1.50928250000E-03 3 3 1 3.25260651746E-19 4 3 1 -1.50928250000E-03 1 4 1 -2.08088206250E-02 2 4 1 0.00000000000E+00 3 4 1 1.61234681250E-02 4 4 1 -1.50928250000E-03 1 1 2 -5.42101086243E-20 2 1 2 -1.61234681250E-02 3 1 2 1.50928250000E-03 4 1 2 2.08088206250E-02 1 2 2 -1.50928250000E-03 2 2 2 0.00000000000E+00 3 2 2 1.50928250000E-03 4 2 2 0.00000000000E+00 1 3 2 -1.50928250000E-03 2 3 2 -1.61234681250E-02 3 3 2 -5.42101086243E-20 4 3 2 1.36041856250E-02 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 -1.08420217249E-19 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 1.50928250000E-03 3 1 3 -3.99900000000E-04 4 1 3 1.50928250000E-03 1 2 3 1.61234681250E-02 2 2 3 1.50928250000E-03 3 2 3 -1.36041856250E-02 4 2 3 0.00000000000E+00 1 3 3 -4.87890977618E-19 2 3 3 1.08420217249E-19 3 3 3 -4.33680868994E-19 4 3 3 1.08420217249E-19 1 4 3 1.61234681250E-02 2 4 3 0.00000000000E+00 3 4 3 -1.36041856250E-02 4 4 3 1.50928250000E-03 1 1 4 -5.42101086243E-20 2 1 4 2.08088206250E-02 3 1 4 1.50928250000E-03 4 1 4 -1.61234681250E-02 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 -1.08420217249E-19 4 2 4 0.00000000000E+00 1 3 4 -1.50928250000E-03 2 3 4 1.36041856250E-02 3 3 4 -5.42101086243E-20 4 3 4 -1.61234681250E-02 1 4 4 -1.50928250000E-03 2 4 4 0.00000000000E+00 3 4 4 1.50928250000E-03 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.26701162500E-02 2 1 1 -1.04934396875E-02 3 1 1 8.70889375000E-04 4 1 1 -1.04934396875E-02 1 2 1 -1.04934396875E-02 2 2 1 -1.00134062500E-03 3 2 1 -4.59380312500E-04 4 2 1 9.70834687500E-03 1 3 1 8.70889375000E-04 2 3 1 -4.59380312500E-04 3 3 1 -3.07532300000E-02 4 3 1 -4.59380312500E-04 1 4 1 -1.04934396875E-02 2 4 1 9.70834687500E-03 3 4 1 -4.59380312500E-04 4 4 1 -1.00134062500E-03 1 1 2 9.70834687500E-03 2 1 2 -4.59380312500E-04 3 1 2 -1.00134062500E-03 4 1 2 -1.04934396875E-02 1 2 2 -4.59380312500E-04 2 2 2 3.52866862500E-02 3 2 2 -4.59380312500E-04 4 2 2 1.45077562500E-03 1 3 2 -1.00134062500E-03 2 3 2 -4.59380312500E-04 3 3 2 -1.01636631250E-02 4 3 2 6.64949531250E-03 1 4 2 -1.04934396875E-02 2 4 2 1.45077562500E-03 3 4 2 6.64949531250E-03 4 4 2 -2.95381225000E-02 1 1 3 -3.07532300000E-02 2 1 3 -4.59380312500E-04 3 1 3 8.70889375000E-04 4 1 3 -4.59380312500E-04 1 2 3 -4.59380312500E-04 2 2 3 -1.00134062500E-03 3 2 3 6.64949531250E-03 4 2 3 -1.01636631250E-02 1 3 3 8.70889375000E-04 2 3 3 6.64949531250E-03 3 3 3 1.59861862500E-02 4 3 3 6.64949531250E-03 1 4 3 -4.59380312500E-04 2 4 3 -1.01636631250E-02 3 4 3 6.64949531250E-03 4 4 3 -1.00134062500E-03 1 1 4 9.70834687500E-03 2 1 4 -1.04934396875E-02 3 1 4 -1.00134062500E-03 4 1 4 -4.59380312500E-04 1 2 4 -1.04934396875E-02 2 2 4 -2.95381225000E-02 3 2 4 6.64949531250E-03 4 2 4 1.45077562500E-03 1 3 4 -1.00134062500E-03 2 3 4 6.64949531250E-03 3 3 4 -1.01636631250E-02 4 3 4 -4.59380312500E-04 1 4 4 -4.59380312500E-04 2 4 4 1.45077562500E-03 3 4 4 -4.59380312500E-04 4 4 4 3.52866862500E-02 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.40000644000175000017500000000414612341332531022612 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.00881241 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02416172 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00881241 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.00881241 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.02416172 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00881241 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.02416172 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00881241 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00881241 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.00881241 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00881241 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.02416172 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.00881241 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00881241 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.02416172 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.02416172 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00881241 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00881241 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.60000644000175000017500000001016012341332531022606 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.19815696 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.04600843 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.19815696 0.00000000 0.00000000 0.00000000 -0.18597291 -0.00000000 0.00000000 0.00000000 0.04600843 0.00000000 0.00000000 -0.00000000 -0.18597291 -0.00000000 0.00000000 -0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.19815696 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.04600843 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.19815696 0.00000000 0.00000000 0.00000000 -0.18597291 -0.00000000 0.00000000 0.00000000 0.04600843 0.00000000 0.00000000 -0.00000000 -0.18597291 -0.00000000 0.00000000 -0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.04600843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19815696 0.00000000 -0.18597291 0.00000000 0.00000000 0.00000000 -0.18597291 0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.19815696 0.00000000 -0.18597291 -0.00000000 0.00000000 0.00000000 -0.18597291 -0.00000000 0.19815696 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.04600843 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.04600843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19815696 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.04600843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19815696 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.19815696 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.19815696 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.19815696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04600843 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.19815696 0.00000000 -0.18597291 -0.00000000 0.00000000 0.00000000 -0.18597291 -0.00000000 0.19815696 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.04600843 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.19815696 0.00000000 0.18597291 0.00000000 0.00000000 0.00000000 0.18597291 0.00000000 0.19815696 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04600843 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.04600843 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.19815696 0.00000000 -0.18597291 0.00000000 0.00000000 0.00000000 -0.18597291 0.00000000 0.19815696 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.60000644000175000017500000001016012341332531022605 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.27981238 0.00000000 0.00000000 0.00000000 0.26663977 0.00000000 -0.00000000 0.00000000 0.02936031 0.00000000 -0.00000000 0.00000000 0.26663977 0.00000000 0.00000000 0.00000000 0.27981238 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.27981238 -0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.00000000 -0.00000000 0.02936031 -0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.00000000 -0.00000000 0.27981238 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.27981238 0.00000000 0.00000000 0.00000000 0.26663977 0.00000000 -0.00000000 0.00000000 0.02936031 0.00000000 -0.00000000 0.00000000 0.26663977 0.00000000 0.00000000 0.00000000 0.27981238 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.27981238 -0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.00000000 -0.00000000 0.02936031 -0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.00000000 -0.00000000 0.27981238 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.02936031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27981238 0.00000000 -0.26663977 0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.27981238 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.27981238 -0.00000000 -0.26663977 0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.27981238 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.02936031 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.02936031 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.27981238 -0.00000000 0.26663977 -0.00000000 0.00000000 0.00000000 0.26663977 -0.00000000 0.27981238 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.02936031 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.27981238 -0.00000000 0.26663977 -0.00000000 0.00000000 0.00000000 0.26663977 -0.00000000 0.27981238 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.27981238 0.00000000 0.26663977 0.00000000 -0.00000000 0.00000000 0.26663977 0.00000000 0.27981238 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02936031 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.27981238 -0.00000000 -0.26663977 0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.27981238 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.02936031 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.27981238 0.00000000 0.26663977 0.00000000 -0.00000000 0.00000000 0.26663977 0.00000000 0.27981238 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.02936031 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.02936031 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.27981238 0.00000000 -0.26663977 0.00000000 0.00000000 0.00000000 -0.26663977 0.00000000 0.27981238 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.60000644000175000017500000001016012341332531022610 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.12282626 0.00000000 0.00000000 -0.00000000 0.11370686 0.00000000 -0.00000000 0.00000000 0.05657527 0.00000000 0.00000000 0.00000000 0.11370686 0.00000000 0.00000000 -0.00000000 0.12282626 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.12282626 -0.00000000 0.00000000 0.00000000 -0.11370686 0.00000000 -0.00000000 -0.00000000 0.05657527 0.00000000 -0.00000000 0.00000000 -0.11370686 0.00000000 0.00000000 -0.00000000 0.12282626 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.12282626 0.00000000 0.00000000 0.00000000 0.11370686 0.00000000 -0.00000000 0.00000000 0.05657527 0.00000000 0.00000000 0.00000000 0.11370686 0.00000000 0.00000000 0.00000000 0.12282626 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.12282626 -0.00000000 0.00000000 0.00000000 -0.11370686 0.00000000 -0.00000000 0.00000000 0.05657527 0.00000000 -0.00000000 -0.00000000 -0.11370686 0.00000000 0.00000000 -0.00000000 0.12282626 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.05657527 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.12282626 0.00000000 -0.11370686 0.00000000 0.00000000 0.00000000 -0.11370686 0.00000000 0.12282626 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.12282626 -0.00000000 -0.11370686 0.00000000 -0.00000000 0.00000000 -0.11370686 0.00000000 0.12282626 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.05657527 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.05657527 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.12282626 -0.00000000 0.11370686 -0.00000000 -0.00000000 0.00000000 0.11370686 -0.00000000 0.12282626 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.05657527 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.12282626 -0.00000000 0.11370686 -0.00000000 -0.00000000 0.00000000 0.11370686 -0.00000000 0.12282626 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.12282626 0.00000000 0.11370686 0.00000000 -0.00000000 0.00000000 0.11370686 0.00000000 0.12282626 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05657527 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.12282626 -0.00000000 -0.11370686 0.00000000 -0.00000000 0.00000000 -0.11370686 0.00000000 0.12282626 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.05657527 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.12282626 0.00000000 0.11370686 0.00000000 -0.00000000 0.00000000 0.11370686 0.00000000 0.12282626 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05657527 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.05657527 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12282626 0.00000000 -0.11370686 0.00000000 0.00000000 0.00000000 -0.11370686 0.00000000 0.12282626 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.30000644000175000017500000000267012341332531022617 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.06751107 0.00000000 -0.04771002 0.00000000 0.04771002 0.00000000 -0.04771002 0.00000000 0.06751107 0.00000000 -0.04771002 0.00000000 0.04771002 0.00000000 -0.04771002 0.00000000 0.06751107 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.06751107 0.00000000 0.04771002 0.00000000 0.04771002 0.00000000 0.04771002 0.00000000 0.06751107 0.00000000 0.04771002 0.00000000 0.04771002 0.00000000 0.04771002 0.00000000 0.06751107 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.06751107 0.00000000 -0.04771002 0.00000000 -0.04771002 0.00000000 -0.04771002 0.00000000 0.06751107 0.00000000 0.04771002 0.00000000 -0.04771002 0.00000000 0.04771002 0.00000000 0.06751107 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.06751107 0.00000000 0.04771002 0.00000000 -0.04771002 0.00000000 0.04771002 0.00000000 0.06751107 0.00000000 -0.04771002 0.00000000 -0.04771002 0.00000000 -0.04771002 0.00000000 0.06751107 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.20000644000175000017500000000542412341332531022617 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.03769453 0.00000000 -0.03073625 -0.00000000 0.03073625 0.00000000 -0.03073625 0.00000000 0.03769453 -0.00000000 -0.03073625 0.00000000 0.03073625 0.00000000 -0.03073625 0.00000000 0.03769453 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03769453 -0.00000000 -0.03073625 0.00000000 -0.03073625 0.00000000 -0.03073625 0.00000000 0.03769453 0.00000000 0.03073625 -0.00000000 -0.03073625 -0.00000000 0.03073625 -0.00000000 0.03769453 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.03769453 -0.00000000 -0.03073625 -0.00000000 0.03073625 -0.00000000 -0.03073625 0.00000000 0.03769453 0.00000000 -0.03073625 0.00000000 0.03073625 -0.00000000 -0.03073625 0.00000000 0.03769453 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.03769453 -0.00000000 0.03073625 -0.00000000 0.03073625 -0.00000000 0.03073625 0.00000000 0.03769453 0.00000000 0.03073625 0.00000000 0.03073625 -0.00000000 0.03073625 -0.00000000 0.03769453 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03769453 0.00000000 0.03073625 0.00000000 0.03073625 0.00000000 0.03073625 -0.00000000 0.03769453 -0.00000000 0.03073625 -0.00000000 0.03073625 0.00000000 0.03073625 0.00000000 0.03769453 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.03769453 -0.00000000 0.03073625 -0.00000000 -0.03073625 0.00000000 0.03073625 -0.00000000 0.03769453 -0.00000000 -0.03073625 0.00000000 -0.03073625 -0.00000000 -0.03073625 -0.00000000 0.03769453 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.03769453 0.00000000 -0.03073625 0.00000000 -0.03073625 0.00000000 -0.03073625 -0.00000000 0.03769453 -0.00000000 0.03073625 -0.00000000 -0.03073625 0.00000000 0.03073625 -0.00000000 0.03769453 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.03769453 0.00000000 0.03073625 -0.00000000 -0.03073625 0.00000000 0.03073625 0.00000000 0.03769453 -0.00000000 -0.03073625 0.00000000 -0.03073625 -0.00000000 -0.03073625 0.00000000 0.03769453 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.660000644000175000017500000004546512341332531023256 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 4 4 4 1 1 1 1 1 1 1 7.05390735938E-02 2 1 1 -1.21541039062E-02 3 1 1 8.98306093750E-04 4 1 1 -1.21541039062E-02 1 2 1 8.38140546875E-03 2 2 1 -1.04100578125E-03 3 2 1 -6.10231406250E-04 4 2 1 -1.21541039062E-02 1 3 1 -4.38663765625E-03 2 3 1 -1.04100578125E-03 3 3 1 8.98306093750E-04 4 3 1 -1.04100578125E-03 1 4 1 8.38140546875E-03 2 4 1 -1.21541039062E-02 3 4 1 -6.10231406250E-04 4 4 1 -1.04100578125E-03 1 1 2 -1.21541039063E-02 2 1 2 -6.10231406250E-04 3 1 2 -1.04100578125E-03 4 1 2 8.38140546875E-03 1 2 2 -1.04100578125E-03 2 2 2 7.89226171875E-03 3 2 2 -1.04100578125E-03 4 2 2 6.89801718750E-04 1 3 2 -1.04100578125E-03 2 3 2 -6.10231406250E-04 3 3 2 3.25313859375E-03 4 3 2 -2.63223453125E-03 1 4 2 -1.21541039062E-02 2 4 2 -6.89786703125E-03 3 4 2 3.25313859375E-03 4 4 2 6.89801718750E-04 1 1 3 8.98306093750E-04 2 1 3 -1.04100578125E-03 3 1 3 -4.38663765625E-03 4 1 3 -1.04100578125E-03 1 2 3 -6.10231406250E-04 2 2 3 -1.04100578125E-03 3 2 3 -2.63223453125E-03 4 2 3 3.25313859375E-03 1 3 3 8.98306093750E-04 2 3 3 3.25313859375E-03 3 3 3 4.66053593750E-04 4 3 3 3.25313859375E-03 1 4 3 -6.10231406250E-04 2 4 3 3.25313859375E-03 3 4 3 -2.63223453125E-03 4 4 3 -1.04100578125E-03 1 1 4 -1.21541039063E-02 2 1 4 8.38140546875E-03 3 1 4 -1.04100578125E-03 4 1 4 -6.10231406250E-04 1 2 4 -1.21541039062E-02 2 2 4 6.89801718750E-04 3 2 4 3.25313859375E-03 4 2 4 -6.89786703125E-03 1 3 4 -1.04100578125E-03 2 3 4 -2.63223453125E-03 3 3 4 3.25313859375E-03 4 3 4 -6.10231406250E-04 1 4 4 -1.04100578125E-03 2 4 4 6.89801718750E-04 3 4 4 -1.04100578125E-03 4 4 4 7.89226171875E-03 1 2 1 1 1 1 1 2.16840434497E-19 2 1 1 -3.25260651746E-19 3 1 1 2.16840434497E-19 4 1 1 -3.25260651746E-19 1 2 1 1.08420217249E-19 2 2 1 3.60397812500E-03 3 2 1 -3.12186250000E-04 4 2 1 -1.66214756250E-02 1 3 1 0.00000000000E+00 2 3 1 -3.12186250000E-04 3 3 1 3.75039000000E-03 4 3 1 -3.12186250000E-04 1 4 1 1.08420217249E-19 2 4 1 -1.66214756250E-02 3 4 1 -3.12186250000E-04 4 4 1 3.60397812500E-03 1 1 2 1.66214756250E-02 2 1 2 3.12186250000E-04 3 1 2 -3.60397812500E-03 4 1 2 -3.25260651746E-19 1 2 2 3.12186250000E-04 2 2 2 0.00000000000E+00 3 2 2 -3.12186250000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.60397812500E-03 2 3 2 -3.12186250000E-04 3 3 2 1.34564562500E-03 4 3 2 3.25260651746E-19 1 4 2 1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.75039000000E-03 2 1 3 3.12186250000E-04 3 1 3 2.16840434497E-19 4 1 3 3.12186250000E-04 1 2 3 3.12186250000E-04 2 2 3 3.60397812500E-03 3 2 3 0.00000000000E+00 4 2 3 -1.34564562500E-03 1 3 3 0.00000000000E+00 2 3 3 3.25260651746E-19 3 3 3 0.00000000000E+00 4 3 3 3.25260651746E-19 1 4 3 3.12186250000E-04 2 4 3 -1.34564562500E-03 3 4 3 0.00000000000E+00 4 4 3 3.60397812500E-03 1 1 4 1.66214756250E-02 2 1 4 -3.25260651746E-19 3 1 4 -3.60397812500E-03 4 1 4 3.12186250000E-04 1 2 4 1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.60397812500E-03 2 3 4 3.25260651746E-19 3 3 4 1.34564562500E-03 4 3 4 -3.12186250000E-04 1 4 4 3.12186250000E-04 2 4 4 0.00000000000E+00 3 4 4 -3.12186250000E-04 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 -4.33680868994E-19 2 1 1 1.66214756250E-02 3 1 1 -3.75039000000E-03 4 1 1 1.66214756250E-02 1 2 1 1.08420217249E-19 2 2 1 3.12186250000E-04 3 2 1 3.12186250000E-04 4 2 1 3.25260651746E-19 1 3 1 -2.16840434497E-19 2 3 1 -3.60397812500E-03 3 3 1 -1.08420217249E-19 4 3 1 -3.60397812500E-03 1 4 1 1.08420217249E-19 2 4 1 3.25260651746E-19 3 4 1 3.12186250000E-04 4 4 1 3.12186250000E-04 1 1 2 -1.08420217249E-19 2 1 2 3.12186250000E-04 3 1 2 3.12186250000E-04 4 1 2 3.25260651746E-19 1 2 2 3.60397812500E-03 2 2 2 0.00000000000E+00 3 2 2 3.60397812500E-03 4 2 2 0.00000000000E+00 1 3 2 -3.12186250000E-04 2 3 2 -3.12186250000E-04 3 3 2 0.00000000000E+00 4 3 2 -3.25260651746E-19 1 4 2 -1.66214756250E-02 2 4 2 0.00000000000E+00 3 4 2 -1.34564562500E-03 4 4 2 0.00000000000E+00 1 1 3 -2.16840434497E-19 2 1 3 -3.60397812500E-03 3 1 3 -2.16840434497E-19 4 1 3 -3.60397812500E-03 1 2 3 -3.12186250000E-04 2 2 3 -3.12186250000E-04 3 2 3 0.00000000000E+00 4 2 3 -3.25260651746E-19 1 3 3 3.75039000000E-03 2 3 3 1.34564562500E-03 3 3 3 1.08420217249E-19 4 3 3 1.34564562500E-03 1 4 3 -3.12186250000E-04 2 4 3 -3.25260651746E-19 3 4 3 0.00000000000E+00 4 4 3 -3.12186250000E-04 1 1 4 -1.08420217249E-19 2 1 4 3.25260651746E-19 3 1 4 3.12186250000E-04 4 1 4 3.12186250000E-04 1 2 4 -1.66214756250E-02 2 2 4 0.00000000000E+00 3 2 4 -1.34564562500E-03 4 2 4 0.00000000000E+00 1 3 4 -3.12186250000E-04 2 3 4 -3.25260651746E-19 3 3 4 0.00000000000E+00 4 3 4 -3.12186250000E-04 1 4 4 3.60397812500E-03 2 4 4 0.00000000000E+00 3 4 4 3.60397812500E-03 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 2.16840434497E-19 2 1 1 -3.25260651746E-19 3 1 1 2.16840434497E-19 4 1 1 -3.25260651746E-19 1 2 1 1.08420217249E-19 2 2 1 3.60397812500E-03 3 2 1 -3.12186250000E-04 4 2 1 -1.66214756250E-02 1 3 1 0.00000000000E+00 2 3 1 -3.12186250000E-04 3 3 1 3.75039000000E-03 4 3 1 -3.12186250000E-04 1 4 1 1.08420217249E-19 2 4 1 -1.66214756250E-02 3 4 1 -3.12186250000E-04 4 4 1 3.60397812500E-03 1 1 2 1.66214756250E-02 2 1 2 3.12186250000E-04 3 1 2 -3.60397812500E-03 4 1 2 -3.25260651746E-19 1 2 2 3.12186250000E-04 2 2 2 0.00000000000E+00 3 2 2 -3.12186250000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.60397812500E-03 2 3 2 -3.12186250000E-04 3 3 2 1.34564562500E-03 4 3 2 3.25260651746E-19 1 4 2 1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.75039000000E-03 2 1 3 3.12186250000E-04 3 1 3 2.16840434497E-19 4 1 3 3.12186250000E-04 1 2 3 3.12186250000E-04 2 2 3 3.60397812500E-03 3 2 3 0.00000000000E+00 4 2 3 -1.34564562500E-03 1 3 3 0.00000000000E+00 2 3 3 3.25260651746E-19 3 3 3 0.00000000000E+00 4 3 3 3.25260651746E-19 1 4 3 3.12186250000E-04 2 4 3 -1.34564562500E-03 3 4 3 0.00000000000E+00 4 4 3 3.60397812500E-03 1 1 4 1.66214756250E-02 2 1 4 -3.25260651746E-19 3 1 4 -3.60397812500E-03 4 1 4 3.12186250000E-04 1 2 4 1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.60397812500E-03 2 3 4 3.25260651746E-19 3 3 4 1.34564562500E-03 4 3 4 -3.12186250000E-04 1 4 4 3.12186250000E-04 2 4 4 0.00000000000E+00 3 4 4 -3.12186250000E-04 4 4 4 0.00000000000E+00 2 2 1 1 1 1 1 7.05390735938E-02 2 1 1 8.38140546875E-03 3 1 1 -4.38663765625E-03 4 1 1 8.38140546875E-03 1 2 1 -1.21541039062E-02 2 2 1 -1.04100578125E-03 3 2 1 -1.04100578125E-03 4 2 1 -1.21541039062E-02 1 3 1 8.98306093750E-04 2 3 1 -6.10231406250E-04 3 3 1 8.98306093750E-04 4 3 1 -6.10231406250E-04 1 4 1 -1.21541039062E-02 2 4 1 -1.21541039062E-02 3 4 1 -1.04100578125E-03 4 4 1 -1.04100578125E-03 1 1 2 -1.21541039063E-02 2 1 2 -1.04100578125E-03 3 1 2 -1.04100578125E-03 4 1 2 -1.21541039062E-02 1 2 2 -6.10231406250E-04 2 2 2 7.89226171875E-03 3 2 2 -6.10231406250E-04 4 2 2 -6.89786703125E-03 1 3 2 -1.04100578125E-03 2 3 2 -1.04100578125E-03 3 3 2 3.25313859375E-03 4 3 2 3.25313859375E-03 1 4 2 8.38140546875E-03 2 4 2 6.89801718750E-04 3 4 2 -2.63223453125E-03 4 4 2 6.89801718750E-04 1 1 3 8.98306093750E-04 2 1 3 -6.10231406250E-04 3 1 3 8.98306093750E-04 4 1 3 -6.10231406250E-04 1 2 3 -1.04100578125E-03 2 2 3 -1.04100578125E-03 3 2 3 3.25313859375E-03 4 2 3 3.25313859375E-03 1 3 3 -4.38663765625E-03 2 3 3 -2.63223453125E-03 3 3 3 4.66053593750E-04 4 3 3 -2.63223453125E-03 1 4 3 -1.04100578125E-03 2 4 3 3.25313859375E-03 3 4 3 3.25313859375E-03 4 4 3 -1.04100578125E-03 1 1 4 -1.21541039063E-02 2 1 4 -1.21541039062E-02 3 1 4 -1.04100578125E-03 4 1 4 -1.04100578125E-03 1 2 4 8.38140546875E-03 2 2 4 6.89801718750E-04 3 2 4 -2.63223453125E-03 4 2 4 6.89801718750E-04 1 3 4 -1.04100578125E-03 2 3 4 3.25313859375E-03 3 3 4 3.25313859375E-03 4 3 4 -1.04100578125E-03 1 4 4 -6.10231406250E-04 2 4 4 -6.89786703125E-03 3 4 4 -6.10231406250E-04 4 4 4 7.89226171875E-03 2 3 1 1 1 1 1 -4.33680868994E-19 2 1 1 3.25260651746E-19 3 1 1 -2.16840434497E-19 4 1 1 3.25260651746E-19 1 2 1 -1.66214756250E-02 2 2 1 -3.12186250000E-04 3 2 1 3.60397812500E-03 4 2 1 3.25260651746E-19 1 3 1 3.75039000000E-03 2 3 1 -3.12186250000E-04 3 3 1 -1.08420217249E-19 4 3 1 -3.12186250000E-04 1 4 1 -1.66214756250E-02 2 4 1 3.25260651746E-19 3 4 1 3.60397812500E-03 4 4 1 -3.12186250000E-04 1 1 2 -1.08420217249E-19 2 1 2 -3.60397812500E-03 3 1 2 3.12186250000E-04 4 1 2 1.66214756250E-02 1 2 2 -3.12186250000E-04 2 2 2 0.00000000000E+00 3 2 2 3.12186250000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.12186250000E-04 2 3 2 -3.60397812500E-03 3 3 2 0.00000000000E+00 4 3 2 1.34564562500E-03 1 4 2 1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -2.16840434497E-19 2 1 3 3.12186250000E-04 3 1 3 -3.75039000000E-03 4 1 3 3.12186250000E-04 1 2 3 3.60397812500E-03 2 2 3 3.12186250000E-04 3 2 3 -1.34564562500E-03 4 2 3 -3.25260651746E-19 1 3 3 -2.16840434497E-19 2 3 3 -3.25260651746E-19 3 3 3 1.08420217249E-19 4 3 3 -3.25260651746E-19 1 4 3 3.60397812500E-03 2 4 3 -3.25260651746E-19 3 4 3 -1.34564562500E-03 4 4 3 3.12186250000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.66214756250E-02 3 1 4 3.12186250000E-04 4 1 4 -3.60397812500E-03 1 2 4 1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.12186250000E-04 2 3 4 1.34564562500E-03 3 3 4 0.00000000000E+00 4 3 4 -3.60397812500E-03 1 4 4 -3.12186250000E-04 2 4 4 0.00000000000E+00 3 4 4 3.12186250000E-04 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 -4.33680868994E-19 2 1 1 1.66214756250E-02 3 1 1 -3.75039000000E-03 4 1 1 1.66214756250E-02 1 2 1 1.08420217249E-19 2 2 1 3.12186250000E-04 3 2 1 3.12186250000E-04 4 2 1 3.25260651746E-19 1 3 1 -2.16840434497E-19 2 3 1 -3.60397812500E-03 3 3 1 -1.08420217249E-19 4 3 1 -3.60397812500E-03 1 4 1 1.08420217249E-19 2 4 1 3.25260651746E-19 3 4 1 3.12186250000E-04 4 4 1 3.12186250000E-04 1 1 2 -1.08420217249E-19 2 1 2 3.12186250000E-04 3 1 2 3.12186250000E-04 4 1 2 3.25260651746E-19 1 2 2 3.60397812500E-03 2 2 2 0.00000000000E+00 3 2 2 3.60397812500E-03 4 2 2 0.00000000000E+00 1 3 2 -3.12186250000E-04 2 3 2 -3.12186250000E-04 3 3 2 0.00000000000E+00 4 3 2 -3.25260651746E-19 1 4 2 -1.66214756250E-02 2 4 2 0.00000000000E+00 3 4 2 -1.34564562500E-03 4 4 2 0.00000000000E+00 1 1 3 -2.16840434497E-19 2 1 3 -3.60397812500E-03 3 1 3 -2.16840434497E-19 4 1 3 -3.60397812500E-03 1 2 3 -3.12186250000E-04 2 2 3 -3.12186250000E-04 3 2 3 0.00000000000E+00 4 2 3 -3.25260651746E-19 1 3 3 3.75039000000E-03 2 3 3 1.34564562500E-03 3 3 3 1.08420217249E-19 4 3 3 1.34564562500E-03 1 4 3 -3.12186250000E-04 2 4 3 -3.25260651746E-19 3 4 3 0.00000000000E+00 4 4 3 -3.12186250000E-04 1 1 4 -1.08420217249E-19 2 1 4 3.25260651746E-19 3 1 4 3.12186250000E-04 4 1 4 3.12186250000E-04 1 2 4 -1.66214756250E-02 2 2 4 0.00000000000E+00 3 2 4 -1.34564562500E-03 4 2 4 0.00000000000E+00 1 3 4 -3.12186250000E-04 2 3 4 -3.25260651746E-19 3 3 4 0.00000000000E+00 4 3 4 -3.12186250000E-04 1 4 4 3.60397812500E-03 2 4 4 0.00000000000E+00 3 4 4 3.60397812500E-03 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 -4.33680868994E-19 2 1 1 3.25260651746E-19 3 1 1 -2.16840434497E-19 4 1 1 3.25260651746E-19 1 2 1 -1.66214756250E-02 2 2 1 -3.12186250000E-04 3 2 1 3.60397812500E-03 4 2 1 3.25260651746E-19 1 3 1 3.75039000000E-03 2 3 1 -3.12186250000E-04 3 3 1 -1.08420217249E-19 4 3 1 -3.12186250000E-04 1 4 1 -1.66214756250E-02 2 4 1 3.25260651746E-19 3 4 1 3.60397812500E-03 4 4 1 -3.12186250000E-04 1 1 2 -1.08420217249E-19 2 1 2 -3.60397812500E-03 3 1 2 3.12186250000E-04 4 1 2 1.66214756250E-02 1 2 2 -3.12186250000E-04 2 2 2 0.00000000000E+00 3 2 2 3.12186250000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.12186250000E-04 2 3 2 -3.60397812500E-03 3 3 2 0.00000000000E+00 4 3 2 1.34564562500E-03 1 4 2 1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -2.16840434497E-19 2 1 3 3.12186250000E-04 3 1 3 -3.75039000000E-03 4 1 3 3.12186250000E-04 1 2 3 3.60397812500E-03 2 2 3 3.12186250000E-04 3 2 3 -1.34564562500E-03 4 2 3 -3.25260651746E-19 1 3 3 -2.16840434497E-19 2 3 3 -3.25260651746E-19 3 3 3 1.08420217249E-19 4 3 3 -3.25260651746E-19 1 4 3 3.60397812500E-03 2 4 3 -3.25260651746E-19 3 4 3 -1.34564562500E-03 4 4 3 3.12186250000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.66214756250E-02 3 1 4 3.12186250000E-04 4 1 4 -3.60397812500E-03 1 2 4 1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.12186250000E-04 2 3 4 1.34564562500E-03 3 3 4 0.00000000000E+00 4 3 4 -3.60397812500E-03 1 4 4 -3.12186250000E-04 2 4 4 0.00000000000E+00 3 4 4 3.12186250000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.05390735938E-02 2 1 1 -1.21541039062E-02 3 1 1 8.98306093750E-04 4 1 1 -1.21541039062E-02 1 2 1 -1.21541039062E-02 2 2 1 -6.10231406250E-04 3 2 1 -1.04100578125E-03 4 2 1 8.38140546875E-03 1 3 1 8.98306093750E-04 2 3 1 -1.04100578125E-03 3 3 1 -4.38663765625E-03 4 3 1 -1.04100578125E-03 1 4 1 -1.21541039062E-02 2 4 1 8.38140546875E-03 3 4 1 -1.04100578125E-03 4 4 1 -6.10231406250E-04 1 1 2 8.38140546875E-03 2 1 2 -1.04100578125E-03 3 1 2 -6.10231406250E-04 4 1 2 -1.21541039062E-02 1 2 2 -1.04100578125E-03 2 2 2 7.89226171875E-03 3 2 2 -1.04100578125E-03 4 2 2 6.89801718750E-04 1 3 2 -6.10231406250E-04 2 3 2 -1.04100578125E-03 3 3 2 -2.63223453125E-03 4 3 2 3.25313859375E-03 1 4 2 -1.21541039062E-02 2 4 2 6.89801718750E-04 3 4 2 3.25313859375E-03 4 4 2 -6.89786703125E-03 1 1 3 -4.38663765625E-03 2 1 3 -1.04100578125E-03 3 1 3 8.98306093750E-04 4 1 3 -1.04100578125E-03 1 2 3 -1.04100578125E-03 2 2 3 -6.10231406250E-04 3 2 3 3.25313859375E-03 4 2 3 -2.63223453125E-03 1 3 3 8.98306093750E-04 2 3 3 3.25313859375E-03 3 3 3 4.66053593750E-04 4 3 3 3.25313859375E-03 1 4 3 -1.04100578125E-03 2 4 3 -2.63223453125E-03 3 4 3 3.25313859375E-03 4 4 3 -6.10231406250E-04 1 1 4 8.38140546875E-03 2 1 4 -1.21541039062E-02 3 1 4 -6.10231406250E-04 4 1 4 -1.04100578125E-03 1 2 4 -1.21541039062E-02 2 2 4 -6.89786703125E-03 3 2 4 3.25313859375E-03 4 2 4 6.89801718750E-04 1 3 4 -6.10231406250E-04 2 3 4 3.25313859375E-03 3 3 4 -2.63223453125E-03 4 3 4 -1.04100578125E-03 1 4 4 -1.04100578125E-03 2 4 4 6.89801718750E-04 3 4 4 -1.04100578125E-03 4 4 4 7.89226171875E-03 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.80000644000175000017500000000414612341332531022616 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.01178280 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03221388 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.03221388 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.03221388 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.03221388 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.01178280 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.03221388 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03221388 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.01178280 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.01178280 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.03221388 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.03221388 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.03221388 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.01178280 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03221388 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.03221388 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.01178280 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03221388 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.10000644000175000017500000000066312341332531022612 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00043154 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00043154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00043154 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.10000644000175000017500000000066312341332531022613 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00082409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00082409 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00082409 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.80000644000175000017500000000414612341332531022622 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03153051 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.07747396 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.07747396 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.07747396 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.07747396 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03153051 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.07747396 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.07747396 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.03153051 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03153051 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.07747396 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.07747396 -0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.07747396 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.03153051 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.07747396 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.07747396 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03153051 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.07747396 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.30000644000175000017500000000525512341332531024346 0ustar mbamba 0.500000 -0.500000 0.500000 10 3 0.185694E-05 0.185694E-05 0.811392E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0258 gamma= 0.93 GHz lambda( 2)= 0.0286 gamma= 1.03 GHz lambda( 3)= 0.0408 gamma= 6.44 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0598 gamma= 2.44 GHz lambda( 2)= 0.0658 gamma= 2.68 GHz lambda( 3)= 0.1024 gamma= 18.23 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0708 gamma= 3.06 GHz lambda( 2)= 0.0767 gamma= 3.31 GHz lambda( 3)= 0.1288 gamma= 24.30 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0768 gamma= 3.43 GHz lambda( 2)= 0.0813 gamma= 3.64 GHz lambda( 3)= 0.1445 gamma= 28.24 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0809 gamma= 3.72 GHz lambda( 2)= 0.0840 gamma= 3.86 GHz lambda( 3)= 0.1539 gamma= 30.92 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0839 gamma= 3.95 GHz lambda( 2)= 0.0856 gamma= 4.03 GHz lambda( 3)= 0.1592 gamma= 32.78 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0861 gamma= 4.15 GHz lambda( 2)= 0.0868 gamma= 4.18 GHz lambda( 3)= 0.1628 gamma= 34.24 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0879 gamma= 4.31 GHz lambda( 2)= 0.0878 gamma= 4.30 GHz lambda( 3)= 0.1656 gamma= 35.45 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0891 gamma= 4.43 GHz lambda( 2)= 0.0884 gamma= 4.39 GHz lambda( 3)= 0.1678 gamma= 36.43 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.80000644000175000017500000000414612341332531022625 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03416386 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.09996763 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.09996763 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.09996763 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.09996763 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.03416386 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.09996763 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.09996763 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.03416386 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03416386 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.09996763 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.09996763 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.09996763 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.03416386 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.09996763 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.09996763 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.03416386 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.09996763 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.10000644000175000017500000000525512341332531024344 0ustar mbamba 0.000000 0.000000 0.000000 10 3 0.320683E-08 0.320683E-08 0.320683E-08 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0000 gamma= 0.03 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.02 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0000 gamma= 0.09 GHz lambda( 2)= 0.0000 gamma= 0.09 GHz lambda( 3)= 0.0000 gamma= 0.08 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0000 gamma= 0.18 GHz lambda( 2)= 0.0000 gamma= 0.18 GHz lambda( 3)= 0.0000 gamma= 0.16 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0000 gamma= 0.27 GHz lambda( 2)= 0.0000 gamma= 0.27 GHz lambda( 3)= 0.0000 gamma= 0.25 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0000 gamma= 0.38 GHz lambda( 2)= 0.0000 gamma= 0.38 GHz lambda( 3)= 0.0000 gamma= 0.35 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0000 gamma= 0.50 GHz lambda( 2)= 0.0000 gamma= 0.50 GHz lambda( 3)= 0.0000 gamma= 0.48 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0000 gamma= 0.64 GHz lambda( 2)= 0.0000 gamma= 0.63 GHz lambda( 3)= 0.0000 gamma= 0.61 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.60000644000175000017500000001016012341332531022612 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.10303559 0.00000000 0.00000000 0.00000000 0.09441122 0.00000000 0.00000000 -0.00000000 0.06003420 0.00000000 0.00000000 -0.00000000 0.09441122 0.00000000 0.00000000 0.00000000 0.10303559 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.10303559 -0.00000000 0.00000000 -0.00000000 -0.09441122 0.00000000 0.00000000 0.00000000 0.06003420 -0.00000000 -0.00000000 -0.00000000 -0.09441122 0.00000000 0.00000000 0.00000000 0.10303559 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.10303559 0.00000000 0.00000000 0.00000000 0.09441122 0.00000000 0.00000000 0.00000000 0.06003420 0.00000000 0.00000000 0.00000000 0.09441122 0.00000000 0.00000000 0.00000000 0.10303559 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.10303559 -0.00000000 0.00000000 -0.00000000 -0.09441122 0.00000000 0.00000000 -0.00000000 0.06003420 -0.00000000 -0.00000000 0.00000000 -0.09441122 0.00000000 0.00000000 0.00000000 0.10303559 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.06003420 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.10303559 0.00000000 -0.09441122 0.00000000 0.00000000 -0.00000000 -0.09441122 0.00000000 0.10303559 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.10303559 -0.00000000 -0.09441122 0.00000000 0.00000000 -0.00000000 -0.09441122 0.00000000 0.10303559 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06003420 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.06003420 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.10303559 -0.00000000 0.09441122 -0.00000000 0.00000000 -0.00000000 0.09441122 -0.00000000 0.10303559 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.06003420 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.10303559 -0.00000000 0.09441122 -0.00000000 0.00000000 -0.00000000 0.09441122 -0.00000000 0.10303559 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.10303559 0.00000000 0.09441122 0.00000000 0.00000000 0.00000000 0.09441122 0.00000000 0.10303559 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06003420 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.10303559 -0.00000000 -0.09441122 0.00000000 0.00000000 -0.00000000 -0.09441122 0.00000000 0.10303559 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.06003420 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.10303559 0.00000000 0.09441122 0.00000000 0.00000000 0.00000000 0.09441122 0.00000000 0.10303559 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06003420 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.06003420 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.10303559 0.00000000 -0.09441122 0.00000000 0.00000000 0.00000000 -0.09441122 0.00000000 0.10303559 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.60000644000175000017500000001016012341332531022607 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.14944412 0.00000000 0.00000000 -0.00000000 0.13912833 0.00000000 -0.00000000 0.00000000 0.05478582 0.00000000 -0.00000000 0.00000000 0.13912833 0.00000000 0.00000000 -0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.14944412 0.00000000 0.00000000 0.00000000 -0.13912833 -0.00000000 0.00000000 -0.00000000 0.05478582 0.00000000 0.00000000 0.00000000 -0.13912833 -0.00000000 0.00000000 -0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.14944412 0.00000000 0.00000000 0.00000000 0.13912833 0.00000000 -0.00000000 0.00000000 0.05478582 0.00000000 -0.00000000 0.00000000 0.13912833 0.00000000 0.00000000 0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.14944412 0.00000000 0.00000000 0.00000000 -0.13912833 -0.00000000 0.00000000 0.00000000 0.05478582 0.00000000 0.00000000 -0.00000000 -0.13912833 -0.00000000 0.00000000 -0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.05478582 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.14944412 0.00000000 -0.13912833 0.00000000 0.00000000 0.00000000 -0.13912833 0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.14944412 0.00000000 -0.13912833 -0.00000000 0.00000000 0.00000000 -0.13912833 -0.00000000 0.14944412 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.05478582 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.05478582 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14944412 0.00000000 0.13912833 0.00000000 -0.00000000 0.00000000 0.13912833 0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.05478582 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.14944412 0.00000000 0.13912833 0.00000000 0.00000000 0.00000000 0.13912833 0.00000000 0.14944412 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.14944412 0.00000000 0.13912833 0.00000000 0.00000000 0.00000000 0.13912833 0.00000000 0.14944412 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05478582 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.14944412 0.00000000 -0.13912833 -0.00000000 0.00000000 0.00000000 -0.13912833 -0.00000000 0.14944412 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.05478582 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.14944412 0.00000000 0.13912833 0.00000000 0.00000000 0.00000000 0.13912833 0.00000000 0.14944412 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05478582 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.05478582 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.14944412 0.00000000 -0.13912833 0.00000000 0.00000000 0.00000000 -0.13912833 0.00000000 0.14944412 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.40000644000175000017500000000414612341332531022613 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.01726114 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.04025532 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.01726114 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.01726114 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04025532 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.01726114 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.04025532 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.01726114 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.01726114 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.01726114 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01726114 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.04025532 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.01726114 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.01726114 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04025532 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.04025532 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.01726114 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.01726114 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.60000644000175000017500000001016012341332531022604 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.09825875 0.00000000 0.00000000 0.00000000 0.08899455 0.00000000 0.00000000 0.00000000 0.06720589 0.00000000 0.00000000 0.00000000 0.08899455 0.00000000 0.00000000 0.00000000 0.09825875 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.09825875 -0.00000000 0.00000000 -0.00000000 -0.08899455 0.00000000 -0.00000000 -0.00000000 0.06720589 -0.00000000 -0.00000000 0.00000000 -0.08899455 0.00000000 0.00000000 0.00000000 0.09825875 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.09825875 0.00000000 0.00000000 -0.00000000 0.08899455 0.00000000 0.00000000 -0.00000000 0.06720589 0.00000000 0.00000000 -0.00000000 0.08899455 0.00000000 0.00000000 -0.00000000 0.09825875 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.09825875 -0.00000000 0.00000000 -0.00000000 -0.08899455 0.00000000 -0.00000000 -0.00000000 0.06720589 -0.00000000 -0.00000000 0.00000000 -0.08899455 0.00000000 0.00000000 0.00000000 0.09825875 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.06720589 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.09825875 0.00000000 -0.08899455 0.00000000 -0.00000000 0.00000000 -0.08899455 0.00000000 0.09825875 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.09825875 -0.00000000 -0.08899455 0.00000000 0.00000000 -0.00000000 -0.08899455 0.00000000 0.09825875 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06720589 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.06720589 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.09825875 -0.00000000 0.08899455 -0.00000000 0.00000000 -0.00000000 0.08899455 -0.00000000 0.09825875 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.06720589 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.09825875 -0.00000000 0.08899455 -0.00000000 0.00000000 -0.00000000 0.08899455 -0.00000000 0.09825875 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.09825875 0.00000000 0.08899455 0.00000000 0.00000000 0.00000000 0.08899455 0.00000000 0.09825875 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06720589 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.09825875 -0.00000000 -0.08899455 0.00000000 0.00000000 -0.00000000 -0.08899455 0.00000000 0.09825875 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06720589 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.09825875 0.00000000 0.08899455 0.00000000 0.00000000 0.00000000 0.08899455 0.00000000 0.09825875 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06720589 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.06720589 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.09825875 0.00000000 -0.08899455 0.00000000 -0.00000000 -0.00000000 -0.08899455 0.00000000 0.09825875 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.10000644000175000017500000000066312341332531022615 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00176250 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00176250 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00176250 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.30000644000175000017500000000267012341332531022614 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.05600144 0.00000000 -0.03918551 0.00000000 0.03918551 0.00000000 -0.03918551 0.00000000 0.05600144 0.00000000 -0.03918551 0.00000000 0.03918551 0.00000000 -0.03918551 0.00000000 0.05600144 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.05600144 0.00000000 0.03918551 0.00000000 0.03918551 0.00000000 0.03918551 0.00000000 0.05600144 0.00000000 0.03918551 0.00000000 0.03918551 0.00000000 0.03918551 0.00000000 0.05600144 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.05600144 0.00000000 -0.03918551 0.00000000 -0.03918551 0.00000000 -0.03918551 0.00000000 0.05600144 0.00000000 0.03918551 0.00000000 -0.03918551 0.00000000 0.03918551 0.00000000 0.05600144 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.05600144 0.00000000 0.03918551 0.00000000 -0.03918551 0.00000000 0.03918551 0.00000000 0.05600144 0.00000000 -0.03918551 0.00000000 -0.03918551 0.00000000 -0.03918551 0.00000000 0.05600144 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.60000644000175000017500000001016012341332531022613 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.10022982 0.00000000 0.00000000 0.00000000 0.09144429 0.00000000 0.00000000 0.00000000 0.06262468 0.00000000 0.00000000 0.00000000 0.09144429 0.00000000 0.00000000 0.00000000 0.10022982 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.10022982 -0.00000000 -0.00000000 -0.00000000 -0.09144429 0.00000000 -0.00000000 -0.00000000 0.06262468 -0.00000000 -0.00000000 0.00000000 -0.09144429 0.00000000 -0.00000000 0.00000000 0.10022982 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.10022982 0.00000000 0.00000000 0.00000000 0.09144429 0.00000000 0.00000000 0.00000000 0.06262468 0.00000000 0.00000000 0.00000000 0.09144429 0.00000000 0.00000000 0.00000000 0.10022982 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.10022982 -0.00000000 -0.00000000 -0.00000000 -0.09144429 0.00000000 -0.00000000 -0.00000000 0.06262468 -0.00000000 -0.00000000 0.00000000 -0.09144429 0.00000000 -0.00000000 0.00000000 0.10022982 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.06262468 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10022982 0.00000000 -0.09144429 0.00000000 0.00000000 0.00000000 -0.09144429 0.00000000 0.10022982 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.10022982 -0.00000000 -0.09144429 0.00000000 0.00000000 -0.00000000 -0.09144429 0.00000000 0.10022982 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06262468 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.06262468 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.10022982 -0.00000000 0.09144429 -0.00000000 0.00000000 -0.00000000 0.09144429 -0.00000000 0.10022982 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.06262468 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.10022982 -0.00000000 0.09144429 -0.00000000 0.00000000 -0.00000000 0.09144429 -0.00000000 0.10022982 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.10022982 0.00000000 0.09144429 0.00000000 0.00000000 0.00000000 0.09144429 0.00000000 0.10022982 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06262468 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.10022982 -0.00000000 -0.09144429 0.00000000 0.00000000 -0.00000000 -0.09144429 0.00000000 0.10022982 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.06262468 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.10022982 0.00000000 0.09144429 0.00000000 0.00000000 0.00000000 0.09144429 0.00000000 0.10022982 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06262468 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.06262468 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10022982 0.00000000 -0.09144429 0.00000000 0.00000000 0.00000000 -0.09144429 0.00000000 0.10022982 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.50000644000175000017500000002020412341332531022612 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.05349104 -0.00000000 -0.04000404 -0.00000000 0.02391889 -0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 -0.04000404 -0.00000000 0.02391889 -0.00000000 -0.04000404 -0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05349104 0.00000000 -0.04000404 0.00000000 -0.02391889 0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 0.05349104 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05349104 -0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.05349104 -0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 -0.04000404 -0.00000000 -0.02391889 0.00000000 -0.04000404 -0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.05349104 -0.00000000 -0.04000404 -0.00000000 0.02391889 -0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 -0.04000404 -0.00000000 0.02391889 -0.00000000 -0.04000404 -0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14748855 0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.05349104 -0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.05349104 -0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.05349104 -0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.05349104 -0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.05349104 0.00000000 -0.04000404 0.00000000 -0.02391889 0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 0.05349104 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.05349104 -0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 -0.04000404 -0.00000000 -0.02391889 0.00000000 -0.04000404 -0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.05349104 0.00000000 -0.02391889 0.00000000 -0.04000404 0.00000000 -0.02391889 0.00000000 0.05349104 0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14748855 0.00000000 -0.04000404 -0.00000000 -0.04000404 -0.00000000 -0.04000404 0.00000000 0.05349104 0.00000000 0.02391889 -0.00000000 -0.04000404 0.00000000 0.02391889 -0.00000000 0.05349104 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14748855 0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 0.05349104 -0.00000000 -0.02391889 0.00000000 -0.04000404 -0.00000000 -0.02391889 0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14748855 0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.05349104 -0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.05349104 -0.00000000 0.02391889 -0.00000000 -0.04000404 -0.00000000 0.02391889 -0.00000000 0.05349104 -0.00000000 -0.04000404 -0.00000000 -0.04000404 -0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.05349104 -0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.05349104 -0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05349104 -0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.05349104 -0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14748855 0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.05349104 -0.00000000 -0.02391889 0.00000000 0.04000404 0.00000000 -0.02391889 0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.05349104 -0.00000000 0.02391889 -0.00000000 -0.04000404 -0.00000000 0.02391889 -0.00000000 0.05349104 -0.00000000 -0.04000404 -0.00000000 -0.04000404 -0.00000000 -0.04000404 -0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14748855 0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.05349104 -0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14748855 0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 0.05349104 -0.00000000 -0.02391889 0.00000000 -0.04000404 -0.00000000 -0.02391889 0.00000000 0.05349104 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.05349104 -0.00000000 0.02391889 -0.00000000 0.04000404 0.00000000 0.02391889 -0.00000000 0.05349104 -0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14748855 0.00000000 -0.04000404 -0.00000000 -0.04000404 -0.00000000 -0.04000404 0.00000000 0.05349104 0.00000000 0.02391889 -0.00000000 -0.04000404 0.00000000 0.02391889 -0.00000000 0.05349104 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05349104 0.00000000 -0.02391889 0.00000000 -0.04000404 0.00000000 -0.02391889 0.00000000 0.05349104 0.00000000 0.04000404 0.00000000 -0.04000404 -0.00000000 0.04000404 0.00000000 0.14748855 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.650000644000175000017500000004546512341332531023255 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 4 4 4 1 1 1 1 1 1 1 7.13710881250E-02 2 1 1 -1.29065940625E-02 3 1 1 1.48455562500E-03 4 1 1 -1.29065940625E-02 1 2 1 8.88231125000E-03 2 2 1 -1.37502218750E-03 3 2 1 1.10410625000E-04 4 2 1 -1.29065940625E-02 1 3 1 -6.32104812500E-03 2 3 1 -1.37502218750E-03 3 3 1 1.48455562500E-03 4 3 1 -1.37502218750E-03 1 4 1 8.88231125000E-03 2 4 1 -1.29065940625E-02 3 4 1 1.10410625000E-04 4 4 1 -1.37502218750E-03 1 1 2 -1.29065940625E-02 2 1 2 1.10410625000E-04 3 1 2 -1.37502218750E-03 4 1 2 8.88231125000E-03 1 2 2 -1.37502218750E-03 2 2 2 1.10346362500E-02 3 2 2 -1.37502218750E-03 4 2 2 8.35076250000E-04 1 3 2 -1.37502218750E-03 2 3 2 1.10410625000E-04 3 3 2 3.71300843750E-03 4 3 2 -3.89106875000E-03 1 4 2 -1.29065940625E-02 2 4 2 -7.92206750000E-03 3 4 2 3.71300843750E-03 4 4 2 8.35076250000E-04 1 1 3 1.48455562500E-03 2 1 3 -1.37502218750E-03 3 1 3 -6.32104812500E-03 4 1 3 -1.37502218750E-03 1 2 3 1.10410625000E-04 2 2 3 -1.37502218750E-03 3 2 3 -3.89106875000E-03 4 2 3 3.71300843750E-03 1 3 3 1.48455562500E-03 2 3 3 3.71300843750E-03 3 3 3 8.99668125000E-04 4 3 3 3.71300843750E-03 1 4 3 1.10410625000E-04 2 4 3 3.71300843750E-03 3 4 3 -3.89106875000E-03 4 4 3 -1.37502218750E-03 1 1 4 -1.29065940625E-02 2 1 4 8.88231125000E-03 3 1 4 -1.37502218750E-03 4 1 4 1.10410625000E-04 1 2 4 -1.29065940625E-02 2 2 4 8.35076250000E-04 3 2 4 3.71300843750E-03 4 2 4 -7.92206750000E-03 1 3 4 -1.37502218750E-03 2 3 4 -3.89106875000E-03 3 3 4 3.71300843750E-03 4 3 4 1.10410625000E-04 1 4 4 -1.37502218750E-03 2 4 4 8.35076250000E-04 3 4 4 -1.37502218750E-03 4 4 4 1.10346362500E-02 1 2 1 1 1 1 1 8.67361737988E-19 2 1 1 0.00000000000E+00 3 1 1 0.00000000000E+00 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 4.65758437500E-03 3 2 1 -4.38478125000E-04 4 2 1 -1.68477512500E-02 1 3 1 -4.33680868994E-19 2 3 1 -4.38478125000E-04 3 3 1 3.67779375000E-03 4 3 1 -4.38478125000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.68477512500E-02 3 4 1 -4.38478125000E-04 4 4 1 4.65758437500E-03 1 1 2 1.68477512500E-02 2 1 2 4.38478125000E-04 3 1 2 -4.65758437500E-03 4 1 2 0.00000000000E+00 1 2 2 4.38478125000E-04 2 2 2 0.00000000000E+00 3 2 2 -4.38478125000E-04 4 2 2 0.00000000000E+00 1 3 2 -4.65758437500E-03 2 3 2 -4.38478125000E-04 3 3 2 2.26379500000E-03 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.67779375000E-03 2 1 3 4.38478125000E-04 3 1 3 0.00000000000E+00 4 1 3 4.38478125000E-04 1 2 3 4.38478125000E-04 2 2 3 4.65758437500E-03 3 2 3 0.00000000000E+00 4 2 3 -2.26379500000E-03 1 3 3 -4.33680868994E-19 2 3 3 0.00000000000E+00 3 3 3 -2.16840434497E-19 4 3 3 0.00000000000E+00 1 4 3 4.38478125000E-04 2 4 3 -2.26379500000E-03 3 4 3 0.00000000000E+00 4 4 3 4.65758437500E-03 1 1 4 1.68477512500E-02 2 1 4 0.00000000000E+00 3 1 4 -4.65758437500E-03 4 1 4 4.38478125000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -4.65758437500E-03 2 3 4 0.00000000000E+00 3 3 4 2.26379500000E-03 4 3 4 -4.38478125000E-04 1 4 4 4.38478125000E-04 2 4 4 0.00000000000E+00 3 4 4 -4.38478125000E-04 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 -4.33680868994E-19 2 1 1 1.68477512500E-02 3 1 1 -3.67779375000E-03 4 1 1 1.68477512500E-02 1 2 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0.00000000000E+00 3 4 3 0.00000000000E+00 4 4 3 -4.38478125000E-04 1 1 4 0.00000000000E+00 2 1 4 4.33680868994E-19 3 1 4 4.38478125000E-04 4 1 4 4.38478125000E-04 1 2 4 -1.68477512500E-02 2 2 4 0.00000000000E+00 3 2 4 -2.26379500000E-03 4 2 4 0.00000000000E+00 1 3 4 -4.38478125000E-04 2 3 4 0.00000000000E+00 3 3 4 0.00000000000E+00 4 3 4 -4.38478125000E-04 1 4 4 4.65758437500E-03 2 4 4 0.00000000000E+00 3 4 4 4.65758437500E-03 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 8.67361737988E-19 2 1 1 0.00000000000E+00 3 1 1 0.00000000000E+00 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 4.65758437500E-03 3 2 1 -4.38478125000E-04 4 2 1 -1.68477512500E-02 1 3 1 -4.33680868994E-19 2 3 1 -4.38478125000E-04 3 3 1 3.67779375000E-03 4 3 1 -4.38478125000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.68477512500E-02 3 4 1 -4.38478125000E-04 4 4 1 4.65758437500E-03 1 1 2 1.68477512500E-02 2 1 2 4.38478125000E-04 3 1 2 -4.65758437500E-03 4 1 2 0.00000000000E+00 1 2 2 4.38478125000E-04 2 2 2 0.00000000000E+00 3 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0.00000000000E+00 2 2 1 1 1 1 1 7.13710881250E-02 2 1 1 8.88231125000E-03 3 1 1 -6.32104812500E-03 4 1 1 8.88231125000E-03 1 2 1 -1.29065940625E-02 2 2 1 -1.37502218750E-03 3 2 1 -1.37502218750E-03 4 2 1 -1.29065940625E-02 1 3 1 1.48455562500E-03 2 3 1 1.10410625000E-04 3 3 1 1.48455562500E-03 4 3 1 1.10410625000E-04 1 4 1 -1.29065940625E-02 2 4 1 -1.29065940625E-02 3 4 1 -1.37502218750E-03 4 4 1 -1.37502218750E-03 1 1 2 -1.29065940625E-02 2 1 2 -1.37502218750E-03 3 1 2 -1.37502218750E-03 4 1 2 -1.29065940625E-02 1 2 2 1.10410625000E-04 2 2 2 1.10346362500E-02 3 2 2 1.10410625000E-04 4 2 2 -7.92206750000E-03 1 3 2 -1.37502218750E-03 2 3 2 -1.37502218750E-03 3 3 2 3.71300843750E-03 4 3 2 3.71300843750E-03 1 4 2 8.88231125000E-03 2 4 2 8.35076250000E-04 3 4 2 -3.89106875000E-03 4 4 2 8.35076250000E-04 1 1 3 1.48455562500E-03 2 1 3 1.10410625000E-04 3 1 3 1.48455562500E-03 4 1 3 1.10410625000E-04 1 2 3 -1.37502218750E-03 2 2 3 -1.37502218750E-03 3 2 3 3.71300843750E-03 4 2 3 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3 -4.65758437500E-03 3 1 3 0.00000000000E+00 4 1 3 -4.65758437500E-03 1 2 3 -4.38478125000E-04 2 2 3 -4.38478125000E-04 3 2 3 0.00000000000E+00 4 2 3 0.00000000000E+00 1 3 3 3.67779375000E-03 2 3 3 2.26379500000E-03 3 3 3 0.00000000000E+00 4 3 3 2.26379500000E-03 1 4 3 -4.38478125000E-04 2 4 3 0.00000000000E+00 3 4 3 0.00000000000E+00 4 4 3 -4.38478125000E-04 1 1 4 0.00000000000E+00 2 1 4 4.33680868994E-19 3 1 4 4.38478125000E-04 4 1 4 4.38478125000E-04 1 2 4 -1.68477512500E-02 2 2 4 0.00000000000E+00 3 2 4 -2.26379500000E-03 4 2 4 0.00000000000E+00 1 3 4 -4.38478125000E-04 2 3 4 0.00000000000E+00 3 3 4 0.00000000000E+00 4 3 4 -4.38478125000E-04 1 4 4 4.65758437500E-03 2 4 4 0.00000000000E+00 3 4 4 4.65758437500E-03 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 -4.33680868994E-19 2 1 1 4.33680868994E-19 3 1 1 0.00000000000E+00 4 1 1 4.33680868994E-19 1 2 1 -1.68477512500E-02 2 2 1 -4.38478125000E-04 3 2 1 4.65758437500E-03 4 2 1 0.00000000000E+00 1 3 1 3.67779375000E-03 2 3 1 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4.38478125000E-04 4 1 4 -4.65758437500E-03 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -4.38478125000E-04 2 3 4 2.26379500000E-03 3 3 4 0.00000000000E+00 4 3 4 -4.65758437500E-03 1 4 4 -4.38478125000E-04 2 4 4 0.00000000000E+00 3 4 4 4.38478125000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.13710881250E-02 2 1 1 -1.29065940625E-02 3 1 1 1.48455562500E-03 4 1 1 -1.29065940625E-02 1 2 1 -1.29065940625E-02 2 2 1 1.10410625000E-04 3 2 1 -1.37502218750E-03 4 2 1 8.88231125000E-03 1 3 1 1.48455562500E-03 2 3 1 -1.37502218750E-03 3 3 1 -6.32104812500E-03 4 3 1 -1.37502218750E-03 1 4 1 -1.29065940625E-02 2 4 1 8.88231125000E-03 3 4 1 -1.37502218750E-03 4 4 1 1.10410625000E-04 1 1 2 8.88231125000E-03 2 1 2 -1.37502218750E-03 3 1 2 1.10410625000E-04 4 1 2 -1.29065940625E-02 1 2 2 -1.37502218750E-03 2 2 2 1.10346362500E-02 3 2 2 -1.37502218750E-03 4 2 2 8.35076250000E-04 1 3 2 1.10410625000E-04 2 3 2 -1.37502218750E-03 3 3 2 -3.89106875000E-03 4 3 2 3.71300843750E-03 1 4 2 -1.29065940625E-02 2 4 2 8.35076250000E-04 3 4 2 3.71300843750E-03 4 4 2 -7.92206750000E-03 1 1 3 -6.32104812500E-03 2 1 3 -1.37502218750E-03 3 1 3 1.48455562500E-03 4 1 3 -1.37502218750E-03 1 2 3 -1.37502218750E-03 2 2 3 1.10410625000E-04 3 2 3 3.71300843750E-03 4 2 3 -3.89106875000E-03 1 3 3 1.48455562500E-03 2 3 3 3.71300843750E-03 3 3 3 8.99668125000E-04 4 3 3 3.71300843750E-03 1 4 3 -1.37502218750E-03 2 4 3 -3.89106875000E-03 3 4 3 3.71300843750E-03 4 4 3 1.10410625000E-04 1 1 4 8.88231125000E-03 2 1 4 -1.29065940625E-02 3 1 4 1.10410625000E-04 4 1 4 -1.37502218750E-03 1 2 4 -1.29065940625E-02 2 2 4 -7.92206750000E-03 3 2 4 3.71300843750E-03 4 2 4 8.35076250000E-04 1 3 4 1.10410625000E-04 2 3 4 3.71300843750E-03 3 3 4 -3.89106875000E-03 4 3 4 -1.37502218750E-03 1 4 4 -1.37502218750E-03 2 4 4 8.35076250000E-04 3 4 4 -1.37502218750E-03 4 4 4 1.10346362500E-02 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.50000644000175000017500000002020412341332531022613 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.05582540 0.00000000 -0.04087148 -0.00000000 0.02518368 0.00000000 -0.04087148 0.00000000 0.14813816 -0.00000000 -0.04087148 0.00000000 0.02518368 0.00000000 -0.04087148 -0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05582540 -0.00000000 -0.04087148 -0.00000000 -0.02518368 -0.00000000 -0.04087148 0.00000000 0.14813816 0.00000000 0.04087148 -0.00000000 -0.02518368 -0.00000000 0.04087148 0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05582540 0.00000000 0.04087148 0.00000000 0.02518368 0.00000000 0.04087148 -0.00000000 0.14813816 -0.00000000 0.04087148 -0.00000000 0.02518368 0.00000000 0.04087148 0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.05582540 -0.00000000 0.04087148 0.00000000 -0.02518368 -0.00000000 0.04087148 -0.00000000 0.14813816 -0.00000000 -0.04087148 0.00000000 -0.02518368 -0.00000000 -0.04087148 -0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.05582540 0.00000000 -0.04087148 -0.00000000 0.02518368 0.00000000 -0.04087148 0.00000000 0.14813816 -0.00000000 -0.04087148 0.00000000 0.02518368 0.00000000 -0.04087148 -0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14813816 -0.00000000 -0.04087148 0.00000000 0.04087148 -0.00000000 -0.04087148 -0.00000000 0.05582540 0.00000000 -0.02518368 -0.00000000 0.04087148 0.00000000 -0.02518368 -0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.05582540 -0.00000000 -0.02518368 -0.00000000 0.04087148 0.00000000 -0.02518368 -0.00000000 0.05582540 -0.00000000 -0.04087148 -0.00000000 0.04087148 -0.00000000 -0.04087148 0.00000000 0.14813816 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.05582540 0.00000000 0.04087148 0.00000000 0.02518368 0.00000000 0.04087148 -0.00000000 0.14813816 -0.00000000 0.04087148 -0.00000000 0.02518368 0.00000000 0.04087148 0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.05582540 -0.00000000 -0.04087148 -0.00000000 -0.02518368 -0.00000000 -0.04087148 0.00000000 0.14813816 0.00000000 0.04087148 -0.00000000 -0.02518368 -0.00000000 0.04087148 0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.05582540 -0.00000000 0.04087148 0.00000000 -0.02518368 -0.00000000 0.04087148 -0.00000000 0.14813816 -0.00000000 -0.04087148 0.00000000 -0.02518368 -0.00000000 -0.04087148 -0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.05582540 -0.00000000 -0.02518368 -0.00000000 -0.04087148 -0.00000000 -0.02518368 -0.00000000 0.05582540 -0.00000000 0.04087148 0.00000000 -0.04087148 0.00000000 0.04087148 -0.00000000 0.14813816 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14813816 0.00000000 -0.04087148 0.00000000 -0.04087148 0.00000000 -0.04087148 -0.00000000 0.05582540 -0.00000000 0.02518368 0.00000000 -0.04087148 -0.00000000 0.02518368 0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14813816 -0.00000000 0.04087148 -0.00000000 -0.04087148 0.00000000 0.04087148 0.00000000 0.05582540 0.00000000 -0.02518368 -0.00000000 -0.04087148 -0.00000000 -0.02518368 -0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14813816 -0.00000000 0.04087148 -0.00000000 0.04087148 -0.00000000 0.04087148 0.00000000 0.05582540 -0.00000000 0.02518368 0.00000000 0.04087148 0.00000000 0.02518368 0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.05582540 0.00000000 0.02518368 0.00000000 -0.04087148 -0.00000000 0.02518368 0.00000000 0.05582540 0.00000000 -0.04087148 -0.00000000 -0.04087148 0.00000000 -0.04087148 0.00000000 0.14813816 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.05582540 -0.00000000 -0.02518368 -0.00000000 0.04087148 0.00000000 -0.02518368 -0.00000000 0.05582540 -0.00000000 -0.04087148 -0.00000000 0.04087148 -0.00000000 -0.04087148 0.00000000 0.14813816 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05582540 0.00000000 0.02518368 0.00000000 0.04087148 0.00000000 0.02518368 0.00000000 0.05582540 0.00000000 0.04087148 0.00000000 0.04087148 -0.00000000 0.04087148 -0.00000000 0.14813816 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14813816 -0.00000000 -0.04087148 0.00000000 0.04087148 -0.00000000 -0.04087148 -0.00000000 0.05582540 0.00000000 -0.02518368 -0.00000000 0.04087148 0.00000000 -0.02518368 -0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.05582540 0.00000000 0.02518368 0.00000000 -0.04087148 -0.00000000 0.02518368 0.00000000 0.05582540 0.00000000 -0.04087148 -0.00000000 -0.04087148 0.00000000 -0.04087148 0.00000000 0.14813816 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14813816 -0.00000000 0.04087148 -0.00000000 0.04087148 -0.00000000 0.04087148 0.00000000 0.05582540 -0.00000000 0.02518368 0.00000000 0.04087148 0.00000000 0.02518368 0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14813816 -0.00000000 0.04087148 -0.00000000 -0.04087148 0.00000000 0.04087148 0.00000000 0.05582540 0.00000000 -0.02518368 -0.00000000 -0.04087148 -0.00000000 -0.02518368 -0.00000000 0.05582540 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.05582540 0.00000000 0.02518368 0.00000000 0.04087148 0.00000000 0.02518368 0.00000000 0.05582540 0.00000000 0.04087148 0.00000000 0.04087148 -0.00000000 0.04087148 -0.00000000 0.14813816 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14813816 0.00000000 -0.04087148 0.00000000 -0.04087148 0.00000000 -0.04087148 -0.00000000 0.05582540 -0.00000000 0.02518368 0.00000000 -0.04087148 -0.00000000 0.02518368 0.00000000 0.05582540 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05582540 -0.00000000 -0.02518368 -0.00000000 -0.04087148 -0.00000000 -0.02518368 -0.00000000 0.05582540 -0.00000000 0.04087148 0.00000000 -0.04087148 0.00000000 0.04087148 -0.00000000 0.14813816 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.80000644000175000017500000000414612341332531022615 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03573645 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10739111 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.10739111 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.10739111 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.10739111 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.03573645 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.10739111 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10739111 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.03573645 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03573645 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10739111 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.10739111 -0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.10739111 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.03573645 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.10739111 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.10739111 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.03573645 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10739111 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.70000644000175000017500000000214112341332531022605 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.04920032 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.16371521 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.04920032 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.16371521 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04920032 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04920032 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.04920032 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04920032 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16371521 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.40000644000175000017500000000525512341332531024347 0ustar mbamba 0.000000 0.500000 0.000000 10 3 0.167979E-05 0.167979E-05 0.425314E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0003 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.01 GHz lambda( 3)= 0.0020 gamma= 0.12 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0536 gamma= 1.75 GHz lambda( 2)= 0.0597 gamma= 1.95 GHz lambda( 3)= 0.0614 gamma= 5.08 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0937 gamma= 3.45 GHz lambda( 2)= 0.1031 gamma= 3.80 GHz lambda( 3)= 0.0906 gamma= 8.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.1019 gamma= 3.98 GHz lambda( 2)= 0.1113 gamma= 4.35 GHz lambda( 3)= 0.1122 gamma= 11.10 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.1059 gamma= 4.28 GHz lambda( 2)= 0.1147 gamma= 4.64 GHz lambda( 3)= 0.1434 gamma= 14.69 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.1118 gamma= 4.65 GHz lambda( 2)= 0.1198 gamma= 4.98 GHz lambda( 3)= 0.1742 gamma= 18.34 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.1193 gamma= 5.08 GHz lambda( 2)= 0.1264 gamma= 5.39 GHz lambda( 3)= 0.1990 gamma= 21.47 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.1271 gamma= 5.53 GHz lambda( 2)= 0.1332 gamma= 5.80 GHz lambda( 3)= 0.2181 gamma= 24.04 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.1342 gamma= 5.95 GHz lambda( 2)= 0.1395 gamma= 6.18 GHz lambda( 3)= 0.2327 gamma= 26.12 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.1402 gamma= 6.30 GHz lambda( 2)= 0.1447 gamma= 6.50 GHz lambda( 3)= 0.2439 gamma= 27.77 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.680000644000175000017500000004546512341332531023260 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 4 4 4 1 1 1 1 1 1 1 7.30010257813E-02 2 1 1 -1.15738267187E-02 3 1 1 -1.58526093750E-04 4 1 1 -1.15738267187E-02 1 2 1 8.26816453125E-03 2 2 1 -4.84341093750E-04 3 2 1 -1.55080421875E-03 4 2 1 -1.15738267187E-02 1 3 1 -3.08832546875E-03 2 3 1 -4.84341093750E-04 3 3 1 -1.58526093750E-04 4 3 1 -4.84341093750E-04 1 4 1 8.26816453125E-03 2 4 1 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PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.10000644000175000017500000000066312341332531022606 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00298921 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00298921 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00298921 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.10000644000175000017500000000066312341332531022606 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.10000644000175000017500000000066312341332531022611 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00012070 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00012070 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00012070 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.20000644000175000017500000000542412341332531022612 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.03002458 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.03002458 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.03002458 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03002458 0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 0.03002458 0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 0.03002458 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.03002458 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.03002458 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.03002458 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.03002458 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03002458 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.03002458 -0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 0.03002458 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.03002458 -0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 0.03002458 0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.03002458 -0.00000000 0.02645060 -0.00000000 -0.02645060 0.00000000 0.02645060 -0.00000000 0.03002458 -0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 -0.02645060 0.00000000 0.03002458 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.20000644000175000017500000000542412341332531022615 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.03242964 -0.00000000 -0.02679250 0.00000000 0.02679250 -0.00000000 -0.02679250 -0.00000000 0.03242964 0.00000000 -0.02679250 -0.00000000 0.02679250 -0.00000000 -0.02679250 0.00000000 0.03242964 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03242964 -0.00000000 -0.02679250 0.00000000 -0.02679250 0.00000000 -0.02679250 0.00000000 0.03242964 0.00000000 0.02679250 -0.00000000 -0.02679250 -0.00000000 0.02679250 -0.00000000 0.03242964 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.03242964 -0.00000000 -0.02679250 -0.00000000 0.02679250 -0.00000000 -0.02679250 0.00000000 0.03242964 0.00000000 -0.02679250 0.00000000 0.02679250 -0.00000000 -0.02679250 0.00000000 0.03242964 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.03242964 -0.00000000 0.02679250 -0.00000000 0.02679250 -0.00000000 0.02679250 0.00000000 0.03242964 0.00000000 0.02679250 0.00000000 0.02679250 -0.00000000 0.02679250 -0.00000000 0.03242964 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03242964 -0.00000000 0.02679250 -0.00000000 0.02679250 -0.00000000 0.02679250 -0.00000000 0.03242964 0.00000000 0.02679250 -0.00000000 0.02679250 0.00000000 0.02679250 -0.00000000 0.03242964 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.03242964 -0.00000000 0.02679250 -0.00000000 -0.02679250 0.00000000 0.02679250 -0.00000000 0.03242964 -0.00000000 -0.02679250 0.00000000 -0.02679250 -0.00000000 -0.02679250 -0.00000000 0.03242964 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.03242964 0.00000000 -0.02679250 -0.00000000 -0.02679250 0.00000000 -0.02679250 0.00000000 0.03242964 -0.00000000 0.02679250 0.00000000 -0.02679250 -0.00000000 0.02679250 0.00000000 0.03242964 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.03242964 0.00000000 0.02679250 -0.00000000 -0.02679250 0.00000000 0.02679250 0.00000000 0.03242964 -0.00000000 -0.02679250 0.00000000 -0.02679250 -0.00000000 -0.02679250 0.00000000 0.03242964 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.10000644000175000017500000000066312341332531022607 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.610000644000175000017500000004546512341332531023251 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 4 4 4 1 1 1 1 1 1 1 4.06637065625E-02 2 1 1 -9.65739062500E-04 3 1 1 -7.56879062500E-04 4 1 1 -9.65739062500E-04 1 2 1 9.48080312500E-04 2 2 1 1.70656250000E-06 3 2 1 -1.85074687500E-04 4 2 1 -9.65739062500E-04 1 3 1 -3.56059346875E-02 2 3 1 1.70656250000E-06 3 3 1 -7.56879062500E-04 4 3 1 1.70656250000E-06 1 4 1 9.48080312500E-04 2 4 1 -9.65739062500E-04 3 4 1 -1.85074687500E-04 4 4 1 1.70656250000E-06 1 1 2 -9.65739062500E-04 2 1 2 -1.85074687500E-04 3 1 2 1.70656250000E-06 4 1 2 9.48080312500E-04 1 2 2 1.70656250000E-06 2 2 2 3.77474490625E-02 3 2 2 1.70656250000E-06 4 2 2 -7.20115312500E-04 1 3 2 1.70656250000E-06 2 3 2 -1.85074687500E-04 3 3 2 9.55913437500E-04 4 3 2 -1.25225968750E-03 1 4 2 -9.65739062500E-04 2 4 2 -3.56222646875E-02 3 4 2 9.55913437500E-04 4 4 2 -7.20115312500E-04 1 1 3 -7.56879062500E-04 2 1 3 1.70656250000E-06 3 1 3 -3.56059346875E-02 4 1 3 1.70656250000E-06 1 2 3 -1.85074687500E-04 2 2 3 1.70656250000E-06 3 2 3 -1.25225968750E-03 4 2 3 9.55913437500E-04 1 3 3 -7.56879062500E-04 2 3 3 9.55913437500E-04 3 3 3 3.49543865625E-02 4 3 3 9.55913437500E-04 1 4 3 -1.85074687500E-04 2 4 3 9.55913437500E-04 3 4 3 -1.25225968750E-03 4 4 3 1.70656250000E-06 1 1 4 -9.65739062500E-04 2 1 4 9.48080312500E-04 3 1 4 1.70656250000E-06 4 1 4 -1.85074687500E-04 1 2 4 -9.65739062500E-04 2 2 4 -7.20115312500E-04 3 2 4 9.55913437500E-04 4 2 4 -3.56222646875E-02 1 3 4 1.70656250000E-06 2 3 4 -1.25225968750E-03 3 3 4 9.55913437500E-04 4 3 4 -1.85074687500E-04 1 4 4 1.70656250000E-06 2 4 4 -7.20115312500E-04 3 4 4 1.70656250000E-06 4 4 4 3.77474490625E-02 1 2 1 1 1 1 1 -2.98155597434E-19 2 1 1 0.00000000000E+00 3 1 1 -1.73472347598E-18 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 1.81389118750E-02 3 2 1 -1.53302500000E-04 4 2 1 -1.84090006250E-02 1 3 1 1.73472347598E-18 2 3 1 -1.53302500000E-04 3 3 1 2.55275000000E-05 4 3 1 -1.53302500000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.84090006250E-02 3 4 1 -1.53302500000E-04 4 4 1 1.81389118750E-02 1 1 2 1.84090006250E-02 2 1 2 1.53302500000E-04 3 1 2 -1.81389118750E-02 4 1 2 0.00000000000E+00 1 2 2 1.53302500000E-04 2 2 2 0.00000000000E+00 3 2 2 -1.53302500000E-04 4 2 2 0.00000000000E+00 1 3 2 -1.81389118750E-02 2 3 2 -1.53302500000E-04 3 3 2 1.78702331250E-02 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -2.55275000000E-05 2 1 3 1.53302500000E-04 3 1 3 -1.73472347598E-18 4 1 3 1.53302500000E-04 1 2 3 1.53302500000E-04 2 2 3 1.81389118750E-02 3 2 3 0.00000000000E+00 4 2 3 -1.78702331250E-02 1 3 3 1.73472347598E-18 2 3 3 0.00000000000E+00 3 3 3 2.98155597434E-19 4 3 3 0.00000000000E+00 1 4 3 1.53302500000E-04 2 4 3 -1.78702331250E-02 3 4 3 0.00000000000E+00 4 4 3 1.81389118750E-02 1 1 4 1.84090006250E-02 2 1 4 0.00000000000E+00 3 1 4 -1.81389118750E-02 4 1 4 1.53302500000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -1.81389118750E-02 2 3 4 0.00000000000E+00 3 3 4 1.78702331250E-02 4 3 4 -1.53302500000E-04 1 4 4 1.53302500000E-04 2 4 4 0.00000000000E+00 3 4 4 -1.53302500000E-04 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 1.00966327313E-18 2 1 1 1.84090006250E-02 3 1 1 -2.55275000000E-05 4 1 1 1.84090006250E-02 1 2 1 -1.35525271561E-20 2 2 1 1.53302500000E-04 3 2 1 1.53302500000E-04 4 2 1 0.00000000000E+00 1 3 1 -1.01643953671E-18 2 3 1 -1.81389118750E-02 3 3 1 1.00966327313E-18 4 3 1 -1.81389118750E-02 1 4 1 -1.35525271561E-20 2 4 1 0.00000000000E+00 3 4 1 1.53302500000E-04 4 4 1 1.53302500000E-04 1 1 2 -6.77626357803E-21 2 1 2 1.53302500000E-04 3 1 2 1.53302500000E-04 4 1 2 0.00000000000E+00 1 2 2 1.81389118750E-02 2 2 2 0.00000000000E+00 3 2 2 1.81389118750E-02 4 2 2 0.00000000000E+00 1 3 2 -1.53302500000E-04 2 3 2 -1.53302500000E-04 3 3 2 -6.77626357803E-21 4 3 2 0.00000000000E+00 1 4 2 -1.84090006250E-02 2 4 2 0.00000000000E+00 3 4 2 -1.78702331250E-02 4 4 2 0.00000000000E+00 1 1 3 -1.02321580028E-18 2 1 3 -1.81389118750E-02 3 1 3 1.01643953671E-18 4 1 3 -1.81389118750E-02 1 2 3 -1.53302500000E-04 2 2 3 -1.53302500000E-04 3 2 3 -1.35525271561E-20 4 2 3 0.00000000000E+00 1 3 3 2.55275000000E-05 2 3 3 1.78702331250E-02 3 3 3 -1.02321580028E-18 4 3 3 1.78702331250E-02 1 4 3 -1.53302500000E-04 2 4 3 0.00000000000E+00 3 4 3 -1.35525271561E-20 4 4 3 -1.53302500000E-04 1 1 4 -6.77626357803E-21 2 1 4 0.00000000000E+00 3 1 4 1.53302500000E-04 4 1 4 1.53302500000E-04 1 2 4 -1.84090006250E-02 2 2 4 0.00000000000E+00 3 2 4 -1.78702331250E-02 4 2 4 0.00000000000E+00 1 3 4 -1.53302500000E-04 2 3 4 0.00000000000E+00 3 3 4 -6.77626357803E-21 4 3 4 -1.53302500000E-04 1 4 4 1.81389118750E-02 2 4 4 0.00000000000E+00 3 4 4 1.81389118750E-02 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 -2.98155597434E-19 2 1 1 0.00000000000E+00 3 1 1 -1.73472347598E-18 4 1 1 0.00000000000E+00 1 2 1 0.00000000000E+00 2 2 1 1.81389118750E-02 3 2 1 -1.53302500000E-04 4 2 1 -1.84090006250E-02 1 3 1 1.73472347598E-18 2 3 1 -1.53302500000E-04 3 3 1 2.55275000000E-05 4 3 1 -1.53302500000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.84090006250E-02 3 4 1 -1.53302500000E-04 4 4 1 1.81389118750E-02 1 1 2 1.84090006250E-02 2 1 2 1.53302500000E-04 3 1 2 -1.81389118750E-02 4 1 2 0.00000000000E+00 1 2 2 1.53302500000E-04 2 2 2 0.00000000000E+00 3 2 2 -1.53302500000E-04 4 2 2 0.00000000000E+00 1 3 2 -1.81389118750E-02 2 3 2 -1.53302500000E-04 3 3 2 1.78702331250E-02 4 3 2 0.00000000000E+00 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -2.55275000000E-05 2 1 3 1.53302500000E-04 3 1 3 -1.73472347598E-18 4 1 3 1.53302500000E-04 1 2 3 1.53302500000E-04 2 2 3 1.81389118750E-02 3 2 3 0.00000000000E+00 4 2 3 -1.78702331250E-02 1 3 3 1.73472347598E-18 2 3 3 0.00000000000E+00 3 3 3 2.98155597434E-19 4 3 3 0.00000000000E+00 1 4 3 1.53302500000E-04 2 4 3 -1.78702331250E-02 3 4 3 0.00000000000E+00 4 4 3 1.81389118750E-02 1 1 4 1.84090006250E-02 2 1 4 0.00000000000E+00 3 1 4 -1.81389118750E-02 4 1 4 1.53302500000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -1.81389118750E-02 2 3 4 0.00000000000E+00 3 3 4 1.78702331250E-02 4 3 4 -1.53302500000E-04 1 4 4 1.53302500000E-04 2 4 4 0.00000000000E+00 3 4 4 -1.53302500000E-04 4 4 4 0.00000000000E+00 2 2 1 1 1 1 1 4.06637065625E-02 2 1 1 9.48080312500E-04 3 1 1 -3.56059346875E-02 4 1 1 9.48080312500E-04 1 2 1 -9.65739062500E-04 2 2 1 1.70656250000E-06 3 2 1 1.70656250000E-06 4 2 1 -9.65739062500E-04 1 3 1 -7.56879062500E-04 2 3 1 -1.85074687500E-04 3 3 1 -7.56879062500E-04 4 3 1 -1.85074687500E-04 1 4 1 -9.65739062500E-04 2 4 1 -9.65739062500E-04 3 4 1 1.70656250000E-06 4 4 1 1.70656250000E-06 1 1 2 -9.65739062500E-04 2 1 2 1.70656250000E-06 3 1 2 1.70656250000E-06 4 1 2 -9.65739062500E-04 1 2 2 -1.85074687500E-04 2 2 2 3.77474490625E-02 3 2 2 -1.85074687500E-04 4 2 2 -3.56222646875E-02 1 3 2 1.70656250000E-06 2 3 2 1.70656250000E-06 3 3 2 9.55913437500E-04 4 3 2 9.55913437500E-04 1 4 2 9.48080312500E-04 2 4 2 -7.20115312500E-04 3 4 2 -1.25225968750E-03 4 4 2 -7.20115312500E-04 1 1 3 -7.56879062500E-04 2 1 3 -1.85074687500E-04 3 1 3 -7.56879062500E-04 4 1 3 -1.85074687500E-04 1 2 3 1.70656250000E-06 2 2 3 1.70656250000E-06 3 2 3 9.55913437500E-04 4 2 3 9.55913437500E-04 1 3 3 -3.56059346875E-02 2 3 3 -1.25225968750E-03 3 3 3 3.49543865625E-02 4 3 3 -1.25225968750E-03 1 4 3 1.70656250000E-06 2 4 3 9.55913437500E-04 3 4 3 9.55913437500E-04 4 4 3 1.70656250000E-06 1 1 4 -9.65739062500E-04 2 1 4 -9.65739062500E-04 3 1 4 1.70656250000E-06 4 1 4 1.70656250000E-06 1 2 4 9.48080312500E-04 2 2 4 -7.20115312500E-04 3 2 4 -1.25225968750E-03 4 2 4 -7.20115312500E-04 1 3 4 1.70656250000E-06 2 3 4 9.55913437500E-04 3 3 4 9.55913437500E-04 4 3 4 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3 -1.25225968750E-03 3 4 3 9.55913437500E-04 4 4 3 -1.85074687500E-04 1 1 4 9.48080312500E-04 2 1 4 -9.65739062500E-04 3 1 4 -1.85074687500E-04 4 1 4 1.70656250000E-06 1 2 4 -9.65739062500E-04 2 2 4 -3.56222646875E-02 3 2 4 9.55913437500E-04 4 2 4 -7.20115312500E-04 1 3 4 -1.85074687500E-04 2 3 4 9.55913437500E-04 3 3 4 -1.25225968750E-03 4 3 4 1.70656250000E-06 1 4 4 1.70656250000E-06 2 4 4 -7.20115312500E-04 3 4 4 1.70656250000E-06 4 4 4 3.77474490625E-02 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.70000644000175000017500000000214112341332531022611 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.05428407 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.19152962 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05428407 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.19152962 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05428407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05428407 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.05428407 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05428407 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.19152962 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.640000644000175000017500000004546512341332531023254 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 4 4 4 1 1 1 1 1 1 1 7.39858664063E-02 2 1 1 -1.36884679688E-02 3 1 1 1.90856703125E-03 4 1 1 -1.36884679688E-02 1 2 1 9.67574140625E-03 2 2 1 -1.59306984375E-03 3 2 1 7.00323906250E-04 4 2 1 -1.36884679688E-02 1 3 1 -1.02241873437E-02 2 3 1 -1.59306984375E-03 3 3 1 1.90856703125E-03 4 3 1 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2 4 0.00000000000E+00 1 3 4 -6.93405000000E-04 2 3 4 4.00032062500E-03 3 3 4 0.00000000000E+00 4 3 4 -6.60226062500E-03 1 4 4 -6.93405000000E-04 2 4 4 0.00000000000E+00 3 4 4 6.93405000000E-04 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 2.16840434497E-19 2 1 1 1.75772406250E-02 3 1 1 -3.12524000000E-03 4 1 1 1.75772406250E-02 1 2 1 -1.08420217249E-19 2 2 1 6.93405000000E-04 3 2 1 6.93405000000E-04 4 2 1 5.42101086243E-20 1 3 1 -4.33680868994E-19 2 3 1 -6.60226062500E-03 3 3 1 3.25260651746E-19 4 3 1 -6.60226062500E-03 1 4 1 -1.08420217249E-19 2 4 1 5.42101086243E-20 3 4 1 6.93405000000E-04 4 4 1 6.93405000000E-04 1 1 2 -1.08420217249E-19 2 1 2 6.93405000000E-04 3 1 2 6.93405000000E-04 4 1 2 -3.79470760370E-19 1 2 2 6.60226062500E-03 2 2 2 0.00000000000E+00 3 2 2 6.60226062500E-03 4 2 2 0.00000000000E+00 1 3 2 -6.93405000000E-04 2 3 2 -6.93405000000E-04 3 3 2 0.00000000000E+00 4 3 2 -5.42101086243E-20 1 4 2 -1.75772406250E-02 2 4 2 0.00000000000E+00 3 4 2 -4.00032062500E-03 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 -6.60226062500E-03 3 1 3 2.16840434497E-19 4 1 3 -6.60226062500E-03 1 2 3 -6.93405000000E-04 2 2 3 -6.93405000000E-04 3 2 3 5.42101086243E-20 4 2 3 -5.42101086243E-20 1 3 3 3.12524000000E-03 2 3 3 4.00032062500E-03 3 3 3 -3.25260651746E-19 4 3 3 4.00032062500E-03 1 4 3 -6.93405000000E-04 2 4 3 -5.42101086243E-20 3 4 3 5.42101086243E-20 4 4 3 -6.93405000000E-04 1 1 4 -1.08420217249E-19 2 1 4 -3.79470760370E-19 3 1 4 6.93405000000E-04 4 1 4 6.93405000000E-04 1 2 4 -1.75772406250E-02 2 2 4 0.00000000000E+00 3 2 4 -4.00032062500E-03 4 2 4 0.00000000000E+00 1 3 4 -6.93405000000E-04 2 3 4 -5.42101086243E-20 3 3 4 0.00000000000E+00 4 3 4 -6.93405000000E-04 1 4 4 6.60226062500E-03 2 4 4 0.00000000000E+00 3 4 4 6.60226062500E-03 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 2.16840434497E-19 2 1 1 -3.79470760370E-19 3 1 1 2.16840434497E-19 4 1 1 -3.79470760370E-19 1 2 1 -1.75772406250E-02 2 2 1 -6.93405000000E-04 3 2 1 6.60226062500E-03 4 2 1 5.42101086243E-20 1 3 1 3.12524000000E-03 2 3 1 -6.93405000000E-04 3 3 1 3.25260651746E-19 4 3 1 -6.93405000000E-04 1 4 1 -1.75772406250E-02 2 4 1 5.42101086243E-20 3 4 1 6.60226062500E-03 4 4 1 -6.93405000000E-04 1 1 2 -1.08420217249E-19 2 1 2 -6.60226062500E-03 3 1 2 6.93405000000E-04 4 1 2 1.75772406250E-02 1 2 2 -6.93405000000E-04 2 2 2 0.00000000000E+00 3 2 2 6.93405000000E-04 4 2 2 0.00000000000E+00 1 3 2 -6.93405000000E-04 2 3 2 -6.60226062500E-03 3 3 2 0.00000000000E+00 4 3 2 4.00032062500E-03 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 5.42101086243E-20 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 6.93405000000E-04 3 1 3 -3.12524000000E-03 4 1 3 6.93405000000E-04 1 2 3 6.60226062500E-03 2 2 3 6.93405000000E-04 3 2 3 -4.00032062500E-03 4 2 3 -5.42101086243E-20 1 3 3 -4.33680868994E-19 2 3 3 -5.42101086243E-20 3 3 3 -3.25260651746E-19 4 3 3 -5.42101086243E-20 1 4 3 6.60226062500E-03 2 4 3 -5.42101086243E-20 3 4 3 -4.00032062500E-03 4 4 3 6.93405000000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.75772406250E-02 3 1 4 6.93405000000E-04 4 1 4 -6.60226062500E-03 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 5.42101086243E-20 4 2 4 0.00000000000E+00 1 3 4 -6.93405000000E-04 2 3 4 4.00032062500E-03 3 3 4 0.00000000000E+00 4 3 4 -6.60226062500E-03 1 4 4 -6.93405000000E-04 2 4 4 0.00000000000E+00 3 4 4 6.93405000000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.39858664063E-02 2 1 1 -1.36884679688E-02 3 1 1 1.90856703125E-03 4 1 1 -1.36884679688E-02 1 2 1 -1.36884679688E-02 2 2 1 7.00323906250E-04 3 2 1 -1.59306984375E-03 4 2 1 9.67574140625E-03 1 3 1 1.90856703125E-03 2 3 1 -1.59306984375E-03 3 3 1 -1.02241873438E-02 4 3 1 -1.59306984375E-03 1 4 1 -1.36884679688E-02 2 4 1 9.67574140625E-03 3 4 1 -1.59306984375E-03 4 4 1 7.00323906250E-04 1 1 2 9.67574140625E-03 2 1 2 -1.59306984375E-03 3 1 2 7.00323906250E-04 4 1 2 -1.36884679688E-02 1 2 2 -1.59306984375E-03 2 2 2 1.57799382813E-02 3 2 2 -1.59306984375E-03 4 2 2 1.10314390625E-03 1 3 2 7.00323906250E-04 2 3 2 -1.59306984375E-03 3 3 2 -5.62350234375E-03 4 3 2 4.30331328125E-03 1 4 2 -1.36884679688E-02 2 4 2 1.10314390625E-03 3 4 2 4.30331328125E-03 4 4 2 -1.04286767188E-02 1 1 3 -1.02241873437E-02 2 1 3 -1.59306984375E-03 3 1 3 1.90856703125E-03 4 1 3 -1.59306984375E-03 1 2 3 -1.59306984375E-03 2 2 3 7.00323906250E-04 3 2 3 4.30331328125E-03 4 2 3 -5.62350234375E-03 1 3 3 1.90856703125E-03 2 3 3 4.30331328125E-03 3 3 3 2.59264890625E-03 4 3 3 4.30331328125E-03 1 4 3 -1.59306984375E-03 2 4 3 -5.62350234375E-03 3 4 3 4.30331328125E-03 4 4 3 7.00323906250E-04 1 1 4 9.67574140625E-03 2 1 4 -1.36884679688E-02 3 1 4 7.00323906250E-04 4 1 4 -1.59306984375E-03 1 2 4 -1.36884679688E-02 2 2 4 -1.04286767188E-02 3 2 4 4.30331328125E-03 4 2 4 1.10314390625E-03 1 3 4 7.00323906250E-04 2 3 4 4.30331328125E-03 3 3 4 -5.62350234375E-03 4 3 4 -1.59306984375E-03 1 4 4 -1.59306984375E-03 2 4 4 1.10314390625E-03 3 4 4 -1.59306984375E-03 4 4 4 1.57799382813E-02 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.30000644000175000017500000000267012341332531022610 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.00000880 0.00000000 -0.00000564 0.00000000 0.00000564 0.00000000 -0.00000564 0.00000000 0.00000880 0.00000000 -0.00000564 0.00000000 0.00000564 0.00000000 -0.00000564 0.00000000 0.00000880 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.00000880 0.00000000 0.00000564 0.00000000 0.00000564 0.00000000 0.00000564 0.00000000 0.00000880 0.00000000 0.00000564 0.00000000 0.00000564 0.00000000 0.00000564 0.00000000 0.00000880 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.00000880 0.00000000 -0.00000564 0.00000000 -0.00000564 0.00000000 -0.00000564 0.00000000 0.00000880 0.00000000 0.00000564 0.00000000 -0.00000564 0.00000000 0.00000564 0.00000000 0.00000880 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.00000880 0.00000000 0.00000564 0.00000000 -0.00000564 0.00000000 0.00000564 0.00000000 0.00000880 0.00000000 -0.00000564 0.00000000 -0.00000564 0.00000000 -0.00000564 0.00000000 0.00000880 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.80000644000175000017500000000414612341332531022624 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03276050 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09186388 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.09186388 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.09186388 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.09186388 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.03276050 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.09186388 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.09186388 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.03276050 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03276050 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.09186388 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.09186388 -0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.09186388 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.03276050 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.09186388 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.09186388 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.03276050 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.09186388 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.50000644000175000017500000002020412341332531022606 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.04079473 -0.00000000 -0.03340432 0.00000000 0.01535612 -0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 -0.03340432 -0.00000000 0.01535612 -0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.04079473 -0.00000000 -0.03340432 0.00000000 -0.01535612 0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 0.03340432 0.00000000 -0.01535612 0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.04079473 -0.00000000 0.03340432 -0.00000000 0.01535612 -0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 0.03340432 0.00000000 0.01535612 -0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.04079473 -0.00000000 0.03340432 -0.00000000 -0.01535612 0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 -0.03340432 -0.00000000 -0.01535612 0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.04079473 -0.00000000 -0.03340432 0.00000000 0.01535612 -0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 -0.03340432 -0.00000000 0.01535612 -0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.17395883 0.00000000 -0.03340432 -0.00000000 0.03340432 0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 -0.01535612 0.00000000 0.03340432 -0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.04079473 -0.00000000 -0.01535612 0.00000000 0.03340432 -0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 -0.03340432 0.00000000 0.03340432 0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.04079473 -0.00000000 0.03340432 -0.00000000 0.01535612 -0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 0.03340432 0.00000000 0.01535612 -0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.04079473 -0.00000000 -0.03340432 0.00000000 -0.01535612 0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 0.03340432 0.00000000 -0.01535612 0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.04079473 -0.00000000 0.03340432 -0.00000000 -0.01535612 0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 -0.03340432 -0.00000000 -0.01535612 0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.04079473 -0.00000000 -0.01535612 0.00000000 -0.03340432 0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 0.03340432 -0.00000000 -0.03340432 -0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.17395883 0.00000000 -0.03340432 -0.00000000 -0.03340432 -0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 0.01535612 -0.00000000 -0.03340432 0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.17395883 0.00000000 0.03340432 0.00000000 -0.03340432 -0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 -0.01535612 0.00000000 -0.03340432 0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.17395883 0.00000000 0.03340432 0.00000000 0.03340432 0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 0.01535612 -0.00000000 0.03340432 -0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.04079473 -0.00000000 0.01535612 -0.00000000 -0.03340432 0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 -0.03340432 0.00000000 -0.03340432 -0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.04079473 -0.00000000 -0.01535612 0.00000000 0.03340432 -0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 -0.03340432 0.00000000 0.03340432 0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.04079473 -0.00000000 0.01535612 -0.00000000 0.03340432 -0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 0.03340432 -0.00000000 0.03340432 0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.17395883 0.00000000 -0.03340432 -0.00000000 0.03340432 0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 -0.01535612 0.00000000 0.03340432 -0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.04079473 -0.00000000 0.01535612 -0.00000000 -0.03340432 0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 -0.03340432 0.00000000 -0.03340432 -0.00000000 -0.03340432 -0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.17395883 0.00000000 0.03340432 0.00000000 0.03340432 0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 0.01535612 -0.00000000 0.03340432 -0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.17395883 0.00000000 0.03340432 0.00000000 -0.03340432 -0.00000000 0.03340432 -0.00000000 0.04079473 -0.00000000 -0.01535612 0.00000000 -0.03340432 0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.04079473 -0.00000000 0.01535612 -0.00000000 0.03340432 -0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 0.03340432 -0.00000000 0.03340432 0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.17395883 0.00000000 -0.03340432 -0.00000000 -0.03340432 -0.00000000 -0.03340432 0.00000000 0.04079473 -0.00000000 0.01535612 -0.00000000 -0.03340432 0.00000000 0.01535612 -0.00000000 0.04079473 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.04079473 -0.00000000 -0.01535612 0.00000000 -0.03340432 0.00000000 -0.01535612 0.00000000 0.04079473 -0.00000000 0.03340432 -0.00000000 -0.03340432 -0.00000000 0.03340432 0.00000000 0.17395883 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.50000644000175000017500000000525512341332531024350 0ustar mbamba 0.750000 -0.250000 0.750000 10 3 0.270232E-05 0.428124E-05 0.711703E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0226 gamma= 1.34 GHz lambda( 3)= 0.0268 gamma= 2.64 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0616 gamma= 3.24 GHz lambda( 2)= 0.1445 gamma= 12.03 GHz lambda( 3)= 0.1917 gamma= 26.53 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0785 gamma= 4.66 GHz lambda( 2)= 0.1409 gamma= 13.23 GHz lambda( 3)= 0.2175 gamma= 33.97 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0851 gamma= 5.35 GHz lambda( 2)= 0.1222 gamma= 12.16 GHz lambda( 3)= 0.2187 gamma= 36.20 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0860 gamma= 5.59 GHz lambda( 2)= 0.1081 gamma= 11.14 GHz lambda( 3)= 0.2118 gamma= 36.29 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0863 gamma= 5.78 GHz lambda( 2)= 0.1001 gamma= 10.61 GHz lambda( 3)= 0.2049 gamma= 36.11 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0873 gamma= 5.99 GHz lambda( 2)= 0.0965 gamma= 10.48 GHz lambda( 3)= 0.2006 gamma= 36.22 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0887 gamma= 6.21 GHz lambda( 2)= 0.0955 gamma= 10.60 GHz lambda( 3)= 0.1987 gamma= 36.66 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0903 gamma= 6.44 GHz lambda( 2)= 0.0960 gamma= 10.85 GHz lambda( 3)= 0.1987 gamma= 37.31 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0918 gamma= 6.64 GHz lambda( 2)= 0.0972 gamma= 11.14 GHz lambda( 3)= 0.1995 gamma= 38.01 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.20000644000175000017500000000542412341332531022613 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.02953977 -0.00000000 -0.02532015 -0.00000000 0.02532015 -0.00000000 -0.02532015 0.00000000 0.02953977 0.00000000 -0.02532015 0.00000000 0.02532015 -0.00000000 -0.02532015 -0.00000000 0.02953977 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.02953977 0.00000000 -0.02532015 -0.00000000 -0.02532015 -0.00000000 -0.02532015 -0.00000000 0.02953977 -0.00000000 0.02532015 0.00000000 -0.02532015 0.00000000 0.02532015 0.00000000 0.02953977 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.02953977 0.00000000 -0.02532015 -0.00000000 0.02532015 0.00000000 -0.02532015 0.00000000 0.02953977 -0.00000000 -0.02532015 0.00000000 0.02532015 0.00000000 -0.02532015 -0.00000000 0.02953977 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.02953977 0.00000000 0.02532015 0.00000000 0.02532015 0.00000000 0.02532015 0.00000000 0.02953977 0.00000000 0.02532015 0.00000000 0.02532015 0.00000000 0.02532015 0.00000000 0.02953977 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.02953977 -0.00000000 0.02532015 0.00000000 0.02532015 -0.00000000 0.02532015 -0.00000000 0.02953977 0.00000000 0.02532015 -0.00000000 0.02532015 -0.00000000 0.02532015 0.00000000 0.02953977 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.02953977 0.00000000 0.02532015 0.00000000 -0.02532015 0.00000000 0.02532015 0.00000000 0.02953977 0.00000000 -0.02532015 0.00000000 -0.02532015 0.00000000 -0.02532015 0.00000000 0.02953977 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.02953977 0.00000000 -0.02532015 -0.00000000 -0.02532015 0.00000000 -0.02532015 -0.00000000 0.02953977 -0.00000000 0.02532015 0.00000000 -0.02532015 0.00000000 0.02532015 0.00000000 0.02953977 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.02953977 -0.00000000 0.02532015 -0.00000000 -0.02532015 0.00000000 0.02532015 0.00000000 0.02953977 0.00000000 -0.02532015 -0.00000000 -0.02532015 -0.00000000 -0.02532015 -0.00000000 0.02953977 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.70000644000175000017500000000214112341332531022610 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.05706796 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.20126141 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05706796 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.20126141 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05706796 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05706796 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.05706796 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05706796 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20126141 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.40000644000175000017500000000414612341332531022611 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.00003758 0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00056679 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00003758 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.00003758 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00056679 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00003758 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.00056679 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00003758 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00003758 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.00003758 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00003758 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00056679 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.00003758 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00003758 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00056679 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.00056679 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00003758 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00003758 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.59.30000644000175000017500000000267012341332531022620 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.06988877 0.00000000 -0.04940954 0.00000000 0.04940954 0.00000000 -0.04940954 0.00000000 0.06988877 0.00000000 -0.04940954 0.00000000 0.04940954 0.00000000 -0.04940954 0.00000000 0.06988877 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.06988877 0.00000000 0.04940954 0.00000000 0.04940954 0.00000000 0.04940954 0.00000000 0.06988877 0.00000000 0.04940954 0.00000000 0.04940954 0.00000000 0.04940954 0.00000000 0.06988877 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.06988877 0.00000000 -0.04940954 0.00000000 -0.04940954 0.00000000 -0.04940954 0.00000000 0.06988877 0.00000000 0.04940954 0.00000000 -0.04940954 0.00000000 0.04940954 0.00000000 0.06988877 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.06988877 0.00000000 0.04940954 0.00000000 -0.04940954 0.00000000 0.04940954 0.00000000 0.06988877 0.00000000 -0.04940954 0.00000000 -0.04940954 0.00000000 -0.04940954 0.00000000 0.06988877 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.70000644000175000017500000000525512341332531024352 0ustar mbamba 0.000000 -1.000000 0.000000 10 3 0.338363E-05 0.338363E-05 0.923372E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0244 gamma= 1.14 GHz lambda( 2)= 0.0244 gamma= 1.14 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.1845 gamma= 12.14 GHz lambda( 2)= 0.1845 gamma= 12.14 GHz lambda( 3)= 0.0892 gamma= 16.01 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.1733 gamma= 12.87 GHz lambda( 2)= 0.1732 gamma= 12.86 GHz lambda( 3)= 0.1830 gamma= 37.08 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.1526 gamma= 12.00 GHz lambda( 2)= 0.1523 gamma= 11.98 GHz lambda( 3)= 0.1970 gamma= 42.29 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.1403 gamma= 11.43 GHz lambda( 2)= 0.1398 gamma= 11.39 GHz lambda( 3)= 0.1810 gamma= 40.25 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.1319 gamma= 11.05 GHz lambda( 2)= 0.1313 gamma= 11.00 GHz lambda( 3)= 0.1623 gamma= 37.10 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.1254 gamma= 10.77 GHz lambda( 2)= 0.1248 gamma= 10.71 GHz lambda( 3)= 0.1494 gamma= 35.01 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.1205 gamma= 10.57 GHz lambda( 2)= 0.1198 gamma= 10.51 GHz lambda( 3)= 0.1427 gamma= 34.16 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.1170 gamma= 10.44 GHz lambda( 2)= 0.1162 gamma= 10.38 GHz lambda( 3)= 0.1400 gamma= 34.10 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.1146 gamma= 10.38 GHz lambda( 2)= 0.1138 gamma= 10.30 GHz lambda( 3)= 0.1392 gamma= 34.40 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.670000644000175000017500000004546512341332531023257 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 4 4 4 1 1 1 1 1 1 1 7.12833934375E-02 2 1 1 -1.17136903125E-02 3 1 1 3.21272187500E-04 4 1 1 -1.17136903125E-02 1 2 1 8.20037781250E-03 2 2 1 -7.36539687500E-04 3 2 1 -1.17312156250E-03 4 2 1 -1.17136903125E-02 1 3 1 -3.48675031250E-03 2 3 1 -7.36539687500E-04 3 3 1 3.21272187500E-04 4 3 1 -7.36539687500E-04 1 4 1 8.20037781250E-03 2 4 1 -1.17136903125E-02 3 4 1 -1.17312156250E-03 4 4 1 -7.36539687500E-04 1 1 2 -1.17136903125E-02 2 1 2 -1.17312156250E-03 3 1 2 -7.36539687500E-04 4 1 2 8.20037781250E-03 1 2 2 -7.36539687500E-04 2 2 2 5.81438531250E-03 3 2 2 -7.36539687500E-04 4 2 2 6.14849062500E-04 1 3 2 -7.36539687500E-04 2 3 2 -1.17312156250E-03 3 3 2 2.85169468750E-03 4 3 2 -1.75100218750E-03 1 4 2 -1.17136903125E-02 2 4 2 -6.32747593750E-03 3 4 2 2.85169468750E-03 4 4 2 6.14849062500E-04 1 1 3 3.21272187500E-04 2 1 3 -7.36539687500E-04 3 1 3 -3.48675031250E-03 4 1 3 -7.36539687500E-04 1 2 3 -1.17312156250E-03 2 2 3 -7.36539687500E-04 3 2 3 -1.75100218750E-03 4 2 3 2.85169468750E-03 1 3 3 3.21272187500E-04 2 3 3 2.85169468750E-03 3 3 3 4.94973437500E-04 4 3 3 2.85169468750E-03 1 4 3 -1.17312156250E-03 2 4 3 2.85169468750E-03 3 4 3 -1.75100218750E-03 4 4 3 -7.36539687500E-04 1 1 4 -1.17136903125E-02 2 1 4 8.20037781250E-03 3 1 4 -7.36539687500E-04 4 1 4 -1.17312156250E-03 1 2 4 -1.17136903125E-02 2 2 4 6.14849062500E-04 3 2 4 2.85169468750E-03 4 2 4 -6.32747593750E-03 1 3 4 -7.36539687500E-04 2 3 4 -1.75100218750E-03 3 3 4 2.85169468750E-03 4 3 4 -1.17312156250E-03 1 4 4 -7.36539687500E-04 2 4 4 6.14849062500E-04 3 4 4 -7.36539687500E-04 4 4 4 5.81438531250E-03 1 2 1 1 1 1 1 -1.51788304148E-18 2 1 1 1.08420217249E-19 3 1 1 2.16840434497E-19 4 1 1 1.08420217249E-19 1 2 1 1.08420217249E-19 2 2 1 3.04674687500E-03 3 2 1 -2.74472500000E-04 4 2 1 -1.67156443750E-02 1 3 1 4.33680868994E-19 2 3 1 -2.74472500000E-04 3 3 1 3.62361750000E-03 4 3 1 -2.74472500000E-04 1 4 1 1.08420217249E-19 2 4 1 -1.67156443750E-02 3 4 1 -2.74472500000E-04 4 4 1 3.04674687500E-03 1 1 2 1.67156443750E-02 2 1 2 2.74472500000E-04 3 1 2 -3.04674687500E-03 4 1 2 1.08420217249E-19 1 2 2 2.74472500000E-04 2 2 2 0.00000000000E+00 3 2 2 -2.74472500000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.04674687500E-03 2 3 2 -2.74472500000E-04 3 3 2 7.93666875000E-04 4 3 2 -1.08420217249E-19 1 4 2 1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.62361750000E-03 2 1 3 2.74472500000E-04 3 1 3 2.16840434497E-19 4 1 3 2.74472500000E-04 1 2 3 2.74472500000E-04 2 2 3 3.04674687500E-03 3 2 3 0.00000000000E+00 4 2 3 -7.93666875000E-04 1 3 3 4.33680868994E-19 2 3 3 -1.08420217249E-19 3 3 3 0.00000000000E+00 4 3 3 -1.08420217249E-19 1 4 3 2.74472500000E-04 2 4 3 -7.93666875000E-04 3 4 3 0.00000000000E+00 4 4 3 3.04674687500E-03 1 1 4 1.67156443750E-02 2 1 4 1.08420217249E-19 3 1 4 -3.04674687500E-03 4 1 4 2.74472500000E-04 1 2 4 1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.04674687500E-03 2 3 4 -1.08420217249E-19 3 3 4 7.93666875000E-04 4 3 4 -2.74472500000E-04 1 4 4 2.74472500000E-04 2 4 4 0.00000000000E+00 3 4 4 -2.74472500000E-04 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 1.08420217249E-18 2 1 1 1.67156443750E-02 3 1 1 -3.62361750000E-03 4 1 1 1.67156443750E-02 1 2 1 -1.08420217249E-19 2 2 1 2.74472500000E-04 3 2 1 2.74472500000E-04 4 2 1 -1.08420217249E-19 1 3 1 -4.33680868994E-19 2 3 1 -3.04674687500E-03 3 3 1 -1.08420217249E-19 4 3 1 -3.04674687500E-03 1 4 1 -1.08420217249E-19 2 4 1 -1.08420217249E-19 3 4 1 2.74472500000E-04 4 4 1 2.74472500000E-04 1 1 2 -1.08420217249E-19 2 1 2 2.74472500000E-04 3 1 2 2.74472500000E-04 4 1 2 1.08420217249E-19 1 2 2 3.04674687500E-03 2 2 2 0.00000000000E+00 3 2 2 3.04674687500E-03 4 2 2 0.00000000000E+00 1 3 2 -2.74472500000E-04 2 3 2 -2.74472500000E-04 3 3 2 0.00000000000E+00 4 3 2 1.08420217249E-19 1 4 2 -1.67156443750E-02 2 4 2 0.00000000000E+00 3 4 2 -7.93666875000E-04 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 -3.04674687500E-03 3 1 3 -2.16840434497E-19 4 1 3 -3.04674687500E-03 1 2 3 -2.74472500000E-04 2 2 3 -2.74472500000E-04 3 2 3 0.00000000000E+00 4 2 3 1.08420217249E-19 1 3 3 3.62361750000E-03 2 3 3 7.93666875000E-04 3 3 3 1.08420217249E-19 4 3 3 7.93666875000E-04 1 4 3 -2.74472500000E-04 2 4 3 1.08420217249E-19 3 4 3 0.00000000000E+00 4 4 3 -2.74472500000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.08420217249E-19 3 1 4 2.74472500000E-04 4 1 4 2.74472500000E-04 1 2 4 -1.67156443750E-02 2 2 4 0.00000000000E+00 3 2 4 -7.93666875000E-04 4 2 4 0.00000000000E+00 1 3 4 -2.74472500000E-04 2 3 4 1.08420217249E-19 3 3 4 0.00000000000E+00 4 3 4 -2.74472500000E-04 1 4 4 3.04674687500E-03 2 4 4 0.00000000000E+00 3 4 4 3.04674687500E-03 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 -1.51788304148E-18 2 1 1 1.08420217249E-19 3 1 1 2.16840434497E-19 4 1 1 1.08420217249E-19 1 2 1 1.08420217249E-19 2 2 1 3.04674687500E-03 3 2 1 -2.74472500000E-04 4 2 1 -1.67156443750E-02 1 3 1 4.33680868994E-19 2 3 1 -2.74472500000E-04 3 3 1 3.62361750000E-03 4 3 1 -2.74472500000E-04 1 4 1 1.08420217249E-19 2 4 1 -1.67156443750E-02 3 4 1 -2.74472500000E-04 4 4 1 3.04674687500E-03 1 1 2 1.67156443750E-02 2 1 2 2.74472500000E-04 3 1 2 -3.04674687500E-03 4 1 2 1.08420217249E-19 1 2 2 2.74472500000E-04 2 2 2 0.00000000000E+00 3 2 2 -2.74472500000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.04674687500E-03 2 3 2 -2.74472500000E-04 3 3 2 7.93666875000E-04 4 3 2 -1.08420217249E-19 1 4 2 1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.62361750000E-03 2 1 3 2.74472500000E-04 3 1 3 2.16840434497E-19 4 1 3 2.74472500000E-04 1 2 3 2.74472500000E-04 2 2 3 3.04674687500E-03 3 2 3 0.00000000000E+00 4 2 3 -7.93666875000E-04 1 3 3 4.33680868994E-19 2 3 3 -1.08420217249E-19 3 3 3 0.00000000000E+00 4 3 3 -1.08420217249E-19 1 4 3 2.74472500000E-04 2 4 3 -7.93666875000E-04 3 4 3 0.00000000000E+00 4 4 3 3.04674687500E-03 1 1 4 1.67156443750E-02 2 1 4 1.08420217249E-19 3 1 4 -3.04674687500E-03 4 1 4 2.74472500000E-04 1 2 4 1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.04674687500E-03 2 3 4 -1.08420217249E-19 3 3 4 7.93666875000E-04 4 3 4 -2.74472500000E-04 1 4 4 2.74472500000E-04 2 4 4 0.00000000000E+00 3 4 4 -2.74472500000E-04 4 4 4 0.00000000000E+00 2 2 1 1 1 1 1 7.12833934375E-02 2 1 1 8.20037781250E-03 3 1 1 -3.48675031250E-03 4 1 1 8.20037781250E-03 1 2 1 -1.17136903125E-02 2 2 1 -7.36539687500E-04 3 2 1 -7.36539687500E-04 4 2 1 -1.17136903125E-02 1 3 1 3.21272187500E-04 2 3 1 -1.17312156250E-03 3 3 1 3.21272187500E-04 4 3 1 -1.17312156250E-03 1 4 1 -1.17136903125E-02 2 4 1 -1.17136903125E-02 3 4 1 -7.36539687500E-04 4 4 1 -7.36539687500E-04 1 1 2 -1.17136903125E-02 2 1 2 -7.36539687500E-04 3 1 2 -7.36539687500E-04 4 1 2 -1.17136903125E-02 1 2 2 -1.17312156250E-03 2 2 2 5.81438531250E-03 3 2 2 -1.17312156250E-03 4 2 2 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2 3 1 1 1 1 1 1.08420217249E-18 2 1 1 1.08420217249E-19 3 1 1 -2.16840434497E-19 4 1 1 1.08420217249E-19 1 2 1 -1.67156443750E-02 2 2 1 -2.74472500000E-04 3 2 1 3.04674687500E-03 4 2 1 -1.08420217249E-19 1 3 1 3.62361750000E-03 2 3 1 -2.74472500000E-04 3 3 1 -1.08420217249E-19 4 3 1 -2.74472500000E-04 1 4 1 -1.67156443750E-02 2 4 1 -1.08420217249E-19 3 4 1 3.04674687500E-03 4 4 1 -2.74472500000E-04 1 1 2 -1.08420217249E-19 2 1 2 -3.04674687500E-03 3 1 2 2.74472500000E-04 4 1 2 1.67156443750E-02 1 2 2 -2.74472500000E-04 2 2 2 0.00000000000E+00 3 2 2 2.74472500000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.74472500000E-04 2 3 2 -3.04674687500E-03 3 3 2 0.00000000000E+00 4 3 2 7.93666875000E-04 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 2.74472500000E-04 3 1 3 -3.62361750000E-03 4 1 3 2.74472500000E-04 1 2 3 3.04674687500E-03 2 2 3 2.74472500000E-04 3 2 3 -7.93666875000E-04 4 2 3 1.08420217249E-19 1 3 3 -4.33680868994E-19 2 3 3 1.08420217249E-19 3 3 3 1.08420217249E-19 4 3 3 1.08420217249E-19 1 4 3 3.04674687500E-03 2 4 3 1.08420217249E-19 3 4 3 -7.93666875000E-04 4 4 3 2.74472500000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.67156443750E-02 3 1 4 2.74472500000E-04 4 1 4 -3.04674687500E-03 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -2.74472500000E-04 2 3 4 7.93666875000E-04 3 3 4 0.00000000000E+00 4 3 4 -3.04674687500E-03 1 4 4 -2.74472500000E-04 2 4 4 0.00000000000E+00 3 4 4 2.74472500000E-04 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 1.08420217249E-18 2 1 1 1.67156443750E-02 3 1 1 -3.62361750000E-03 4 1 1 1.67156443750E-02 1 2 1 -1.08420217249E-19 2 2 1 2.74472500000E-04 3 2 1 2.74472500000E-04 4 2 1 -1.08420217249E-19 1 3 1 -4.33680868994E-19 2 3 1 -3.04674687500E-03 3 3 1 -1.08420217249E-19 4 3 1 -3.04674687500E-03 1 4 1 -1.08420217249E-19 2 4 1 -1.08420217249E-19 3 4 1 2.74472500000E-04 4 4 1 2.74472500000E-04 1 1 2 -1.08420217249E-19 2 1 2 2.74472500000E-04 3 1 2 2.74472500000E-04 4 1 2 1.08420217249E-19 1 2 2 3.04674687500E-03 2 2 2 0.00000000000E+00 3 2 2 3.04674687500E-03 4 2 2 0.00000000000E+00 1 3 2 -2.74472500000E-04 2 3 2 -2.74472500000E-04 3 3 2 0.00000000000E+00 4 3 2 1.08420217249E-19 1 4 2 -1.67156443750E-02 2 4 2 0.00000000000E+00 3 4 2 -7.93666875000E-04 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 -3.04674687500E-03 3 1 3 -2.16840434497E-19 4 1 3 -3.04674687500E-03 1 2 3 -2.74472500000E-04 2 2 3 -2.74472500000E-04 3 2 3 0.00000000000E+00 4 2 3 1.08420217249E-19 1 3 3 3.62361750000E-03 2 3 3 7.93666875000E-04 3 3 3 1.08420217249E-19 4 3 3 7.93666875000E-04 1 4 3 -2.74472500000E-04 2 4 3 1.08420217249E-19 3 4 3 0.00000000000E+00 4 4 3 -2.74472500000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.08420217249E-19 3 1 4 2.74472500000E-04 4 1 4 2.74472500000E-04 1 2 4 -1.67156443750E-02 2 2 4 0.00000000000E+00 3 2 4 -7.93666875000E-04 4 2 4 0.00000000000E+00 1 3 4 -2.74472500000E-04 2 3 4 1.08420217249E-19 3 3 4 0.00000000000E+00 4 3 4 -2.74472500000E-04 1 4 4 3.04674687500E-03 2 4 4 0.00000000000E+00 3 4 4 3.04674687500E-03 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 1.08420217249E-18 2 1 1 1.08420217249E-19 3 1 1 -2.16840434497E-19 4 1 1 1.08420217249E-19 1 2 1 -1.67156443750E-02 2 2 1 -2.74472500000E-04 3 2 1 3.04674687500E-03 4 2 1 -1.08420217249E-19 1 3 1 3.62361750000E-03 2 3 1 -2.74472500000E-04 3 3 1 -1.08420217249E-19 4 3 1 -2.74472500000E-04 1 4 1 -1.67156443750E-02 2 4 1 -1.08420217249E-19 3 4 1 3.04674687500E-03 4 4 1 -2.74472500000E-04 1 1 2 -1.08420217249E-19 2 1 2 -3.04674687500E-03 3 1 2 2.74472500000E-04 4 1 2 1.67156443750E-02 1 2 2 -2.74472500000E-04 2 2 2 0.00000000000E+00 3 2 2 2.74472500000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.74472500000E-04 2 3 2 -3.04674687500E-03 3 3 2 0.00000000000E+00 4 3 2 7.93666875000E-04 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -4.33680868994E-19 2 1 3 2.74472500000E-04 3 1 3 -3.62361750000E-03 4 1 3 2.74472500000E-04 1 2 3 3.04674687500E-03 2 2 3 2.74472500000E-04 3 2 3 -7.93666875000E-04 4 2 3 1.08420217249E-19 1 3 3 -4.33680868994E-19 2 3 3 1.08420217249E-19 3 3 3 1.08420217249E-19 4 3 3 1.08420217249E-19 1 4 3 3.04674687500E-03 2 4 3 1.08420217249E-19 3 4 3 -7.93666875000E-04 4 4 3 2.74472500000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.67156443750E-02 3 1 4 2.74472500000E-04 4 1 4 -3.04674687500E-03 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -2.74472500000E-04 2 3 4 7.93666875000E-04 3 3 4 0.00000000000E+00 4 3 4 -3.04674687500E-03 1 4 4 -2.74472500000E-04 2 4 4 0.00000000000E+00 3 4 4 2.74472500000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.12833934375E-02 2 1 1 -1.17136903125E-02 3 1 1 3.21272187500E-04 4 1 1 -1.17136903125E-02 1 2 1 -1.17136903125E-02 2 2 1 -1.17312156250E-03 3 2 1 -7.36539687500E-04 4 2 1 8.20037781250E-03 1 3 1 3.21272187500E-04 2 3 1 -7.36539687500E-04 3 3 1 -3.48675031250E-03 4 3 1 -7.36539687500E-04 1 4 1 -1.17136903125E-02 2 4 1 8.20037781250E-03 3 4 1 -7.36539687500E-04 4 4 1 -1.17312156250E-03 1 1 2 8.20037781250E-03 2 1 2 -7.36539687500E-04 3 1 2 -1.17312156250E-03 4 1 2 -1.17136903125E-02 1 2 2 -7.36539687500E-04 2 2 2 5.81438531250E-03 3 2 2 -7.36539687500E-04 4 2 2 6.14849062500E-04 1 3 2 -1.17312156250E-03 2 3 2 -7.36539687500E-04 3 3 2 -1.75100218750E-03 4 3 2 2.85169468750E-03 1 4 2 -1.17136903125E-02 2 4 2 6.14849062500E-04 3 4 2 2.85169468750E-03 4 4 2 -6.32747593750E-03 1 1 3 -3.48675031250E-03 2 1 3 -7.36539687500E-04 3 1 3 3.21272187500E-04 4 1 3 -7.36539687500E-04 1 2 3 -7.36539687500E-04 2 2 3 -1.17312156250E-03 3 2 3 2.85169468750E-03 4 2 3 -1.75100218750E-03 1 3 3 3.21272187500E-04 2 3 3 2.85169468750E-03 3 3 3 4.94973437500E-04 4 3 3 2.85169468750E-03 1 4 3 -7.36539687500E-04 2 4 3 -1.75100218750E-03 3 4 3 2.85169468750E-03 4 4 3 -1.17312156250E-03 1 1 4 8.20037781250E-03 2 1 4 -1.17136903125E-02 3 1 4 -1.17312156250E-03 4 1 4 -7.36539687500E-04 1 2 4 -1.17136903125E-02 2 2 4 -6.32747593750E-03 3 2 4 2.85169468750E-03 4 2 4 6.14849062500E-04 1 3 4 -1.17312156250E-03 2 3 4 2.85169468750E-03 3 3 4 -1.75100218750E-03 4 3 4 -7.36539687500E-04 1 4 4 -7.36539687500E-04 2 4 4 6.14849062500E-04 3 4 4 -7.36539687500E-04 4 4 4 5.81438531250E-03 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.10000644000175000017500000000066312341332531022610 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00000614 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000614 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000614 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.80000644000175000017500000000414612341332531022620 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03159956 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.06940572 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.06940572 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.06940572 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.06940572 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.03159956 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.06940572 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.06940572 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.03159956 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03159956 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.06940572 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.06940572 -0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.06940572 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.03159956 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.06940572 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.06940572 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.03159956 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.06940572 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.20000644000175000017500000000542412341332531022610 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.02785621 0.00000000 -0.02568373 0.00000000 0.02568373 0.00000000 -0.02568373 0.00000000 0.02785621 -0.00000000 -0.02568373 -0.00000000 0.02568373 0.00000000 -0.02568373 -0.00000000 0.02785621 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.02785621 -0.00000000 -0.02568373 -0.00000000 -0.02568373 -0.00000000 -0.02568373 -0.00000000 0.02785621 -0.00000000 0.02568373 0.00000000 -0.02568373 -0.00000000 0.02568373 0.00000000 0.02785621 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.02785621 -0.00000000 -0.02568373 -0.00000000 0.02568373 0.00000000 -0.02568373 0.00000000 0.02785621 0.00000000 -0.02568373 -0.00000000 0.02568373 0.00000000 -0.02568373 -0.00000000 0.02785621 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.02785621 0.00000000 0.02568373 0.00000000 0.02568373 0.00000000 0.02568373 0.00000000 0.02785621 -0.00000000 0.02568373 -0.00000000 0.02568373 0.00000000 0.02568373 0.00000000 0.02785621 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.02785621 0.00000000 0.02568373 0.00000000 0.02568373 0.00000000 0.02568373 0.00000000 0.02785621 0.00000000 0.02568373 -0.00000000 0.02568373 0.00000000 0.02568373 0.00000000 0.02785621 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.02785621 0.00000000 0.02568373 0.00000000 -0.02568373 -0.00000000 0.02568373 0.00000000 0.02785621 0.00000000 -0.02568373 -0.00000000 -0.02568373 0.00000000 -0.02568373 -0.00000000 0.02785621 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.02785621 0.00000000 -0.02568373 0.00000000 -0.02568373 0.00000000 -0.02568373 -0.00000000 0.02785621 -0.00000000 0.02568373 -0.00000000 -0.02568373 0.00000000 0.02568373 0.00000000 0.02785621 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.02785621 -0.00000000 0.02568373 0.00000000 -0.02568373 0.00000000 0.02568373 0.00000000 0.02785621 0.00000000 -0.02568373 -0.00000000 -0.02568373 0.00000000 -0.02568373 -0.00000000 0.02785621 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.40000644000175000017500000000414612341332531022614 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.01981360 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.05281229 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.01981360 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.01981360 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.05281229 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.01981360 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.05281229 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.01981360 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.01981360 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.01981360 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.01981360 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.05281229 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.01981360 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.01981360 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05281229 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.05281229 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.01981360 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.01981360 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.30000644000175000017500000000267012341332531022612 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.03702850 0.00000000 -0.02485256 0.00000000 0.02485256 0.00000000 -0.02485256 0.00000000 0.03702850 0.00000000 -0.02485256 0.00000000 0.02485256 0.00000000 -0.02485256 0.00000000 0.03702850 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.03702850 0.00000000 0.02485256 0.00000000 0.02485256 0.00000000 0.02485256 0.00000000 0.03702850 0.00000000 0.02485256 0.00000000 0.02485256 0.00000000 0.02485256 0.00000000 0.03702850 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.03702850 0.00000000 -0.02485256 0.00000000 -0.02485256 0.00000000 -0.02485256 0.00000000 0.03702850 0.00000000 0.02485256 0.00000000 -0.02485256 0.00000000 0.02485256 0.00000000 0.03702850 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.03702850 0.00000000 0.02485256 0.00000000 -0.02485256 0.00000000 0.02485256 0.00000000 0.03702850 0.00000000 -0.02485256 0.00000000 -0.02485256 0.00000000 -0.02485256 0.00000000 0.03702850 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.50000644000175000017500000002020412341332531022603 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.00130864 0.00000000 -0.00112859 0.00000000 -0.00019994 0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 -0.00112859 -0.00000000 -0.00019994 0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.00130864 0.00000000 -0.00112859 0.00000000 0.00019994 -0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 0.00112859 0.00000000 0.00019994 -0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.00130864 0.00000000 0.00112859 -0.00000000 -0.00019994 0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 0.00112859 0.00000000 -0.00019994 0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.00130864 0.00000000 0.00112859 -0.00000000 0.00019994 -0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 -0.00112859 -0.00000000 0.00019994 -0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.00130864 0.00000000 -0.00112859 0.00000000 -0.00019994 0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 -0.00112859 -0.00000000 -0.00019994 0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.01779661 -0.00000000 -0.00112859 -0.00000000 0.00112859 0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 0.00019994 -0.00000000 0.00112859 -0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.00130864 0.00000000 0.00019994 -0.00000000 0.00112859 -0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 -0.00112859 0.00000000 0.00112859 0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.00130864 0.00000000 0.00112859 -0.00000000 -0.00019994 0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 0.00112859 0.00000000 -0.00019994 0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.00130864 0.00000000 -0.00112859 0.00000000 0.00019994 -0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 0.00112859 0.00000000 0.00019994 -0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.00130864 0.00000000 0.00112859 -0.00000000 0.00019994 -0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 -0.00112859 -0.00000000 0.00019994 -0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.00130864 0.00000000 0.00019994 -0.00000000 -0.00112859 0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 0.00112859 -0.00000000 -0.00112859 -0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.01779661 -0.00000000 -0.00112859 -0.00000000 -0.00112859 -0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 -0.00019994 0.00000000 -0.00112859 0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.01779661 -0.00000000 0.00112859 0.00000000 -0.00112859 -0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 0.00019994 -0.00000000 -0.00112859 0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.01779661 -0.00000000 0.00112859 0.00000000 0.00112859 0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 -0.00019994 0.00000000 0.00112859 -0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.00130864 0.00000000 -0.00019994 0.00000000 -0.00112859 0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 -0.00112859 0.00000000 -0.00112859 -0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.00130864 0.00000000 0.00019994 -0.00000000 0.00112859 -0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 -0.00112859 0.00000000 0.00112859 0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.00130864 0.00000000 -0.00019994 0.00000000 0.00112859 -0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 0.00112859 -0.00000000 0.00112859 0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.01779661 -0.00000000 -0.00112859 -0.00000000 0.00112859 0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 0.00019994 -0.00000000 0.00112859 -0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.00130864 0.00000000 -0.00019994 0.00000000 -0.00112859 0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 -0.00112859 0.00000000 -0.00112859 -0.00000000 -0.00112859 -0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.01779661 -0.00000000 0.00112859 0.00000000 0.00112859 0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 -0.00019994 0.00000000 0.00112859 -0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.01779661 -0.00000000 0.00112859 0.00000000 -0.00112859 -0.00000000 0.00112859 -0.00000000 0.00130864 0.00000000 0.00019994 -0.00000000 -0.00112859 0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.00130864 0.00000000 -0.00019994 0.00000000 0.00112859 -0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 0.00112859 -0.00000000 0.00112859 0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.01779661 -0.00000000 -0.00112859 -0.00000000 -0.00112859 -0.00000000 -0.00112859 0.00000000 0.00130864 0.00000000 -0.00019994 0.00000000 -0.00112859 0.00000000 -0.00019994 0.00000000 0.00130864 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.00130864 0.00000000 0.00019994 -0.00000000 -0.00112859 0.00000000 0.00019994 -0.00000000 0.00130864 0.00000000 0.00112859 -0.00000000 -0.00112859 -0.00000000 0.00112859 0.00000000 0.01779661 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.40000644000175000017500000000414612341332531022616 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 6 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.02292233 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.08728758 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.02292233 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.02292233 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.08728758 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 0.02292233 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.08728758 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02292233 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02292233 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.02292233 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02292233 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.08728758 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.02292233 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.02292233 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.08728758 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.08728758 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.02292233 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.02292233 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.30000644000175000017500000000267012341332531022616 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.06465674 0.00000000 -0.04566327 0.00000000 0.04566327 0.00000000 -0.04566327 0.00000000 0.06465674 0.00000000 -0.04566327 0.00000000 0.04566327 0.00000000 -0.04566327 0.00000000 0.06465674 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.06465674 0.00000000 0.04566327 0.00000000 0.04566327 0.00000000 0.04566327 0.00000000 0.06465674 0.00000000 0.04566327 0.00000000 0.04566327 0.00000000 0.04566327 0.00000000 0.06465674 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.06465674 0.00000000 -0.04566327 0.00000000 -0.04566327 0.00000000 -0.04566327 0.00000000 0.06465674 0.00000000 0.04566327 0.00000000 -0.04566327 0.00000000 0.04566327 0.00000000 0.06465674 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.06465674 0.00000000 0.04566327 0.00000000 -0.04566327 0.00000000 0.04566327 0.00000000 0.06465674 0.00000000 -0.04566327 0.00000000 -0.04566327 0.00000000 -0.04566327 0.00000000 0.06465674 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.60000644000175000017500000001016012341332531022611 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.10935866 0.00000000 0.00000000 0.00000000 0.10070031 0.00000000 -0.00000000 0.00000000 0.05786821 0.00000000 0.00000000 0.00000000 0.10070031 0.00000000 0.00000000 0.00000000 0.10935866 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.10935866 -0.00000000 -0.00000000 -0.00000000 -0.10070031 0.00000000 0.00000000 -0.00000000 0.05786821 -0.00000000 0.00000000 0.00000000 -0.10070031 0.00000000 -0.00000000 0.00000000 0.10935866 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.10935866 0.00000000 0.00000000 0.00000000 0.10070031 0.00000000 -0.00000000 0.00000000 0.05786821 0.00000000 0.00000000 0.00000000 0.10070031 0.00000000 0.00000000 0.00000000 0.10935866 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.10935866 -0.00000000 -0.00000000 -0.00000000 -0.10070031 0.00000000 0.00000000 -0.00000000 0.05786821 -0.00000000 0.00000000 0.00000000 -0.10070031 0.00000000 -0.00000000 0.00000000 0.10935866 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.05786821 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10935866 0.00000000 -0.10070031 0.00000000 0.00000000 0.00000000 -0.10070031 0.00000000 0.10935866 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.10935866 -0.00000000 -0.10070031 0.00000000 0.00000000 -0.00000000 -0.10070031 0.00000000 0.10935866 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.05786821 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.05786821 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.10935866 -0.00000000 0.10070031 -0.00000000 0.00000000 -0.00000000 0.10070031 -0.00000000 0.10935866 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.05786821 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.10935866 -0.00000000 0.10070031 -0.00000000 0.00000000 -0.00000000 0.10070031 -0.00000000 0.10935866 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.10935866 0.00000000 0.10070031 0.00000000 -0.00000000 0.00000000 0.10070031 0.00000000 0.10935866 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05786821 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.10935866 -0.00000000 -0.10070031 0.00000000 0.00000000 -0.00000000 -0.10070031 0.00000000 0.10935866 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.05786821 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.10935866 0.00000000 0.10070031 0.00000000 0.00000000 0.00000000 0.10070031 0.00000000 0.10935866 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05786821 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.05786821 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.10935866 0.00000000 -0.10070031 0.00000000 0.00000000 0.00000000 -0.10070031 0.00000000 0.10935866 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.30000644000175000017500000000267012341332531022610 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.07177827 0.00000000 -0.05078993 0.00000000 0.05078993 0.00000000 -0.05078993 0.00000000 0.07177827 0.00000000 -0.05078993 0.00000000 0.05078993 0.00000000 -0.05078993 0.00000000 0.07177827 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.07177827 0.00000000 0.05078993 0.00000000 0.05078993 0.00000000 0.05078993 0.00000000 0.07177827 0.00000000 0.05078993 0.00000000 0.05078993 0.00000000 0.05078993 0.00000000 0.07177827 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.07177827 0.00000000 -0.05078993 0.00000000 -0.05078993 0.00000000 -0.05078993 0.00000000 0.07177827 0.00000000 0.05078993 0.00000000 -0.05078993 0.00000000 0.05078993 0.00000000 0.07177827 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.07177827 0.00000000 0.05078993 0.00000000 -0.05078993 0.00000000 0.05078993 0.00000000 0.07177827 0.00000000 -0.05078993 0.00000000 -0.05078993 0.00000000 -0.05078993 0.00000000 0.07177827 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.54.30000644000175000017500000000267012341332531022613 0ustar mbamba 2.00000000000000004E-002 0.61182101241743836 2.2497551215412885 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.04864931 0.00000000 -0.03349216 0.00000000 0.03349216 0.00000000 -0.03349216 0.00000000 0.04864931 0.00000000 -0.03349216 0.00000000 0.03349216 0.00000000 -0.03349216 0.00000000 0.04864931 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.04864931 0.00000000 0.03349216 0.00000000 0.03349216 0.00000000 0.03349216 0.00000000 0.04864931 0.00000000 0.03349216 0.00000000 0.03349216 0.00000000 0.03349216 0.00000000 0.04864931 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.04864931 0.00000000 -0.03349216 0.00000000 -0.03349216 0.00000000 -0.03349216 0.00000000 0.04864931 0.00000000 0.03349216 0.00000000 -0.03349216 0.00000000 0.03349216 0.00000000 0.04864931 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.04864931 0.00000000 0.03349216 0.00000000 -0.03349216 0.00000000 0.03349216 0.00000000 0.04864931 0.00000000 -0.03349216 0.00000000 -0.03349216 0.00000000 -0.03349216 0.00000000 0.04864931 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.50000644000175000017500000002020412341332531022610 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.04804574 0.00000000 -0.03805244 0.00000000 0.02055339 0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 -0.03805244 -0.00000000 0.02055339 0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.04804574 0.00000000 -0.03805244 0.00000000 -0.02055339 -0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 0.03805244 0.00000000 -0.02055339 -0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.04804574 0.00000000 0.03805244 -0.00000000 0.02055339 0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 0.03805244 0.00000000 0.02055339 0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.04804574 0.00000000 0.03805244 -0.00000000 -0.02055339 -0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 -0.03805244 -0.00000000 -0.02055339 -0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.04804574 0.00000000 -0.03805244 0.00000000 0.02055339 0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 -0.03805244 -0.00000000 0.02055339 0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.15372927 -0.00000000 -0.03805244 -0.00000000 0.03805244 0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 -0.02055339 -0.00000000 0.03805244 -0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.04804574 0.00000000 -0.02055339 -0.00000000 0.03805244 -0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 -0.03805244 0.00000000 0.03805244 0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.04804574 0.00000000 0.03805244 -0.00000000 0.02055339 0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 0.03805244 0.00000000 0.02055339 0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.04804574 0.00000000 -0.03805244 0.00000000 -0.02055339 -0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 0.03805244 0.00000000 -0.02055339 -0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.04804574 0.00000000 0.03805244 -0.00000000 -0.02055339 -0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 -0.03805244 -0.00000000 -0.02055339 -0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.04804574 0.00000000 -0.02055339 -0.00000000 -0.03805244 0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 0.03805244 -0.00000000 -0.03805244 -0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.15372927 -0.00000000 -0.03805244 -0.00000000 -0.03805244 -0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 0.02055339 0.00000000 -0.03805244 0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.15372927 -0.00000000 0.03805244 0.00000000 -0.03805244 -0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 -0.02055339 -0.00000000 -0.03805244 0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.15372927 -0.00000000 0.03805244 0.00000000 0.03805244 0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 0.02055339 0.00000000 0.03805244 -0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.04804574 0.00000000 0.02055339 0.00000000 -0.03805244 0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 -0.03805244 0.00000000 -0.03805244 -0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.04804574 0.00000000 -0.02055339 -0.00000000 0.03805244 -0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 -0.03805244 0.00000000 0.03805244 0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.04804574 0.00000000 0.02055339 0.00000000 0.03805244 -0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 0.03805244 -0.00000000 0.03805244 0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.15372927 -0.00000000 -0.03805244 -0.00000000 0.03805244 0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 -0.02055339 -0.00000000 0.03805244 -0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.04804574 0.00000000 0.02055339 0.00000000 -0.03805244 0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 -0.03805244 0.00000000 -0.03805244 -0.00000000 -0.03805244 -0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.15372927 -0.00000000 0.03805244 0.00000000 0.03805244 0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 0.02055339 0.00000000 0.03805244 -0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.15372927 -0.00000000 0.03805244 0.00000000 -0.03805244 -0.00000000 0.03805244 -0.00000000 0.04804574 0.00000000 -0.02055339 -0.00000000 -0.03805244 0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.04804574 0.00000000 0.02055339 0.00000000 0.03805244 -0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 0.03805244 -0.00000000 0.03805244 0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.15372927 -0.00000000 -0.03805244 -0.00000000 -0.03805244 -0.00000000 -0.03805244 0.00000000 0.04804574 0.00000000 0.02055339 0.00000000 -0.03805244 0.00000000 0.02055339 0.00000000 0.04804574 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.04804574 0.00000000 -0.02055339 -0.00000000 -0.03805244 0.00000000 -0.02055339 -0.00000000 0.04804574 0.00000000 0.03805244 -0.00000000 -0.03805244 -0.00000000 0.03805244 0.00000000 0.15372927 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.50000644000175000017500000002020412341332531022607 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.04492466 -0.00000000 -0.03652350 -0.00000000 0.01830450 -0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 -0.03652350 0.00000000 0.01830450 -0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.04492466 -0.00000000 -0.03652350 -0.00000000 -0.01830450 0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 0.03652350 -0.00000000 -0.01830450 0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.04492466 -0.00000000 0.03652350 0.00000000 0.01830450 -0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 0.03652350 -0.00000000 0.01830450 -0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.04492466 -0.00000000 0.03652350 0.00000000 -0.01830450 0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 -0.03652350 0.00000000 -0.01830450 0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.04492466 -0.00000000 -0.03652350 -0.00000000 0.01830450 -0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 -0.03652350 0.00000000 0.01830450 -0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.16249659 0.00000000 -0.03652350 0.00000000 0.03652350 -0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 -0.01830450 0.00000000 0.03652350 0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.04492466 -0.00000000 -0.01830450 0.00000000 0.03652350 0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 -0.03652350 -0.00000000 0.03652350 -0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.04492466 -0.00000000 0.03652350 0.00000000 0.01830450 -0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 0.03652350 -0.00000000 0.01830450 -0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.04492466 -0.00000000 -0.03652350 -0.00000000 -0.01830450 0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 0.03652350 -0.00000000 -0.01830450 0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.04492466 -0.00000000 0.03652350 0.00000000 -0.01830450 0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 -0.03652350 0.00000000 -0.01830450 0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.04492466 -0.00000000 -0.01830450 0.00000000 -0.03652350 -0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 0.03652350 0.00000000 -0.03652350 0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.16249659 0.00000000 -0.03652350 0.00000000 -0.03652350 0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 0.01830450 -0.00000000 -0.03652350 -0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.16249659 0.00000000 0.03652350 -0.00000000 -0.03652350 0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 -0.01830450 0.00000000 -0.03652350 -0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.16249659 0.00000000 0.03652350 -0.00000000 0.03652350 -0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 0.01830450 -0.00000000 0.03652350 0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.04492466 -0.00000000 0.01830450 -0.00000000 -0.03652350 -0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 -0.03652350 -0.00000000 -0.03652350 0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.04492466 -0.00000000 -0.01830450 0.00000000 0.03652350 0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 -0.03652350 -0.00000000 0.03652350 -0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.04492466 -0.00000000 0.01830450 -0.00000000 0.03652350 0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 0.03652350 0.00000000 0.03652350 -0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.16249659 0.00000000 -0.03652350 0.00000000 0.03652350 -0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 -0.01830450 0.00000000 0.03652350 0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.04492466 -0.00000000 0.01830450 -0.00000000 -0.03652350 -0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 -0.03652350 -0.00000000 -0.03652350 0.00000000 -0.03652350 0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.16249659 0.00000000 0.03652350 -0.00000000 0.03652350 -0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 0.01830450 -0.00000000 0.03652350 0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.16249659 0.00000000 0.03652350 -0.00000000 -0.03652350 0.00000000 0.03652350 0.00000000 0.04492466 -0.00000000 -0.01830450 0.00000000 -0.03652350 -0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.04492466 -0.00000000 0.01830450 -0.00000000 0.03652350 0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 0.03652350 0.00000000 0.03652350 -0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.16249659 0.00000000 -0.03652350 0.00000000 -0.03652350 0.00000000 -0.03652350 -0.00000000 0.04492466 -0.00000000 0.01830450 -0.00000000 -0.03652350 -0.00000000 0.01830450 -0.00000000 0.04492466 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.04492466 -0.00000000 -0.01830450 0.00000000 -0.03652350 -0.00000000 -0.01830450 0.00000000 0.04492466 -0.00000000 0.03652350 0.00000000 -0.03652350 0.00000000 0.03652350 -0.00000000 0.16249659 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.690000644000175000017500000004546512341332531023261 0ustar mbamba 4.49999999999999983E-002 0.60969619152044796 2.5529695793621761 4 4 4 1 1 1 1 1 1 1 7.51176007812E-02 2 1 1 -1.16233464062E-02 3 1 1 -5.33263593750E-04 4 1 1 -1.16233464062E-02 1 2 1 8.47654515625E-03 2 2 1 -2.76363906250E-04 3 2 1 -1.79229421875E-03 4 2 1 -1.16233464062E-02 1 3 1 -2.91309671875E-03 2 3 1 -2.76363906250E-04 3 3 1 -5.33263593750E-04 4 3 1 -2.76363906250E-04 1 4 1 8.47654515625E-03 2 4 1 -1.16233464062E-02 3 4 1 -1.79229421875E-03 4 4 1 -2.76363906250E-04 1 1 2 -1.16233464062E-02 2 1 2 -1.79229421875E-03 3 1 2 -2.76363906250E-04 4 1 2 8.47654515625E-03 1 2 2 -2.76363906250E-04 2 2 2 3.18971828125E-03 3 2 2 -2.76363906250E-04 4 2 2 6.33593906250E-04 1 3 2 -2.76363906250E-04 2 3 2 -1.79229421875E-03 3 3 2 2.18210734375E-03 4 3 2 -7.96191093750E-04 1 4 2 -1.16233464062E-02 2 4 2 -5.44875046875E-03 3 4 2 2.18210734375E-03 4 4 2 6.33593906250E-04 1 1 3 -5.33263593750E-04 2 1 3 -2.76363906250E-04 3 1 3 -2.91309671875E-03 4 1 3 -2.76363906250E-04 1 2 3 -1.79229421875E-03 2 2 3 -2.76363906250E-04 3 2 3 -7.96191093750E-04 4 2 3 2.18210734375E-03 1 3 3 -5.33263593750E-04 2 3 3 2.18210734375E-03 3 3 3 7.46728281250E-04 4 3 3 2.18210734375E-03 1 4 3 -1.79229421875E-03 2 4 3 2.18210734375E-03 3 4 3 -7.96191093750E-04 4 4 3 -2.76363906250E-04 1 1 4 -1.16233464062E-02 2 1 4 8.47654515625E-03 3 1 4 -2.76363906250E-04 4 1 4 -1.79229421875E-03 1 2 4 -1.16233464062E-02 2 2 4 6.33593906250E-04 3 2 4 2.18210734375E-03 4 2 4 -5.44875046875E-03 1 3 4 -2.76363906250E-04 2 3 4 -7.96191093750E-04 3 3 4 2.18210734375E-03 4 3 4 -1.79229421875E-03 1 4 4 -2.76363906250E-04 2 4 4 6.33593906250E-04 3 4 4 -2.76363906250E-04 4 4 4 3.18971828125E-03 1 2 1 1 1 1 1 4.33680868994E-19 2 1 1 -2.16840434497E-19 3 1 1 0.00000000000E+00 4 1 1 -2.16840434497E-19 1 2 1 0.00000000000E+00 2 2 1 2.53362812500E-03 3 2 1 -3.47035625000E-04 4 2 1 -1.73137512500E-02 1 3 1 0.00000000000E+00 2 3 1 -3.47035625000E-04 3 3 1 3.22787875000E-03 4 3 1 -3.47035625000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.73137512500E-02 3 4 1 -3.47035625000E-04 4 4 1 2.53362812500E-03 1 1 2 1.73137512500E-02 2 1 2 3.47035625000E-04 3 1 2 -2.53362812500E-03 4 1 2 -2.16840434497E-19 1 2 2 3.47035625000E-04 2 2 2 0.00000000000E+00 3 2 2 -3.47035625000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.53362812500E-03 2 3 2 -3.47035625000E-04 3 3 2 1.05890000000E-04 4 3 2 2.16840434497E-19 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.22787875000E-03 2 1 3 3.47035625000E-04 3 1 3 0.00000000000E+00 4 1 3 3.47035625000E-04 1 2 3 3.47035625000E-04 2 2 3 2.53362812500E-03 3 2 3 0.00000000000E+00 4 2 3 -1.05890000000E-04 1 3 3 0.00000000000E+00 2 3 3 2.16840434497E-19 3 3 3 0.00000000000E+00 4 3 3 2.16840434497E-19 1 4 3 3.47035625000E-04 2 4 3 -1.05890000000E-04 3 4 3 0.00000000000E+00 4 4 3 2.53362812500E-03 1 1 4 1.73137512500E-02 2 1 4 -2.16840434497E-19 3 1 4 -2.53362812500E-03 4 1 4 3.47035625000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -2.53362812500E-03 2 3 4 2.16840434497E-19 3 3 4 1.05890000000E-04 4 3 4 -3.47035625000E-04 1 4 4 3.47035625000E-04 2 4 4 0.00000000000E+00 3 4 4 -3.47035625000E-04 4 4 4 0.00000000000E+00 1 3 1 1 1 1 1 -2.16840434497E-19 2 1 1 1.73137512500E-02 3 1 1 -3.22787875000E-03 4 1 1 1.73137512500E-02 1 2 1 -2.16840434497E-19 2 2 1 3.47035625000E-04 3 2 1 3.47035625000E-04 4 2 1 2.16840434497E-19 1 3 1 2.16840434497E-19 2 3 1 -2.53362812500E-03 3 3 1 0.00000000000E+00 4 3 1 -2.53362812500E-03 1 4 1 -2.16840434497E-19 2 4 1 2.16840434497E-19 3 4 1 3.47035625000E-04 4 4 1 3.47035625000E-04 1 1 2 0.00000000000E+00 2 1 2 3.47035625000E-04 3 1 2 3.47035625000E-04 4 1 2 2.16840434497E-19 1 2 2 2.53362812500E-03 2 2 2 0.00000000000E+00 3 2 2 2.53362812500E-03 4 2 2 0.00000000000E+00 1 3 2 -3.47035625000E-04 2 3 2 -3.47035625000E-04 3 3 2 0.00000000000E+00 4 3 2 -2.16840434497E-19 1 4 2 -1.73137512500E-02 2 4 2 0.00000000000E+00 3 4 2 -1.05890000000E-04 4 4 2 0.00000000000E+00 1 1 3 2.16840434497E-19 2 1 3 -2.53362812500E-03 3 1 3 0.00000000000E+00 4 1 3 -2.53362812500E-03 1 2 3 -3.47035625000E-04 2 2 3 -3.47035625000E-04 3 2 3 0.00000000000E+00 4 2 3 -2.16840434497E-19 1 3 3 3.22787875000E-03 2 3 3 1.05890000000E-04 3 3 3 0.00000000000E+00 4 3 3 1.05890000000E-04 1 4 3 -3.47035625000E-04 2 4 3 -2.16840434497E-19 3 4 3 0.00000000000E+00 4 4 3 -3.47035625000E-04 1 1 4 0.00000000000E+00 2 1 4 2.16840434497E-19 3 1 4 3.47035625000E-04 4 1 4 3.47035625000E-04 1 2 4 -1.73137512500E-02 2 2 4 0.00000000000E+00 3 2 4 -1.05890000000E-04 4 2 4 0.00000000000E+00 1 3 4 -3.47035625000E-04 2 3 4 -2.16840434497E-19 3 3 4 0.00000000000E+00 4 3 4 -3.47035625000E-04 1 4 4 2.53362812500E-03 2 4 4 0.00000000000E+00 3 4 4 2.53362812500E-03 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 4.33680868994E-19 2 1 1 -2.16840434497E-19 3 1 1 0.00000000000E+00 4 1 1 -2.16840434497E-19 1 2 1 0.00000000000E+00 2 2 1 2.53362812500E-03 3 2 1 -3.47035625000E-04 4 2 1 -1.73137512500E-02 1 3 1 0.00000000000E+00 2 3 1 -3.47035625000E-04 3 3 1 3.22787875000E-03 4 3 1 -3.47035625000E-04 1 4 1 0.00000000000E+00 2 4 1 -1.73137512500E-02 3 4 1 -3.47035625000E-04 4 4 1 2.53362812500E-03 1 1 2 1.73137512500E-02 2 1 2 3.47035625000E-04 3 1 2 -2.53362812500E-03 4 1 2 -2.16840434497E-19 1 2 2 3.47035625000E-04 2 2 2 0.00000000000E+00 3 2 2 -3.47035625000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.53362812500E-03 2 3 2 -3.47035625000E-04 3 3 2 1.05890000000E-04 4 3 2 2.16840434497E-19 1 4 2 0.00000000000E+00 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 -3.22787875000E-03 2 1 3 3.47035625000E-04 3 1 3 0.00000000000E+00 4 1 3 3.47035625000E-04 1 2 3 3.47035625000E-04 2 2 3 2.53362812500E-03 3 2 3 0.00000000000E+00 4 2 3 -1.05890000000E-04 1 3 3 0.00000000000E+00 2 3 3 2.16840434497E-19 3 3 3 0.00000000000E+00 4 3 3 2.16840434497E-19 1 4 3 3.47035625000E-04 2 4 3 -1.05890000000E-04 3 4 3 0.00000000000E+00 4 4 3 2.53362812500E-03 1 1 4 1.73137512500E-02 2 1 4 -2.16840434497E-19 3 1 4 -2.53362812500E-03 4 1 4 3.47035625000E-04 1 2 4 0.00000000000E+00 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -2.53362812500E-03 2 3 4 2.16840434497E-19 3 3 4 1.05890000000E-04 4 3 4 -3.47035625000E-04 1 4 4 3.47035625000E-04 2 4 4 0.00000000000E+00 3 4 4 -3.47035625000E-04 4 4 4 0.00000000000E+00 2 2 1 1 1 1 1 7.51176007812E-02 2 1 1 8.47654515625E-03 3 1 1 -2.91309671875E-03 4 1 1 8.47654515625E-03 1 2 1 -1.16233464062E-02 2 2 1 -2.76363906250E-04 3 2 1 -2.76363906250E-04 4 2 1 -1.16233464062E-02 1 3 1 -5.33263593750E-04 2 3 1 -1.79229421875E-03 3 3 1 -5.33263593750E-04 4 3 1 -1.79229421875E-03 1 4 1 -1.16233464062E-02 2 4 1 -1.16233464062E-02 3 4 1 -2.76363906250E-04 4 4 1 -2.76363906250E-04 1 1 2 -1.16233464062E-02 2 1 2 -2.76363906250E-04 3 1 2 -2.76363906250E-04 4 1 2 -1.16233464062E-02 1 2 2 -1.79229421875E-03 2 2 2 3.18971828125E-03 3 2 2 -1.79229421875E-03 4 2 2 -5.44875046875E-03 1 3 2 -2.76363906250E-04 2 3 2 -2.76363906250E-04 3 3 2 2.18210734375E-03 4 3 2 2.18210734375E-03 1 4 2 8.47654515625E-03 2 4 2 6.33593906250E-04 3 4 2 -7.96191093750E-04 4 4 2 6.33593906250E-04 1 1 3 -5.33263593750E-04 2 1 3 -1.79229421875E-03 3 1 3 -5.33263593750E-04 4 1 3 -1.79229421875E-03 1 2 3 -2.76363906250E-04 2 2 3 -2.76363906250E-04 3 2 3 2.18210734375E-03 4 2 3 2.18210734375E-03 1 3 3 -2.91309671875E-03 2 3 3 -7.96191093750E-04 3 3 3 7.46728281250E-04 4 3 3 -7.96191093750E-04 1 4 3 -2.76363906250E-04 2 4 3 2.18210734375E-03 3 4 3 2.18210734375E-03 4 4 3 -2.76363906250E-04 1 1 4 -1.16233464062E-02 2 1 4 -1.16233464062E-02 3 1 4 -2.76363906250E-04 4 1 4 -2.76363906250E-04 1 2 4 8.47654515625E-03 2 2 4 6.33593906250E-04 3 2 4 -7.96191093750E-04 4 2 4 6.33593906250E-04 1 3 4 -2.76363906250E-04 2 3 4 2.18210734375E-03 3 3 4 2.18210734375E-03 4 3 4 -2.76363906250E-04 1 4 4 -1.79229421875E-03 2 4 4 -5.44875046875E-03 3 4 4 -1.79229421875E-03 4 4 4 3.18971828125E-03 2 3 1 1 1 1 1 -2.16840434497E-19 2 1 1 2.16840434497E-19 3 1 1 0.00000000000E+00 4 1 1 2.16840434497E-19 1 2 1 -1.73137512500E-02 2 2 1 -3.47035625000E-04 3 2 1 2.53362812500E-03 4 2 1 2.16840434497E-19 1 3 1 3.22787875000E-03 2 3 1 -3.47035625000E-04 3 3 1 0.00000000000E+00 4 3 1 -3.47035625000E-04 1 4 1 -1.73137512500E-02 2 4 1 2.16840434497E-19 3 4 1 2.53362812500E-03 4 4 1 -3.47035625000E-04 1 1 2 0.00000000000E+00 2 1 2 -2.53362812500E-03 3 1 2 3.47035625000E-04 4 1 2 1.73137512500E-02 1 2 2 -3.47035625000E-04 2 2 2 0.00000000000E+00 3 2 2 3.47035625000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.47035625000E-04 2 3 2 -2.53362812500E-03 3 3 2 0.00000000000E+00 4 3 2 1.05890000000E-04 1 4 2 -2.16840434497E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 2.16840434497E-19 2 1 3 3.47035625000E-04 3 1 3 -3.22787875000E-03 4 1 3 3.47035625000E-04 1 2 3 2.53362812500E-03 2 2 3 3.47035625000E-04 3 2 3 -1.05890000000E-04 4 2 3 -2.16840434497E-19 1 3 3 2.16840434497E-19 2 3 3 -2.16840434497E-19 3 3 3 0.00000000000E+00 4 3 3 -2.16840434497E-19 1 4 3 2.53362812500E-03 2 4 3 -2.16840434497E-19 3 4 3 -1.05890000000E-04 4 4 3 3.47035625000E-04 1 1 4 0.00000000000E+00 2 1 4 1.73137512500E-02 3 1 4 3.47035625000E-04 4 1 4 -2.53362812500E-03 1 2 4 -2.16840434497E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.47035625000E-04 2 3 4 1.05890000000E-04 3 3 4 0.00000000000E+00 4 3 4 -2.53362812500E-03 1 4 4 -3.47035625000E-04 2 4 4 0.00000000000E+00 3 4 4 3.47035625000E-04 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 -2.16840434497E-19 2 1 1 1.73137512500E-02 3 1 1 -3.22787875000E-03 4 1 1 1.73137512500E-02 1 2 1 -2.16840434497E-19 2 2 1 3.47035625000E-04 3 2 1 3.47035625000E-04 4 2 1 2.16840434497E-19 1 3 1 2.16840434497E-19 2 3 1 -2.53362812500E-03 3 3 1 0.00000000000E+00 4 3 1 -2.53362812500E-03 1 4 1 -2.16840434497E-19 2 4 1 2.16840434497E-19 3 4 1 3.47035625000E-04 4 4 1 3.47035625000E-04 1 1 2 0.00000000000E+00 2 1 2 3.47035625000E-04 3 1 2 3.47035625000E-04 4 1 2 2.16840434497E-19 1 2 2 2.53362812500E-03 2 2 2 0.00000000000E+00 3 2 2 2.53362812500E-03 4 2 2 0.00000000000E+00 1 3 2 -3.47035625000E-04 2 3 2 -3.47035625000E-04 3 3 2 0.00000000000E+00 4 3 2 -2.16840434497E-19 1 4 2 -1.73137512500E-02 2 4 2 0.00000000000E+00 3 4 2 -1.05890000000E-04 4 4 2 0.00000000000E+00 1 1 3 2.16840434497E-19 2 1 3 -2.53362812500E-03 3 1 3 0.00000000000E+00 4 1 3 -2.53362812500E-03 1 2 3 -3.47035625000E-04 2 2 3 -3.47035625000E-04 3 2 3 0.00000000000E+00 4 2 3 -2.16840434497E-19 1 3 3 3.22787875000E-03 2 3 3 1.05890000000E-04 3 3 3 0.00000000000E+00 4 3 3 1.05890000000E-04 1 4 3 -3.47035625000E-04 2 4 3 -2.16840434497E-19 3 4 3 0.00000000000E+00 4 4 3 -3.47035625000E-04 1 1 4 0.00000000000E+00 2 1 4 2.16840434497E-19 3 1 4 3.47035625000E-04 4 1 4 3.47035625000E-04 1 2 4 -1.73137512500E-02 2 2 4 0.00000000000E+00 3 2 4 -1.05890000000E-04 4 2 4 0.00000000000E+00 1 3 4 -3.47035625000E-04 2 3 4 -2.16840434497E-19 3 3 4 0.00000000000E+00 4 3 4 -3.47035625000E-04 1 4 4 2.53362812500E-03 2 4 4 0.00000000000E+00 3 4 4 2.53362812500E-03 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 -2.16840434497E-19 2 1 1 2.16840434497E-19 3 1 1 0.00000000000E+00 4 1 1 2.16840434497E-19 1 2 1 -1.73137512500E-02 2 2 1 -3.47035625000E-04 3 2 1 2.53362812500E-03 4 2 1 2.16840434497E-19 1 3 1 3.22787875000E-03 2 3 1 -3.47035625000E-04 3 3 1 0.00000000000E+00 4 3 1 -3.47035625000E-04 1 4 1 -1.73137512500E-02 2 4 1 2.16840434497E-19 3 4 1 2.53362812500E-03 4 4 1 -3.47035625000E-04 1 1 2 0.00000000000E+00 2 1 2 -2.53362812500E-03 3 1 2 3.47035625000E-04 4 1 2 1.73137512500E-02 1 2 2 -3.47035625000E-04 2 2 2 0.00000000000E+00 3 2 2 3.47035625000E-04 4 2 2 0.00000000000E+00 1 3 2 -3.47035625000E-04 2 3 2 -2.53362812500E-03 3 3 2 0.00000000000E+00 4 3 2 1.05890000000E-04 1 4 2 -2.16840434497E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 2.16840434497E-19 2 1 3 3.47035625000E-04 3 1 3 -3.22787875000E-03 4 1 3 3.47035625000E-04 1 2 3 2.53362812500E-03 2 2 3 3.47035625000E-04 3 2 3 -1.05890000000E-04 4 2 3 -2.16840434497E-19 1 3 3 2.16840434497E-19 2 3 3 -2.16840434497E-19 3 3 3 0.00000000000E+00 4 3 3 -2.16840434497E-19 1 4 3 2.53362812500E-03 2 4 3 -2.16840434497E-19 3 4 3 -1.05890000000E-04 4 4 3 3.47035625000E-04 1 1 4 0.00000000000E+00 2 1 4 1.73137512500E-02 3 1 4 3.47035625000E-04 4 1 4 -2.53362812500E-03 1 2 4 -2.16840434497E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 -3.47035625000E-04 2 3 4 1.05890000000E-04 3 3 4 0.00000000000E+00 4 3 4 -2.53362812500E-03 1 4 4 -3.47035625000E-04 2 4 4 0.00000000000E+00 3 4 4 3.47035625000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 7.51176007812E-02 2 1 1 -1.16233464062E-02 3 1 1 -5.33263593750E-04 4 1 1 -1.16233464062E-02 1 2 1 -1.16233464062E-02 2 2 1 -1.79229421875E-03 3 2 1 -2.76363906250E-04 4 2 1 8.47654515625E-03 1 3 1 -5.33263593750E-04 2 3 1 -2.76363906250E-04 3 3 1 -2.91309671875E-03 4 3 1 -2.76363906250E-04 1 4 1 -1.16233464062E-02 2 4 1 8.47654515625E-03 3 4 1 -2.76363906250E-04 4 4 1 -1.79229421875E-03 1 1 2 8.47654515625E-03 2 1 2 -2.76363906250E-04 3 1 2 -1.79229421875E-03 4 1 2 -1.16233464062E-02 1 2 2 -2.76363906250E-04 2 2 2 3.18971828125E-03 3 2 2 -2.76363906250E-04 4 2 2 6.33593906250E-04 1 3 2 -1.79229421875E-03 2 3 2 -2.76363906250E-04 3 3 2 -7.96191093750E-04 4 3 2 2.18210734375E-03 1 4 2 -1.16233464062E-02 2 4 2 6.33593906250E-04 3 4 2 2.18210734375E-03 4 4 2 -5.44875046875E-03 1 1 3 -2.91309671875E-03 2 1 3 -2.76363906250E-04 3 1 3 -5.33263593750E-04 4 1 3 -2.76363906250E-04 1 2 3 -2.76363906250E-04 2 2 3 -1.79229421875E-03 3 2 3 2.18210734375E-03 4 2 3 -7.96191093750E-04 1 3 3 -5.33263593750E-04 2 3 3 2.18210734375E-03 3 3 3 7.46728281250E-04 4 3 3 2.18210734375E-03 1 4 3 -2.76363906250E-04 2 4 3 -7.96191093750E-04 3 4 3 2.18210734375E-03 4 4 3 -1.79229421875E-03 1 1 4 8.47654515625E-03 2 1 4 -1.16233464062E-02 3 1 4 -1.79229421875E-03 4 1 4 -2.76363906250E-04 1 2 4 -1.16233464062E-02 2 2 4 -5.44875046875E-03 3 2 4 2.18210734375E-03 4 2 4 6.33593906250E-04 1 3 4 -1.79229421875E-03 2 3 4 2.18210734375E-03 3 3 4 -7.96191093750E-04 4 3 4 -2.76363906250E-04 1 4 4 -2.76363906250E-04 2 4 4 6.33593906250E-04 3 4 4 -2.76363906250E-04 4 4 4 3.18971828125E-03 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.70000644000175000017500000000214112341332531022605 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.00544593 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00010260 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00544593 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.00010260 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00544593 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00544593 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.00544593 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00544593 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00010260 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.51.60000644000175000017500000001016012341332531022604 0ustar mbamba 5.00000000000000010E-003 0.61163453621258956 1.3387611838441502 12 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.29356939 0.00000000 0.00000000 0.00000000 0.29022823 0.00000000 -0.00000000 -0.00000000 0.01456457 0.00000000 -0.00000000 -0.00000000 0.29022823 0.00000000 0.00000000 0.00000000 0.29356939 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.29356939 -0.00000000 0.00000000 -0.00000000 -0.29022823 0.00000000 0.00000000 0.00000000 0.01456457 0.00000000 0.00000000 -0.00000000 -0.29022823 0.00000000 0.00000000 0.00000000 0.29356939 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.29356939 0.00000000 0.00000000 0.00000000 0.29022823 0.00000000 -0.00000000 0.00000000 0.01456457 0.00000000 -0.00000000 0.00000000 0.29022823 0.00000000 0.00000000 0.00000000 0.29356939 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.29356939 -0.00000000 0.00000000 0.00000000 -0.29022823 0.00000000 0.00000000 -0.00000000 0.01456457 -0.00000000 0.00000000 0.00000000 -0.29022823 0.00000000 0.00000000 -0.00000000 0.29356939 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.01456457 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29356939 0.00000000 -0.29022823 0.00000000 0.00000000 -0.00000000 -0.29022823 0.00000000 0.29356939 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.29356939 -0.00000000 -0.29022823 0.00000000 0.00000000 0.00000000 -0.29022823 0.00000000 0.29356939 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.01456457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.01456457 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.29356939 -0.00000000 0.29022823 -0.00000000 0.00000000 0.00000000 0.29022823 -0.00000000 0.29356939 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.01456457 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.29356939 -0.00000000 0.29022823 -0.00000000 0.00000000 -0.00000000 0.29022823 -0.00000000 0.29356939 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.29356939 0.00000000 0.29022823 0.00000000 0.00000000 0.00000000 0.29022823 0.00000000 0.29356939 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01456457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.29356939 -0.00000000 -0.29022823 0.00000000 0.00000000 -0.00000000 -0.29022823 0.00000000 0.29356939 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.01456457 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.29356939 0.00000000 0.29022823 0.00000000 0.00000000 0.00000000 0.29022823 0.00000000 0.29356939 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.01456457 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.01456457 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.29356939 0.00000000 -0.29022823 0.00000000 0.00000000 0.00000000 -0.29022823 0.00000000 0.29356939 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.30000644000175000017500000000267012341332531022611 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.01333317 0.00000000 -0.00866428 0.00000000 0.00866428 0.00000000 -0.00866428 0.00000000 0.01333317 0.00000000 -0.00866428 0.00000000 0.00866428 0.00000000 -0.00866428 0.00000000 0.01333317 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.01333317 0.00000000 0.00866428 0.00000000 0.00866428 0.00000000 0.00866428 0.00000000 0.01333317 0.00000000 0.00866428 0.00000000 0.00866428 0.00000000 0.00866428 0.00000000 0.01333317 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.01333317 0.00000000 -0.00866428 0.00000000 -0.00866428 0.00000000 -0.00866428 0.00000000 0.01333317 0.00000000 0.00866428 0.00000000 -0.00866428 0.00000000 0.00866428 0.00000000 0.01333317 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.01333317 0.00000000 0.00866428 0.00000000 -0.00866428 0.00000000 0.00866428 0.00000000 0.01333317 0.00000000 -0.00866428 0.00000000 -0.00866428 0.00000000 -0.00866428 0.00000000 0.01333317 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fmatdyn.630000644000175000017500000004546512341332531023253 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 4 4 4 1 1 1 1 1 1 1 7.64509409375E-02 2 1 1 -1.35734737500E-02 3 1 1 1.98820281250E-03 4 1 1 -1.35734737500E-02 1 2 1 1.05274915625E-02 2 2 1 -1.36394937500E-03 3 2 1 4.48979062500E-04 4 2 1 -1.35734737500E-02 1 3 1 -1.77325903125E-02 2 3 1 -1.36394937500E-03 3 3 1 1.98820281250E-03 4 3 1 -1.36394937500E-03 1 4 1 1.05274915625E-02 2 4 1 -1.35734737500E-02 3 4 1 4.48979062500E-04 4 4 1 -1.36394937500E-03 1 1 2 -1.35734737500E-02 2 1 2 4.48979062500E-04 3 1 2 -1.36394937500E-03 4 1 2 1.05274915625E-02 1 2 2 -1.36394937500E-03 2 2 2 2.29365690625E-02 3 2 2 -1.36394937500E-03 4 2 2 1.60115843750E-03 1 3 2 -1.36394937500E-03 2 3 2 4.48979062500E-04 3 3 2 5.27337000000E-03 4 3 2 -8.04873968750E-03 1 4 2 -1.35734737500E-02 2 4 2 -1.67151809375E-02 3 4 2 5.27337000000E-03 4 4 2 1.60115843750E-03 1 1 3 1.98820281250E-03 2 1 3 -1.36394937500E-03 3 1 3 -1.77325903125E-02 4 1 3 -1.36394937500E-03 1 2 3 4.48979062500E-04 2 2 3 -1.36394937500E-03 3 2 3 -8.04873968750E-03 4 2 3 5.27337000000E-03 1 3 3 1.98820281250E-03 2 3 3 5.27337000000E-03 3 3 3 6.93733843750E-03 4 3 3 5.27337000000E-03 1 4 3 4.48979062500E-04 2 4 3 5.27337000000E-03 3 4 3 -8.04873968750E-03 4 4 3 -1.36394937500E-03 1 1 4 -1.35734737500E-02 2 1 4 1.05274915625E-02 3 1 4 -1.36394937500E-03 4 1 4 4.48979062500E-04 1 2 4 -1.35734737500E-02 2 2 4 1.60115843750E-03 3 2 4 5.27337000000E-03 4 2 4 -1.67151809375E-02 1 3 4 -1.36394937500E-03 2 3 4 -8.04873968750E-03 3 3 4 5.27337000000E-03 4 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1 4 1 1.08420217249E-19 2 4 1 -1.08420217249E-19 3 4 1 1.13029187500E-03 4 4 1 1.13029187500E-03 1 1 2 -1.08420217249E-19 2 1 2 1.13029187500E-03 3 1 2 1.13029187500E-03 4 1 2 -1.08420217249E-19 1 2 2 1.00700218750E-02 2 2 2 0.00000000000E+00 3 2 2 1.00700218750E-02 4 2 2 0.00000000000E+00 1 3 2 -1.13029187500E-03 2 3 2 -1.13029187500E-03 3 3 2 -5.42101086243E-20 4 3 2 1.08420217249E-19 1 4 2 -1.88748687500E-02 2 4 2 0.00000000000E+00 3 4 2 -7.47831500000E-03 4 4 2 0.00000000000E+00 1 1 3 -2.16840434497E-19 2 1 3 -1.00700218750E-02 3 1 3 1.08420217249E-19 4 1 3 -1.00700218750E-02 1 2 3 -1.13029187500E-03 2 2 3 -1.13029187500E-03 3 2 3 0.00000000000E+00 4 2 3 1.08420217249E-19 1 3 3 1.77331625000E-03 2 3 3 7.47831500000E-03 3 3 3 -1.62630325873E-19 4 3 3 7.47831500000E-03 1 4 3 -1.13029187500E-03 2 4 3 1.08420217249E-19 3 4 3 0.00000000000E+00 4 4 3 -1.13029187500E-03 1 1 4 -1.08420217249E-19 2 1 4 -1.08420217249E-19 3 1 4 1.13029187500E-03 4 1 4 1.13029187500E-03 1 2 4 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-1.67151809375E-02 1 1 3 -1.77325903125E-02 2 1 3 -1.36394937500E-03 3 1 3 1.98820281250E-03 4 1 3 -1.36394937500E-03 1 2 3 -1.36394937500E-03 2 2 3 4.48979062500E-04 3 2 3 5.27337000000E-03 4 2 3 -8.04873968750E-03 1 3 3 1.98820281250E-03 2 3 3 5.27337000000E-03 3 3 3 6.93733843750E-03 4 3 3 5.27337000000E-03 1 4 3 -1.36394937500E-03 2 4 3 -8.04873968750E-03 3 4 3 5.27337000000E-03 4 4 3 4.48979062500E-04 1 1 4 1.05274915625E-02 2 1 4 -1.35734737500E-02 3 1 4 4.48979062500E-04 4 1 4 -1.36394937500E-03 1 2 4 -1.35734737500E-02 2 2 4 -1.67151809375E-02 3 2 4 5.27337000000E-03 4 2 4 1.60115843750E-03 1 3 4 4.48979062500E-04 2 3 4 5.27337000000E-03 3 3 4 -8.04873968750E-03 4 3 4 -1.36394937500E-03 1 4 4 -1.36394937500E-03 2 4 4 1.60115843750E-03 3 4 4 -1.36394937500E-03 4 4 4 2.29365690625E-02 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.60000644000175000017500000000525512341332531024351 0ustar mbamba 0.500000 0.000000 0.500000 10 3 0.219063E-05 0.394251E-05 0.672021E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0232 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3194 gamma= 122.68 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0650 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8786 gamma= 114.83 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1118 gamma= 9.67 GHz lambda( 3)= 0.5474 gamma= 80.72 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0426 gamma= 2.17 GHz lambda( 2)= 0.1256 gamma= 11.51 GHz lambda( 3)= 0.3881 gamma= 60.64 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0363 gamma= 1.92 GHz lambda( 2)= 0.1252 gamma= 11.89 GHz lambda( 3)= 0.3072 gamma= 49.71 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0335 gamma= 1.82 GHz lambda( 2)= 0.1246 gamma= 12.16 GHz lambda( 3)= 0.2653 gamma= 44.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0326 gamma= 1.81 GHz lambda( 2)= 0.1261 gamma= 12.62 GHz lambda( 3)= 0.2433 gamma= 41.49 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0325 gamma= 1.85 GHz lambda( 2)= 0.1288 gamma= 13.16 GHz lambda( 3)= 0.2312 gamma= 40.28 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0328 gamma= 1.90 GHz lambda( 2)= 0.1315 gamma= 13.68 GHz lambda( 3)= 0.2239 gamma= 39.70 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0332 gamma= 1.95 GHz lambda( 2)= 0.1338 gamma= 14.12 GHz lambda( 3)= 0.2188 gamma= 39.35 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.55.80000644000175000017500000000414612341332531022621 0ustar mbamba 2.50000000000000014E-002 0.61134637607808040 2.3298185058364975 6 Dynamical Matrix in cartesian axes q = ( -0.500000000 -1.000000000 0.000000000 ) 1 1 0.03172392 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07277361 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.07277361 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 1.000000000 0.500000000 ) 1 1 0.07277361 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.07277361 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03172392 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 -0.500000000 ) 1 1 0.07277361 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.07277361 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03172392 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 1.000000000 0.000000000 ) 1 1 0.03172392 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.07277361 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.07277361 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 -0.500000000 0.000000000 ) 1 1 0.07277361 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.03172392 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.07277361 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -1.000000000 ) 1 1 0.07277361 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.03172392 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.07277361 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.20000644000175000017500000000542412341332531022616 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.03495861 -0.00000000 -0.02863379 -0.00000000 0.02863379 -0.00000000 -0.02863379 -0.00000000 0.03495861 0.00000000 -0.02863379 0.00000000 0.02863379 0.00000000 -0.02863379 -0.00000000 0.03495861 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03495861 0.00000000 -0.02863379 0.00000000 -0.02863379 0.00000000 -0.02863379 0.00000000 0.03495861 0.00000000 0.02863379 0.00000000 -0.02863379 0.00000000 0.02863379 0.00000000 0.03495861 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.03495861 -0.00000000 -0.02863379 -0.00000000 0.02863379 -0.00000000 -0.02863379 -0.00000000 0.03495861 0.00000000 -0.02863379 0.00000000 0.02863379 -0.00000000 -0.02863379 0.00000000 0.03495861 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.03495861 0.00000000 0.02863379 0.00000000 0.02863379 0.00000000 0.02863379 0.00000000 0.03495861 0.00000000 0.02863379 0.00000000 0.02863379 0.00000000 0.02863379 0.00000000 0.03495861 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.03495861 -0.00000000 0.02863379 -0.00000000 0.02863379 -0.00000000 0.02863379 -0.00000000 0.03495861 -0.00000000 0.02863379 0.00000000 0.02863379 -0.00000000 0.02863379 -0.00000000 0.03495861 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.03495861 -0.00000000 0.02863379 -0.00000000 -0.02863379 -0.00000000 0.02863379 -0.00000000 0.03495861 0.00000000 -0.02863379 -0.00000000 -0.02863379 -0.00000000 -0.02863379 -0.00000000 0.03495861 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.03495861 0.00000000 -0.02863379 0.00000000 -0.02863379 -0.00000000 -0.02863379 -0.00000000 0.03495861 0.00000000 0.02863379 0.00000000 -0.02863379 0.00000000 0.02863379 0.00000000 0.03495861 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.03495861 0.00000000 0.02863379 -0.00000000 -0.02863379 0.00000000 0.02863379 0.00000000 0.03495861 -0.00000000 -0.02863379 0.00000000 -0.02863379 -0.00000000 -0.02863379 0.00000000 0.03495861 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/elph.inp_lambda.20000644000175000017500000000525512341332531024345 0ustar mbamba -0.250000 0.250000 -0.250000 10 3 0.116194E-05 0.116194E-05 0.376057E-05 Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0022 gamma= 0.04 GHz lambda( 2)= 0.0022 gamma= 0.04 GHz lambda( 3)= 0.0280 gamma= 1.46 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0198 gamma= 0.45 GHz lambda( 2)= 0.0206 gamma= 0.46 GHz lambda( 3)= 0.2276 gamma= 16.65 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0244 gamma= 0.62 GHz lambda( 2)= 0.0249 gamma= 0.63 GHz lambda( 3)= 0.2237 gamma= 18.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0279 gamma= 0.75 GHz lambda( 2)= 0.0277 gamma= 0.75 GHz lambda( 3)= 0.1993 gamma= 17.43 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0318 gamma= 0.89 GHz lambda( 2)= 0.0316 gamma= 0.88 GHz lambda( 3)= 0.1861 gamma= 16.85 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0361 gamma= 1.04 GHz lambda( 2)= 0.0358 gamma= 1.03 GHz lambda( 3)= 0.1841 gamma= 17.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0403 gamma= 1.19 GHz lambda( 2)= 0.0401 gamma= 1.18 GHz lambda( 3)= 0.1894 gamma= 18.08 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0443 gamma= 1.33 GHz lambda( 2)= 0.0440 gamma= 1.33 GHz lambda( 3)= 0.1988 gamma= 19.38 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0479 gamma= 1.47 GHz lambda( 2)= 0.0475 gamma= 1.46 GHz lambda( 3)= 0.2100 gamma= 20.84 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0511 gamma= 1.59 GHz lambda( 2)= 0.0506 gamma= 1.57 GHz lambda( 3)= 0.2214 gamma= 22.29 GHz PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.50000644000175000017500000002020412341332531022611 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.05088566 -0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05088566 -0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.05088566 -0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.05088566 -0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.05088566 -0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14895272 0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.05088566 -0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.05088566 -0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.05088566 -0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.05088566 -0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.05088566 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14895272 0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14895272 0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14895272 0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.05088566 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.05088566 -0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05088566 -0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14895272 0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 -0.02240094 0.00000000 0.03909119 0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.05088566 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14895272 0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14895272 0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 0.05088566 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.05088566 -0.00000000 0.02240094 -0.00000000 0.03909119 0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14895272 0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 -0.03909119 -0.00000000 0.05088566 -0.00000000 0.02240094 -0.00000000 -0.03909119 -0.00000000 0.02240094 -0.00000000 0.05088566 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.05088566 -0.00000000 -0.02240094 0.00000000 -0.03909119 -0.00000000 -0.02240094 0.00000000 0.05088566 -0.00000000 0.03909119 0.00000000 -0.03909119 -0.00000000 0.03909119 0.00000000 0.14895272 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.70000644000175000017500000000214112341332531022606 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.05776562 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.07620328 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05776562 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.07620328 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05776562 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05776562 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.05776562 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.05776562 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.07620328 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.56.30000644000175000017500000000267012341332531022615 0ustar mbamba 2.99999999999999989E-002 0.61086379900585319 2.3960412260282267 4 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.06107708 0.00000000 -0.04303666 0.00000000 0.04303666 0.00000000 -0.04303666 0.00000000 0.06107708 0.00000000 -0.04303666 0.00000000 0.04303666 0.00000000 -0.04303666 0.00000000 0.06107708 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.06107708 0.00000000 0.04303666 0.00000000 0.04303666 0.00000000 0.04303666 0.00000000 0.06107708 0.00000000 0.04303666 0.00000000 0.04303666 0.00000000 0.04303666 0.00000000 0.06107708 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.06107708 0.00000000 -0.04303666 0.00000000 -0.04303666 0.00000000 -0.04303666 0.00000000 0.06107708 0.00000000 0.04303666 0.00000000 -0.04303666 0.00000000 0.04303666 0.00000000 0.06107708 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.06107708 0.00000000 0.04303666 0.00000000 -0.04303666 0.00000000 0.04303666 0.00000000 0.06107708 0.00000000 -0.04303666 0.00000000 -0.04303666 0.00000000 -0.04303666 0.00000000 0.06107708 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.52.50000644000175000017500000002020412341332531022604 0ustar mbamba 1.00000000000000002E-002 0.61202887282791230 1.8817582481441297 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.01693991 0.00000000 -0.01520907 -0.00000000 0.00153521 0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 -0.01520907 0.00000000 0.00153521 0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.01693991 0.00000000 -0.01520907 -0.00000000 -0.00153521 -0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 0.01520907 -0.00000000 -0.00153521 -0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.01693991 0.00000000 0.01520907 0.00000000 0.00153521 0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 0.01520907 -0.00000000 0.00153521 0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.01693991 0.00000000 0.01520907 0.00000000 -0.00153521 -0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 -0.01520907 0.00000000 -0.00153521 -0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.01693991 0.00000000 -0.01520907 -0.00000000 0.00153521 0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 -0.01520907 0.00000000 0.00153521 0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.16499969 -0.00000000 -0.01520907 0.00000000 0.01520907 -0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 -0.00153521 -0.00000000 0.01520907 0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.01693991 0.00000000 -0.00153521 -0.00000000 0.01520907 0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 -0.01520907 -0.00000000 0.01520907 -0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.01693991 0.00000000 0.01520907 0.00000000 0.00153521 0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 0.01520907 -0.00000000 0.00153521 0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.01693991 0.00000000 -0.01520907 -0.00000000 -0.00153521 -0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 0.01520907 -0.00000000 -0.00153521 -0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.01693991 0.00000000 0.01520907 0.00000000 -0.00153521 -0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 -0.01520907 0.00000000 -0.00153521 -0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.01693991 0.00000000 -0.00153521 -0.00000000 -0.01520907 -0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 0.01520907 0.00000000 -0.01520907 0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.16499969 -0.00000000 -0.01520907 0.00000000 -0.01520907 0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 0.00153521 0.00000000 -0.01520907 -0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.16499969 -0.00000000 0.01520907 -0.00000000 -0.01520907 0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 -0.00153521 -0.00000000 -0.01520907 -0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.16499969 -0.00000000 0.01520907 -0.00000000 0.01520907 -0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 0.00153521 0.00000000 0.01520907 0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.01693991 0.00000000 0.00153521 0.00000000 -0.01520907 -0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 -0.01520907 -0.00000000 -0.01520907 0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.01693991 0.00000000 -0.00153521 -0.00000000 0.01520907 0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 -0.01520907 -0.00000000 0.01520907 -0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.01693991 0.00000000 0.00153521 0.00000000 0.01520907 0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 0.01520907 0.00000000 0.01520907 -0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.16499969 -0.00000000 -0.01520907 0.00000000 0.01520907 -0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 -0.00153521 -0.00000000 0.01520907 0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.01693991 0.00000000 0.00153521 0.00000000 -0.01520907 -0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 -0.01520907 -0.00000000 -0.01520907 0.00000000 -0.01520907 0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.16499969 -0.00000000 0.01520907 -0.00000000 0.01520907 -0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 0.00153521 0.00000000 0.01520907 0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.16499969 -0.00000000 0.01520907 -0.00000000 -0.01520907 0.00000000 0.01520907 0.00000000 0.01693991 0.00000000 -0.00153521 -0.00000000 -0.01520907 -0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.01693991 0.00000000 0.00153521 0.00000000 0.01520907 0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 0.01520907 0.00000000 0.01520907 -0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.16499969 -0.00000000 -0.01520907 0.00000000 -0.01520907 0.00000000 -0.01520907 -0.00000000 0.01693991 0.00000000 0.00153521 0.00000000 -0.01520907 -0.00000000 0.00153521 0.00000000 0.01693991 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.01693991 0.00000000 -0.00153521 -0.00000000 -0.01520907 -0.00000000 -0.00153521 -0.00000000 0.01693991 0.00000000 0.01520907 0.00000000 -0.01520907 0.00000000 0.01520907 -0.00000000 0.16499969 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.70000644000175000017500000000214112341332531022607 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.06121648 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.17645418 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.06121648 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.17645418 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.06121648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.06121648 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.06121648 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.06121648 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17645418 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.58.70000644000175000017500000000214112341332531022614 0ustar mbamba 4.00000000000000008E-002 0.61003024021805752 2.5078786055994624 3 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.05015056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.16256399 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05015056 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.16256399 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.05015056 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.05015056 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.05015056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.05015056 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.16256399 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.57.10000644000175000017500000000066312341332531022614 0ustar mbamba 3.50000000000000033E-002 0.61042026901159652 2.4552344327472744 1 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00125510 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00125510 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00125510 0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.60.20000644000175000017500000000542412341332531022607 0ustar mbamba 5.00000000000000028E-002 0.60941265567244629 2.5895840338627902 8 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.04036195 -0.00000000 -0.03284176 -0.00000000 0.03284176 0.00000000 -0.03284176 0.00000000 0.04036195 0.00000000 -0.03284176 0.00000000 0.03284176 0.00000000 -0.03284176 -0.00000000 0.04036195 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04036195 -0.00000000 -0.03284176 -0.00000000 -0.03284176 -0.00000000 -0.03284176 -0.00000000 0.04036195 0.00000000 0.03284176 0.00000000 -0.03284176 -0.00000000 0.03284176 0.00000000 0.04036195 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.04036195 0.00000000 -0.03284176 0.00000000 0.03284176 0.00000000 -0.03284176 0.00000000 0.04036195 0.00000000 -0.03284176 0.00000000 0.03284176 0.00000000 -0.03284176 0.00000000 0.04036195 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.04036195 0.00000000 0.03284176 0.00000000 0.03284176 0.00000000 0.03284176 0.00000000 0.04036195 0.00000000 0.03284176 -0.00000000 0.03284176 0.00000000 0.03284176 -0.00000000 0.04036195 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04036195 0.00000000 0.03284176 0.00000000 0.03284176 0.00000000 0.03284176 0.00000000 0.04036195 0.00000000 0.03284176 -0.00000000 0.03284176 0.00000000 0.03284176 0.00000000 0.04036195 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.04036195 0.00000000 0.03284176 0.00000000 -0.03284176 0.00000000 0.03284176 0.00000000 0.04036195 0.00000000 -0.03284176 0.00000000 -0.03284176 0.00000000 -0.03284176 0.00000000 0.04036195 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.04036195 -0.00000000 -0.03284176 0.00000000 -0.03284176 -0.00000000 -0.03284176 -0.00000000 0.04036195 -0.00000000 0.03284176 0.00000000 -0.03284176 -0.00000000 0.03284176 0.00000000 0.04036195 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.04036195 0.00000000 0.03284176 -0.00000000 -0.03284176 0.00000000 0.03284176 -0.00000000 0.04036195 -0.00000000 -0.03284176 0.00000000 -0.03284176 0.00000000 -0.03284176 0.00000000 0.04036195 -0.00000000 PHonon/examples/Recover_example/reference_1/elph_dir/a2Fq2r.53.50000644000175000017500000002020412341332531022605 0ustar mbamba 1.49999999999999994E-002 0.61213709669793115 2.1232434081549614 24 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.03236114 -0.00000000 -0.02633974 -0.00000000 0.01020414 -0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 -0.02633974 0.00000000 0.01020414 -0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.03236114 -0.00000000 -0.02633974 -0.00000000 -0.01020414 0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 0.02633974 -0.00000000 -0.01020414 0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.03236114 -0.00000000 0.02633974 0.00000000 0.01020414 -0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 0.02633974 -0.00000000 0.01020414 -0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.03236114 -0.00000000 0.02633974 0.00000000 -0.01020414 0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 -0.02633974 0.00000000 -0.01020414 0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.03236114 -0.00000000 -0.02633974 -0.00000000 0.01020414 -0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 -0.02633974 0.00000000 0.01020414 -0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.18205344 0.00000000 -0.02633974 0.00000000 0.02633974 -0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 -0.01020414 0.00000000 0.02633974 0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.03236114 -0.00000000 -0.01020414 0.00000000 0.02633974 0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 -0.02633974 -0.00000000 0.02633974 -0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.03236114 -0.00000000 0.02633974 0.00000000 0.01020414 -0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 0.02633974 -0.00000000 0.01020414 -0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.03236114 -0.00000000 -0.02633974 -0.00000000 -0.01020414 0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 0.02633974 -0.00000000 -0.01020414 0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.03236114 -0.00000000 0.02633974 0.00000000 -0.01020414 0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 -0.02633974 0.00000000 -0.01020414 0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.03236114 -0.00000000 -0.01020414 0.00000000 -0.02633974 -0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 0.02633974 0.00000000 -0.02633974 0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.18205344 0.00000000 -0.02633974 0.00000000 -0.02633974 0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 0.01020414 -0.00000000 -0.02633974 -0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.18205344 0.00000000 0.02633974 -0.00000000 -0.02633974 0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 -0.01020414 0.00000000 -0.02633974 -0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.18205344 0.00000000 0.02633974 -0.00000000 0.02633974 -0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 0.01020414 -0.00000000 0.02633974 0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.03236114 -0.00000000 0.01020414 -0.00000000 -0.02633974 -0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 -0.02633974 -0.00000000 -0.02633974 0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.03236114 -0.00000000 -0.01020414 0.00000000 0.02633974 0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 -0.02633974 -0.00000000 0.02633974 -0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.03236114 -0.00000000 0.01020414 -0.00000000 0.02633974 0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 0.02633974 0.00000000 0.02633974 -0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.18205344 0.00000000 -0.02633974 0.00000000 0.02633974 -0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 -0.01020414 0.00000000 0.02633974 0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.03236114 -0.00000000 0.01020414 -0.00000000 -0.02633974 -0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 -0.02633974 -0.00000000 -0.02633974 0.00000000 -0.02633974 0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.18205344 0.00000000 0.02633974 -0.00000000 0.02633974 -0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 0.01020414 -0.00000000 0.02633974 0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.18205344 0.00000000 0.02633974 -0.00000000 -0.02633974 0.00000000 0.02633974 0.00000000 0.03236114 -0.00000000 -0.01020414 0.00000000 -0.02633974 -0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.03236114 -0.00000000 0.01020414 -0.00000000 0.02633974 0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 0.02633974 0.00000000 0.02633974 -0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.18205344 0.00000000 -0.02633974 0.00000000 -0.02633974 0.00000000 -0.02633974 -0.00000000 0.03236114 -0.00000000 0.01020414 -0.00000000 -0.02633974 -0.00000000 0.01020414 -0.00000000 0.03236114 -0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.03236114 -0.00000000 -0.01020414 0.00000000 -0.02633974 -0.00000000 -0.01020414 0.00000000 0.03236114 -0.00000000 0.02633974 0.00000000 -0.02633974 0.00000000 0.02633974 -0.00000000 0.18205344 0.00000000 PHonon/examples/Recover_example/reference_1/a2F.dos60000644000175000017500000000646512341332531020670 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000013 -0.00000009 0.00000003 0.00009301 -0.00000342 -0.00000242 0.00000080 0.00015501 -0.00001585 -0.00001120 0.00000370 0.00021701 -0.00004350 -0.00003074 0.00001015 0.00027902 -0.00009245 -0.00006533 0.00002157 0.00034102 -0.00016880 -0.00011927 0.00003938 0.00040302 -0.00027863 -0.00019688 0.00006500 0.00046503 -0.00162661 -0.00148253 0.00009985 0.00052703 -0.00082097 -0.00052555 0.00014535 0.00058903 -0.00104767 -0.00055453 0.00020292 0.00065104 -0.00127081 -0.00053039 0.00027399 0.00071304 -0.00147279 -0.00044805 0.00035996 0.00077504 -0.00206070 -0.00026007 0.00046226 0.00083705 -0.00103078 -0.00045579 0.00137689 0.00089905 -0.00004910 -0.00033356 0.00140477 0.00096106 0.00067143 0.00037641 0.00170212 0.00102306 0.00134466 0.00135440 0.00222795 0.00108506 0.00205725 0.00273983 0.00285006 0.00114707 0.00382446 0.00449899 0.00357809 0.00120907 0.00896118 0.00669792 0.00442166 0.00127107 0.01746144 0.01035673 0.00539203 0.00133308 0.02666886 0.01428948 0.00718616 0.00139508 0.05551074 0.02195169 0.00888421 0.00145708 0.07223801 0.03253873 0.01054112 0.00151909 0.08469201 0.04750966 0.01215614 0.00158109 0.08869857 0.05328652 0.01434243 0.00164310 0.09519851 0.06211614 0.01710007 0.00170510 0.09696800 0.07145805 0.02035352 0.00176710 0.10250192 0.08174380 0.02412914 0.00182911 0.08238207 0.09706846 0.02846373 0.00189111 0.01449728 0.11254548 0.03341834 0.00195311 0.00083840 0.13000686 0.04103500 0.00201512 0.00000000 0.12672058 0.04799470 0.00207712 0.00000000 0.12967814 0.05544546 0.00213912 0.00000000 0.13218955 0.06502680 0.00220113 0.00000000 0.15251679 0.07701630 0.00226313 0.00000000 0.12278829 0.09137538 0.00232513 0.00000000 0.06534034 0.10876058 0.00238714 0.00000000 0.02076122 0.13713415 0.00244914 0.00000000 0.00000000 0.17420963 0.00251115 0.00000000 0.00000000 0.27591349 0.00257315 0.00000000 0.00000000 0.49575205 0.00263515 0.00000000 0.00000000 0.81163893 0.00269716 0.00000000 0.00000000 0.72439823 0.00275916 0.00000000 0.00000000 0.37586592 0.00282116 0.00000000 0.00000000 0.14764628 0.00288317 0.00000000 0.00000000 0.07211536 0.00294517 0.00000000 0.00000000 0.01324189 0.00300717 0.00000000 0.00000000 0.00145408 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/al.dyn60000644000175000017500000001167212341332531020655 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.500000000 ) 1 1 0.10956222 0.00000000 -0.00000000 0.00000000 0.05569285 0.00000000 0.00000000 0.00000000 0.09694927 0.00000000 0.00000000 0.00000000 0.05569285 0.00000000 -0.00000000 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.500000000 ) 1 1 0.10956222 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 -0.00000000 0.00000000 0.09694927 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 0.00000000 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 -0.500000000 ) 1 1 0.10956222 0.00000000 -0.00000000 0.00000000 0.05569285 0.00000000 0.00000000 0.00000000 0.09694927 0.00000000 0.00000000 0.00000000 0.05569285 0.00000000 -0.00000000 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 -0.500000000 ) 1 1 0.10956222 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 -0.00000000 0.00000000 0.09694927 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 0.00000000 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 -0.500000000 ) 1 1 0.09694927 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10956222 0.00000000 -0.05569285 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.000000000 ) 1 1 0.10956222 0.00000000 -0.05569285 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 0.10956222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09694927 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.500000000 ) 1 1 0.09694927 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10956222 0.00000000 0.05569285 0.00000000 0.00000000 0.00000000 0.05569285 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 -0.500000000 ) 1 1 0.09694927 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10956222 0.00000000 0.05569285 0.00000000 0.00000000 0.00000000 0.05569285 0.00000000 0.10956222 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.000000000 ) 1 1 0.10956222 0.00000000 0.05569285 0.00000000 -0.00000000 0.00000000 0.05569285 0.00000000 0.10956222 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.09694927 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.000000000 ) 1 1 0.10956222 0.00000000 -0.05569285 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 0.10956222 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.09694927 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 -0.500000000 0.000000000 ) 1 1 0.10956222 0.00000000 0.05569285 0.00000000 -0.00000000 0.00000000 0.05569285 0.00000000 0.10956222 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.09694927 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.500000000 ) 1 1 0.09694927 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.10956222 0.00000000 -0.05569285 0.00000000 0.00000000 0.00000000 -0.05569285 0.00000000 0.10956222 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 4.869226 [THz] = 162.419897 [cm-1] ( -0.707107 0.000000 0.000000 -0.000000 0.707107 0.000000 ) omega( 2) = 6.532227 [THz] = 217.891650 [cm-1] ( 0.000000 -0.000000 -1.000000 -0.000001 0.000000 0.000000 ) omega( 3) = 8.528377 [THz] = 284.476049 [cm-1] ( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/al.scf.out0000644000175000017500000003402112341332531021347 0ustar mbamba Program PWSCF v.5.0.2 starts on 25Jan2013 at 11: 8:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 10 216 216 45 Max 31 31 11 218 218 46 Sum 121 121 43 869 869 181 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039063 k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 32, 6) NL pseudopotentials 0.00 Mb ( 32, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 217) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 32, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.5 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.1 secs total energy = -4.18660201 Ry Harris-Foulkes estimate = -4.18738534 Ry estimated scf accuracy < 0.00591658 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -4.18659732 Ry Harris-Foulkes estimate = -4.18662579 Ry estimated scf accuracy < 0.00046226 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 1.6 total cpu time spent up to now is 0.2 secs total energy = -4.18660010 Ry Harris-Foulkes estimate = -4.18660002 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-09, avg # of iterations = 1.7 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -3.1903 21.1794 21.1795 22.5562 22.5563 22.5563 k =-0.1250 0.1250-0.1250 ( 107 PWs) bands (ev): -2.7430 16.7428 20.1791 20.1791 23.2677 24.1718 k =-0.2500 0.2500-0.2500 ( 104 PWs) bands (ev): -1.4190 11.7924 19.3974 19.3974 22.9601 23.3429 k =-0.3750 0.3750-0.3750 ( 99 PWs) bands (ev): 0.7474 7.4150 19.3066 19.3066 21.3013 21.3013 k = 0.5000-0.5000 0.5000 ( 108 PWs) bands (ev): 3.5960 3.8204 19.9001 19.9001 19.9676 19.9676 k = 0.0000 0.2500 0.0000 ( 109 PWs) bands (ev): -2.5961 18.3812 18.3812 18.5812 21.4901 23.2599 k =-0.1250 0.3750-0.1250 ( 105 PWs) bands (ev): -1.5644 13.6748 17.3095 18.8469 20.1252 22.7026 k =-0.2500 0.5000-0.2500 ( 100 PWs) bands (ev): 0.3186 9.1431 16.9629 17.6721 18.7362 24.8910 k = 0.6250-0.3750 0.6250 ( 103 PWs) bands (ev): 3.0032 5.2359 16.0321 17.3396 19.1718 23.3122 k = 0.5000-0.2500 0.5000 ( 103 PWs) bands (ev): 2.0234 6.4568 15.1470 18.4486 20.3705 22.4447 k = 0.3750-0.1250 0.3750 ( 100 PWs) bands (ev): -0.4006 10.5634 15.0573 20.2789 22.2920 22.3019 k = 0.2500 0.0000 0.2500 ( 109 PWs) bands (ev): -2.0059 14.8070 16.1747 22.3353 22.5316 23.9984 k = 0.0000 0.5000 0.0000 ( 101 PWs) bands (ev): -0.8350 15.7887 15.9794 15.9794 16.6949 19.6306 k =-0.1250 0.6250-0.1250 ( 102 PWs) bands (ev): 0.7486 11.5554 13.9821 15.3799 16.8434 20.9947 k = 0.7500-0.2500 0.7500 ( 104 PWs) bands (ev): 3.1399 7.5224 12.0333 15.5079 17.2172 24.6969 k = 0.6250-0.1250 0.6250 ( 101 PWs) bands (ev): 4.1108 6.2840 10.9032 16.3668 18.2371 26.3747 k = 0.5000 0.0000 0.5000 ( 97 PWs) bands (ev): 1.4602 9.5233 11.1705 17.9587 19.9901 25.7823 k = 0.0000 0.7500 0.0000 ( 104 PWs) bands (ev): 2.0193 10.9280 14.0599 14.5358 14.5358 18.2073 k = 0.8750-0.1250 0.8750 ( 104 PWs) bands (ev): 4.0826 8.6646 10.5468 14.4191 15.7418 20.0604 k = 0.7500 0.0000 0.7500 ( 102 PWs) bands (ev): 6.3734 6.8680 7.9531 15.0263 16.6761 24.2859 k = 0.0000-1.0000 0.0000 ( 108 PWs) bands (ev): 5.3325 6.6439 13.4765 14.0564 14.0564 17.6955 k =-0.2500 0.5000 0.0000 ( 104 PWs) bands (ev): -0.2568 12.1645 13.7103 17.2562 20.6549 22.4779 k = 0.6250-0.3750 0.8750 ( 103 PWs) bands (ev): 1.8825 8.4270 12.9756 15.1044 21.3119 23.4588 k = 0.5000-0.2500 0.7500 ( 102 PWs) bands (ev): 4.6529 4.9630 13.3015 13.9662 21.8095 22.3651 k = 0.7500-0.2500 1.0000 ( 102 PWs) bands (ev): 2.5828 10.5751 11.2912 12.4301 19.1123 21.2515 k = 0.6250-0.1250 0.8750 ( 104 PWs) bands (ev): 5.1679 7.3416 9.7863 12.0725 20.3589 24.5662 k = 0.5000 0.0000 0.7500 ( 108 PWs) bands (ev): 4.2441 7.9414 9.5099 13.1697 21.6040 24.9646 k =-0.2500-1.0000 0.0000 ( 104 PWs) bands (ev): 5.8516 7.2029 10.0447 11.7575 18.5868 20.8034 k =-0.5000-1.0000 0.0000 ( 108 PWs) bands (ev): 7.4165 7.4165 8.3728 9.6366 24.4642 24.4643 the Fermi energy is 8.1818 ev ! total energy = -4.18660012 Ry Harris-Foulkes estimate = -4.18660012 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93990530 Ry hartree contribution = 0.01009311 Ry xc contribution = -1.63485444 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00009044 Ry convergence has been achieved in 4 iterations Writing output data file al.save init_run : 0.01s CPU 0.02s WALL ( 1 calls) electrons : 0.14s CPU 0.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.11s CPU 0.15s WALL ( 5 calls) sum_band : 0.02s CPU 0.03s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 319 calls) cegterg : 0.11s CPU 0.15s WALL ( 145 calls) Called by *egterg: h_psi : 0.06s CPU 0.10s WALL ( 461 calls) g_psi : 0.00s CPU 0.00s WALL ( 287 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 403 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 461 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 461 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.07s CPU 0.10s WALL ( 5496 calls) davcio : 0.00s CPU 0.00s WALL ( 464 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 5517 calls) PWSCF : 0.28s CPU 0.34s WALL This run was terminated on: 11: 8:45 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference_1/al.dyn30000644000175000017500000000440212341332531020643 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 -0.500000000 0.500000000 ) 1 1 0.09695160 0.00000000 -0.05128796 0.00000000 0.05128796 0.00000000 -0.05128796 0.00000000 0.09695160 0.00000000 -0.05128796 0.00000000 0.05128796 0.00000000 -0.05128796 0.00000000 0.09695160 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 0.500000000 ) 1 1 0.09695160 0.00000000 0.05128796 0.00000000 0.05128796 0.00000000 0.05128796 0.00000000 0.09695160 0.00000000 0.05128796 0.00000000 0.05128796 0.00000000 0.05128796 0.00000000 0.09695160 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.500000000 0.500000000 ) 1 1 0.09695160 0.00000000 -0.05128796 0.00000000 -0.05128796 0.00000000 -0.05128796 0.00000000 0.09695160 0.00000000 0.05128796 0.00000000 -0.05128796 0.00000000 0.05128796 0.00000000 0.09695160 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.500000000 -0.500000000 ) 1 1 0.09695160 0.00000000 0.05128796 0.00000000 -0.05128796 0.00000000 0.05128796 0.00000000 0.09695160 0.00000000 -0.05128796 0.00000000 -0.05128796 0.00000000 -0.05128796 0.00000000 0.09695160 0.00000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 4.483057 [THz] = 149.538696 [cm-1] ( -0.236929 0.000000 0.558217 -0.000000 0.795147 -0.000000 ) omega( 2) = 4.483057 [THz] = 149.538696 [cm-1] ( 0.781365 0.000000 0.595869 0.000000 -0.185496 0.000000 ) omega( 3) = 9.371097 [THz] = 312.586137 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/al.dyn20000644000175000017500000000713612341332531020651 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 -0.250000000 ) 1 1 0.04987381 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04987381 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.250000000 0.250000000 ) 1 1 0.04987381 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 0.250000000 ) 1 1 0.04987381 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 -0.250000000 ) 1 1 0.04987381 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.250000000 0.250000000 ) 1 1 0.04987381 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.250000000 0.250000000 ) 1 1 0.04987381 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.250000000 -0.250000000 ) 1 1 0.04987381 0.00000000 0.02130076 0.00000000 -0.02130076 0.00000000 0.02130076 0.00000000 0.04987381 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 -0.02130076 0.00000000 0.04987381 0.00000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 3.546233 [THz] = 118.289610 [cm-1] ( 0.408248 -0.000000 -0.408248 0.000000 -0.816497 0.000000 ) omega( 2) = 3.546233 [THz] = 118.289610 [cm-1] ( 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000 ) omega( 3) = 6.379725 [THz] = 212.804717 [cm-1] ( -0.577350 0.000000 0.577350 -0.000000 -0.577350 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/a2F.dos10000644000175000017500000000646512341332531020663 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000137 -0.00000141 -0.00000005 0.00009301 -0.00003691 -0.00003806 -0.00000134 0.00015501 -0.00017087 -0.00017620 -0.00000621 0.00021701 -0.00046887 -0.00048350 -0.00001705 0.00027902 -0.00099653 -0.00102762 -0.00003624 0.00034102 -0.00181945 -0.00187621 -0.00006616 0.00040302 -0.00300326 -0.00309695 -0.00010921 0.00046503 -0.02343424 -0.02346240 -0.00016777 0.00052703 -0.01351679 -0.01355000 -0.00024422 0.00058903 -0.01654696 -0.01723442 -0.00034096 0.00065104 -0.01940326 -0.02116044 -0.00046036 0.00071304 -0.02196862 -0.02533073 -0.00060482 0.00077504 -0.02738996 -0.03124811 -0.00077671 0.00083705 -0.02732005 -0.04124915 -0.00403993 0.00089905 -0.02469611 -0.04148850 -0.00446672 0.00096106 -0.02393755 -0.04111631 -0.00308586 0.00102306 -0.02312862 -0.04064319 -0.00273130 0.00108506 -0.02184622 -0.03936077 -0.00210825 0.00114707 -0.01704061 -0.03710329 -0.00119046 0.00120907 0.00211726 -0.03407858 0.00004837 0.00127107 0.02968848 -0.03842986 0.00163658 0.00133308 0.04051169 -0.03114122 0.00417550 0.00139508 0.07304837 -0.01665868 0.00637621 0.00145708 0.07772712 0.00644041 0.00862251 0.00151909 0.03137610 0.04524201 0.01157233 0.00158109 -0.02084278 0.05290346 0.01620478 0.00164310 -0.10200578 0.05977983 0.02231746 0.00170510 -0.14645868 0.06573550 0.03001799 0.00176710 -0.16091632 0.06857578 0.03944765 0.00182911 -0.11001091 0.08120978 0.05079865 0.00189111 -0.01688648 0.07682458 0.06428086 0.00195311 -0.00045074 0.07292680 0.08203936 0.00201512 0.00000000 0.08052604 0.09686310 0.00207712 0.00000000 0.08753384 0.11304360 0.00213912 0.00000000 0.09180900 0.13354530 0.00220113 0.00000000 0.09251159 0.16005244 0.00226313 0.00000000 0.07409516 0.19288409 0.00232513 0.00000000 0.02878155 0.23428255 0.00238714 0.00000000 0.00159442 0.29853017 0.00244914 0.00000000 0.00000000 0.36323942 0.00251115 0.00000000 0.00000000 0.50639429 0.00257315 0.00000000 0.00000000 0.83292787 0.00263515 0.00000000 0.00000000 1.25863380 0.00269716 0.00000000 0.00000000 0.72986106 0.00275916 0.00000000 0.00000000 0.27150478 0.00282116 0.00000000 0.00000000 0.01861840 0.00288317 0.00000000 0.00000000 -0.01027257 0.00294517 0.00000000 0.00000000 -0.00107772 0.00300717 0.00000000 0.00000000 -0.00003891 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/al.elph.out0000644000175000017500000004506612341332531021537 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 11: 8:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 10 216 216 45 Max 31 31 11 218 218 46 Sum 121 121 43 869 869 181 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points ( 8q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 29 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.27s CPU 0.29s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 7.4446E-24 -3.7616E-37 Pert. # 2: Fermi energy shift (Ry) = -3.4466E-24 3.4481E-37 Pert. # 3: Fermi energy shift (Ry) = -8.2718E-25 5.6424E-37 iter # 1 total cpu time : 0.4 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-08 Pert. # 1: Fermi energy shift (Ry) = -2.2058E-24 -3.6734E-40 Pert. # 2: Fermi energy shift (Ry) = -2.0680E-24 -6.1224E-41 Pert. # 3: Fermi energy shift (Ry) = -1.4476E-24 0.0000E+00 iter # 2 total cpu time : 0.5 secs av.it.: 5.8 thresh= 1.122E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.308E-09 Pert. # 1: Fermi energy shift (Ry) = 6.3417E-24 -1.6224E-39 Pert. # 2: Fermi energy shift (Ry) = 5.6524E-24 1.1020E-39 Pert. # 3: Fermi energy shift (Ry) = -4.1359E-24 -4.2857E-40 iter # 3 total cpu time : 0.6 secs av.it.: 5.4 thresh= 3.617E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.186300 [THz] = 6.214301 [cm-1] omega( 2) = 0.186300 [THz] = 6.214301 [cm-1] omega( 3) = 0.186300 [THz] = 6.214301 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 6.2 [cm-1] --> T_1u G_15 G_4- I electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0000 gamma= 0.03 GHz lambda( 2)= 0.0000 gamma= 0.03 GHz lambda( 3)= 0.0000 gamma= 0.02 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0000 gamma= 0.09 GHz lambda( 2)= 0.0000 gamma= 0.09 GHz lambda( 3)= 0.0000 gamma= 0.08 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0000 gamma= 0.18 GHz lambda( 2)= 0.0000 gamma= 0.18 GHz lambda( 3)= 0.0000 gamma= 0.16 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0000 gamma= 0.27 GHz lambda( 2)= 0.0000 gamma= 0.27 GHz lambda( 3)= 0.0000 gamma= 0.25 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0000 gamma= 0.38 GHz lambda( 2)= 0.0000 gamma= 0.38 GHz lambda( 3)= 0.0000 gamma= 0.35 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0000 gamma= 0.50 GHz lambda( 2)= 0.0000 gamma= 0.50 GHz lambda( 3)= 0.0000 gamma= 0.48 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0000 gamma= 0.64 GHz lambda( 2)= 0.0000 gamma= 0.63 GHz lambda( 3)= 0.0000 gamma= 0.61 GHz Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 35, 6) NL pseudopotentials 0.00 Mb ( 35, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 217) G-vector shells 0.00 Mb ( 29) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 35, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_2/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 0.0 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.8 total cpu time spent up to now is 1.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 4.82s CPU 5.40s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.5 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.964E-02 Maximum CPU time exceeded max_seconds = 3.00 elapsed seconds = 5.30 PHONON : 4.89s CPU 5.53s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 2 calls) phq_init : 0.02s CPU 0.03s WALL ( 2 calls) phq_init : 0.02s CPU 0.03s WALL ( 2 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 2 calls) DYNAMICAL MATRIX: dynmat0 : 0.01s CPU 0.01s WALL ( 2 calls) phqscf : 0.32s CPU 0.49s WALL ( 2 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.32s CPU 0.49s WALL ( 3 calls) solve_linter : 0.31s CPU 0.48s WALL ( 2 calls) drhodv : 0.00s CPU 0.00s WALL ( 1 calls) dynmat0 : 0.01s CPU 0.01s WALL ( 2 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 2 calls) d2ionq : 0.00s CPU 0.00s WALL ( 2 calls) dynmat_us : 0.00s CPU 0.01s WALL ( 2 calls) phqscf : 0.32s CPU 0.49s WALL ( 4 calls) solve_linter : 0.31s CPU 0.48s WALL ( 3 calls) solve_linter : 0.31s CPU 0.48s WALL ( 4 calls) dvqpsi_us : 0.04s CPU 0.06s WALL ( 207 calls) ortho : 0.00s CPU 0.01s WALL ( 381 calls) cgsolve : 0.12s CPU 0.23s WALL ( 381 calls) incdrhoscf : 0.01s CPU 0.03s WALL ( 381 calls) vpsifft : 0.02s CPU 0.01s WALL ( 174 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 10 calls) mix_pot : 0.00s CPU 0.00s WALL ( 4 calls) ef_shift : 0.00s CPU 0.00s WALL ( 4 calls) localdos : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.06s CPU 0.06s WALL ( 4 calls) dvqpsi_us : 0.04s CPU 0.06s WALL ( 207 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 207 calls) cgsolve : 0.12s CPU 0.23s WALL ( 381 calls) ch_psi : 0.11s CPU 0.21s WALL ( 1971 calls) ch_psi : 0.11s CPU 0.21s WALL ( 1971 calls) h_psiq : 0.09s CPU 0.18s WALL ( 1971 calls) last : 0.02s CPU 0.02s WALL ( 1971 calls) h_psiq : 0.09s CPU 0.18s WALL ( 1971 calls) firstfft : 0.04s CPU 0.07s WALL ( 3323 calls) secondfft : 0.04s CPU 0.07s WALL ( 3323 calls) add_vuspsi : 0.00s CPU 0.02s WALL ( 5778 calls) incdrhoscf : 0.01s CPU 0.03s WALL ( 381 calls) General routines calbec : 0.03s CPU 0.06s WALL ( 9616 calls) fft : 0.00s CPU 0.00s WALL ( 56 calls) ffts : 0.00s CPU 0.01s WALL ( 262 calls) fftw : 0.53s CPU 0.81s WALL ( 44188 calls) davcio : 0.00s CPU 0.02s WALL ( 2369 calls) write_rec : 0.01s CPU 0.01s WALL ( 5 calls) PHONON : 4.89s CPU 5.53s WALL This run was terminated on: 11: 8:52 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference_1/q2r.out0000644000175000017500000001244412341332531020712 0ustar mbamba Program Q2R v.5.0.2 starts on 25Jan2013 at 11: 9:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 reading grid info from file al.dyn0 reading force constants from file al.dyn1 Dielectric Tensor not found nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file al.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= -0.25000000 0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 reading force constants from file al.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= 0.50000000 0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 reading force constants from file al.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.50000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.00000000 0.00000000 -0.50000000 q= -0.50000000 0.00000000 0.00000000 reading force constants from file al.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= -0.75000000 0.75000000 -0.25000000 q= 0.75000000 0.25000000 0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 0.75000000 0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.75000000 -0.75000000 0.25000000 q= 0.25000000 0.75000000 0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= 0.75000000 0.75000000 0.25000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.75000000 -0.75000000 -0.25000000 reading force constants from file al.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= -0.50000000 0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= 0.50000000 -0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 0.50000000 reading force constants from file al.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= -1.00000000 0.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 reading force constants from file al.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.00000000 1.00000000 0.50000000 q= 0.00000000 -1.00000000 -0.50000000 q= 0.50000000 1.00000000 0.00000000 q= -1.00000000 -0.50000000 0.00000000 q= 0.00000000 -0.50000000 -1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Preparing gamma for a2F Broadening = 0.005 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.010 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.015 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.020 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.025 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.030 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.035 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.040 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.045 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Broadening = 0.050 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.04s CPU 0.04s WALL This run was terminated on: 11: 9:41 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference_1/lambda0000644000175000017500000000115112341332531020611 0ustar mbamba Electron-phonon coupling constant, lambda Broadening 0.0050 lambda 0.2081 dos(Ef) 1.3388 Broadening 0.0100 lambda 0.3889 dos(Ef) 1.8818 Broadening 0.0150 lambda 0.4003 dos(Ef) 2.1232 Broadening 0.0200 lambda 0.3787 dos(Ef) 2.2498 Broadening 0.0250 lambda 0.3590 dos(Ef) 2.3298 Broadening 0.0300 lambda 0.3493 dos(Ef) 2.3960 Broadening 0.0350 lambda 0.3476 dos(Ef) 2.4552 Broadening 0.0400 lambda 0.3501 dos(Ef) 2.5079 Broadening 0.0450 lambda 0.3541 dos(Ef) 2.5530 Broadening 0.0500 lambda 0.3579 dos(Ef) 2.5896 PHonon/examples/Recover_example/reference_1/al.elph.out10000644000175000017500000025733612341332531021625 0ustar mbamba Program PHONON v.5.0.2 starts on 25Jan2013 at 11: 8:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 10 216 216 45 Max 31 31 11 218 218 46 Sum 121 121 43 869 869 181 7 / 8 q-points for this run, from 2 to 8: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 -0.250000000 0.250000000 -0.250000000 3 0.500000000 -0.500000000 0.500000000 4 0.000000000 0.500000000 0.000000000 5 0.750000000 -0.250000000 0.750000000 6 0.500000000 0.000000000 0.500000000 7 0.000000000 -1.000000000 0.000000000 8 -0.500000000 -1.000000000 0.000000000 Calculation of q = -0.2500000 0.2500000 -0.2500000 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 240 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 2 modes -E L_3 To be done PHONON : 0.84s CPU 0.92s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 2 total cpu time : 1.0 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.969E-01 iter # 3 total cpu time : 1.1 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.900E-07 iter # 4 total cpu time : 1.3 secs av.it.: 5.7 thresh= 6.245E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.818E-09 iter # 5 total cpu time : 1.4 secs av.it.: 5.7 thresh= 4.264E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-09 iter # 6 total cpu time : 1.5 secs av.it.: 4.2 thresh= 5.802E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.102E-09 iter # 7 total cpu time : 1.6 secs av.it.: 4.2 thresh= 8.427E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.0 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-08 iter # 2 total cpu time : 2.2 secs av.it.: 6.2 thresh= 1.809E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.052E-09 iter # 3 total cpu time : 2.4 secs av.it.: 5.8 thresh= 5.524E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.973E-12 End of self-consistent calculation Convergence has been achieved Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** omega( 1) = 3.546233 [THz] = 118.289610 [cm-1] omega( 2) = 3.546233 [THz] = 118.289610 [cm-1] omega( 3) = 6.379725 [THz] = 212.804717 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: omega( 1 - 2) = 118.3 [cm-1] --> E L_3 omega( 3 - 3) = 212.8 [cm-1] --> A_1 L_1 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0022 gamma= 0.04 GHz lambda( 2)= 0.0022 gamma= 0.04 GHz lambda( 3)= 0.0280 gamma= 1.46 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0198 gamma= 0.45 GHz lambda( 2)= 0.0206 gamma= 0.46 GHz lambda( 3)= 0.2276 gamma= 16.65 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0244 gamma= 0.62 GHz lambda( 2)= 0.0249 gamma= 0.63 GHz lambda( 3)= 0.2237 gamma= 18.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0279 gamma= 0.75 GHz lambda( 2)= 0.0277 gamma= 0.75 GHz lambda( 3)= 0.1993 gamma= 17.43 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0318 gamma= 0.89 GHz lambda( 2)= 0.0316 gamma= 0.88 GHz lambda( 3)= 0.1861 gamma= 16.85 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0361 gamma= 1.04 GHz lambda( 2)= 0.0358 gamma= 1.03 GHz lambda( 3)= 0.1841 gamma= 17.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0403 gamma= 1.19 GHz lambda( 2)= 0.0401 gamma= 1.18 GHz lambda( 3)= 0.1894 gamma= 18.08 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0443 gamma= 1.33 GHz lambda( 2)= 0.0440 gamma= 1.33 GHz lambda( 3)= 0.1988 gamma= 19.38 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0479 gamma= 1.47 GHz lambda( 2)= 0.0475 gamma= 1.46 GHz lambda( 3)= 0.2100 gamma= 20.84 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0511 gamma= 1.59 GHz lambda( 2)= 0.0506 gamma= 1.57 GHz lambda( 3)= 0.2214 gamma= 22.29 GHz Number of q in the star = 8 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 5 -0.250000000 -0.250000000 -0.250000000 6 -0.250000000 -0.250000000 0.250000000 7 -0.250000000 0.250000000 0.250000000 8 0.250000000 0.250000000 -0.250000000 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 31, 6) NL pseudopotentials 0.00 Mb ( 31, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 218) G-vector shells 0.00 Mb ( 30) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 31, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_3/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 5.3 secs per-process dynamical memory: 5.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.9 total cpu time spent up to now is 6.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 130 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u L_2' To be done Representation 2 2 modes -E_u L_3' To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.74s CPU 6.54s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-04 iter # 2 total cpu time : 6.7 secs av.it.: 5.6 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.931E-04 iter # 3 total cpu time : 6.7 secs av.it.: 5.1 thresh= 1.712E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.128E-09 iter # 4 total cpu time : 6.8 secs av.it.: 5.6 thresh= 7.828E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.986E-10 iter # 5 total cpu time : 7.0 secs av.it.: 5.0 thresh= 1.728E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.681E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.2 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.599E-08 iter # 2 total cpu time : 7.3 secs av.it.: 6.0 thresh= 1.897E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.148E-09 iter # 3 total cpu time : 7.4 secs av.it.: 5.6 thresh= 5.611E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.783E-11 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** omega( 1) = 4.483057 [THz] = 149.538696 [cm-1] omega( 2) = 4.483057 [THz] = 149.538696 [cm-1] omega( 3) = 9.371097 [THz] = 312.586137 [cm-1] ************************************************************************** Mode symmetry, D_3d (-3m) point group: omega( 1 - 2) = 149.5 [cm-1] --> E_u L_3' omega( 3 - 3) = 312.6 [cm-1] --> A_2u L_2' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0000 gamma= 0.00 GHz lambda( 2)= 0.0000 gamma= 0.00 GHz lambda( 3)= 0.0000 gamma= 0.00 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0258 gamma= 0.93 GHz lambda( 2)= 0.0286 gamma= 1.03 GHz lambda( 3)= 0.0408 gamma= 6.44 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0598 gamma= 2.44 GHz lambda( 2)= 0.0658 gamma= 2.68 GHz lambda( 3)= 0.1024 gamma= 18.23 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0708 gamma= 3.06 GHz lambda( 2)= 0.0767 gamma= 3.31 GHz lambda( 3)= 0.1288 gamma= 24.30 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0768 gamma= 3.43 GHz lambda( 2)= 0.0813 gamma= 3.64 GHz lambda( 3)= 0.1445 gamma= 28.24 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0809 gamma= 3.72 GHz lambda( 2)= 0.0840 gamma= 3.86 GHz lambda( 3)= 0.1539 gamma= 30.92 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0839 gamma= 3.95 GHz lambda( 2)= 0.0856 gamma= 4.03 GHz lambda( 3)= 0.1592 gamma= 32.78 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0861 gamma= 4.15 GHz lambda( 2)= 0.0868 gamma= 4.18 GHz lambda( 3)= 0.1628 gamma= 34.24 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0879 gamma= 4.31 GHz lambda( 2)= 0.0878 gamma= 4.30 GHz lambda( 3)= 0.1656 gamma= 35.45 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0891 gamma= 4.43 GHz lambda( 2)= 0.0884 gamma= 4.39 GHz lambda( 3)= 0.1678 gamma= 36.43 GHz Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 0.500000000 3 -0.500000000 0.500000000 0.500000000 4 0.500000000 0.500000000 -0.500000000 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 13 216 216 64 Max 31 31 14 218 218 65 Sum 121 121 55 869 869 259 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 32, 6) NL pseudopotentials 0.00 Mb ( 32, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 217) G-vector shells 0.00 Mb ( 29) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 32, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_4/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.3 total cpu time spent up to now is 7.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 200 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_1 G_1 D_1 To be done Representation 2 2 modes -E G_5 D_5 To be done Alpha used in Ewald sum = 0.7000 PHONON : 11.02s CPU 11.96s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.1 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.781E-03 iter # 2 total cpu time : 12.2 secs av.it.: 4.6 thresh= 8.821E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.718E-01 iter # 3 total cpu time : 12.3 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.976E-08 iter # 4 total cpu time : 12.4 secs av.it.: 5.8 thresh= 2.231E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.013E-09 iter # 5 total cpu time : 12.5 secs av.it.: 5.1 thresh= 3.182E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.650E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 12.7 secs av.it.: 3.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.890E-08 iter # 2 total cpu time : 13.0 secs av.it.: 6.3 thresh= 2.982E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.107E-09 iter # 3 total cpu time : 13.2 secs av.it.: 5.7 thresh= 5.574E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-10 iter # 4 total cpu time : 13.4 secs av.it.: 5.5 thresh= 1.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.689E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 -0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 4.263857 [THz] = 142.226949 [cm-1] omega( 2) = 4.263857 [THz] = 142.226949 [cm-1] omega( 3) = 6.784685 [THz] = 226.312720 [cm-1] ************************************************************************** Mode symmetry, C_4v (4mm) point group: omega( 1 - 2) = 142.2 [cm-1] --> E G_5 D_5 omega( 3 - 3) = 226.3 [cm-1] --> A_1 G_1 D_1 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0003 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.01 GHz lambda( 3)= 0.0020 gamma= 0.12 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0536 gamma= 1.75 GHz lambda( 2)= 0.0597 gamma= 1.95 GHz lambda( 3)= 0.0614 gamma= 5.08 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0937 gamma= 3.45 GHz lambda( 2)= 0.1031 gamma= 3.80 GHz lambda( 3)= 0.0906 gamma= 8.46 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.1019 gamma= 3.98 GHz lambda( 2)= 0.1113 gamma= 4.35 GHz lambda( 3)= 0.1122 gamma= 11.10 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.1059 gamma= 4.28 GHz lambda( 2)= 0.1147 gamma= 4.64 GHz lambda( 3)= 0.1434 gamma= 14.69 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.1118 gamma= 4.65 GHz lambda( 2)= 0.1198 gamma= 4.98 GHz lambda( 3)= 0.1742 gamma= 18.34 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.1193 gamma= 5.08 GHz lambda( 2)= 0.1264 gamma= 5.39 GHz lambda( 3)= 0.1990 gamma= 21.47 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.1271 gamma= 5.53 GHz lambda( 2)= 0.1332 gamma= 5.80 GHz lambda( 3)= 0.2181 gamma= 24.04 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.1342 gamma= 5.95 GHz lambda( 2)= 0.1395 gamma= 6.18 GHz lambda( 3)= 0.2327 gamma= 26.12 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.1402 gamma= 6.30 GHz lambda( 2)= 0.1447 gamma= 6.50 GHz lambda( 3)= 0.2439 gamma= 27.77 GHz Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 0.000000000 -0.500000000 0.000000000 3 0.500000000 0.000000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 -0.500000000 0.000000000 0.000000000 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 15 217 217 84 Max 31 31 16 218 218 87 Sum 121 121 61 869 869 339 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 31, 6) NL pseudopotentials 0.00 Mb ( 31, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 217) G-vector shells 0.00 Mb ( 30) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 31, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_5/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 7.8 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.6 total cpu time spent up to now is 11.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 576 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 19.46s CPU 20.98s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 21.3 secs av.it.: 4.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.596E-04 iter # 2 total cpu time : 21.6 secs av.it.: 5.5 thresh= 1.263E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.435E-04 iter # 3 total cpu time : 21.8 secs av.it.: 4.8 thresh= 1.561E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.081E-07 iter # 4 total cpu time : 22.2 secs av.it.: 5.9 thresh= 3.288E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.482E-09 iter # 5 total cpu time : 22.5 secs av.it.: 5.7 thresh= 4.982E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.455E-10 iter # 6 total cpu time : 22.7 secs av.it.: 5.7 thresh= 1.206E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.122E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 23.3 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.276E-05 iter # 2 total cpu time : 23.6 secs av.it.: 5.8 thresh= 5.723E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-05 iter # 3 total cpu time : 23.8 secs av.it.: 5.1 thresh= 6.093E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.528E-07 iter # 4 total cpu time : 24.1 secs av.it.: 5.6 thresh= 6.729E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.913E-09 iter # 5 total cpu time : 24.4 secs av.it.: 5.7 thresh= 4.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.212E-11 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 24.9 secs av.it.: 3.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.858E-07 iter # 2 total cpu time : 25.2 secs av.it.: 5.7 thresh= 6.970E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.220E-08 iter # 3 total cpu time : 25.5 secs av.it.: 4.9 thresh= 1.105E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.254E-10 iter # 4 total cpu time : 25.7 secs av.it.: 4.9 thresh= 3.042E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.210E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 -0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.750000000 0.250000000 0.750000000 9 -0.750000000 0.250000000 0.750000000 10 0.750000000 0.250000000 -0.750000000 11 -0.750000000 0.750000000 0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 0.750000000 0.750000000 -0.250000000 16 0.750000000 -0.750000000 0.250000000 17 -0.750000000 -0.750000000 -0.250000000 18 0.250000000 -0.750000000 0.750000000 19 -0.750000000 -0.750000000 0.250000000 20 0.250000000 0.750000000 0.750000000 21 -0.250000000 -0.750000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 5.408082 [THz] = 180.394197 [cm-1] omega( 2) = 6.807067 [THz] = 227.059320 [cm-1] omega( 3) = 8.776564 [THz] = 292.754675 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: omega( 1 - 1) = 180.4 [cm-1] --> A'' omega( 2 - 2) = 227.1 [cm-1] --> A' omega( 3 - 3) = 292.8 [cm-1] --> A' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0085 gamma= 0.32 GHz lambda( 2)= 0.0226 gamma= 1.34 GHz lambda( 3)= 0.0268 gamma= 2.64 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0616 gamma= 3.24 GHz lambda( 2)= 0.1445 gamma= 12.03 GHz lambda( 3)= 0.1917 gamma= 26.53 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0785 gamma= 4.66 GHz lambda( 2)= 0.1409 gamma= 13.23 GHz lambda( 3)= 0.2175 gamma= 33.97 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0851 gamma= 5.35 GHz lambda( 2)= 0.1222 gamma= 12.16 GHz lambda( 3)= 0.2187 gamma= 36.20 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0860 gamma= 5.59 GHz lambda( 2)= 0.1081 gamma= 11.14 GHz lambda( 3)= 0.2118 gamma= 36.29 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0863 gamma= 5.78 GHz lambda( 2)= 0.1001 gamma= 10.61 GHz lambda( 3)= 0.2049 gamma= 36.11 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0873 gamma= 5.99 GHz lambda( 2)= 0.0965 gamma= 10.48 GHz lambda( 3)= 0.2006 gamma= 36.22 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0887 gamma= 6.21 GHz lambda( 2)= 0.0955 gamma= 10.60 GHz lambda( 3)= 0.1987 gamma= 36.66 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0903 gamma= 6.44 GHz lambda( 2)= 0.0960 gamma= 10.85 GHz lambda( 3)= 0.1987 gamma= 37.31 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0918 gamma= 6.64 GHz lambda( 2)= 0.0972 gamma= 11.14 GHz lambda( 3)= 0.1995 gamma= 38.01 GHz Number of q in the star = 24 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 0.750000000 -0.250000000 -0.750000000 3 -0.750000000 -0.250000000 -0.750000000 4 -0.750000000 -0.250000000 0.750000000 5 -0.750000000 0.250000000 -0.750000000 6 -0.250000000 0.750000000 -0.750000000 7 -0.750000000 0.750000000 -0.250000000 8 0.750000000 0.250000000 0.750000000 9 -0.750000000 0.250000000 0.750000000 10 0.750000000 0.250000000 -0.750000000 11 -0.750000000 0.750000000 0.250000000 12 -0.250000000 0.750000000 0.750000000 13 0.250000000 0.750000000 -0.750000000 14 -0.250000000 -0.750000000 -0.750000000 15 0.750000000 0.750000000 -0.250000000 16 0.750000000 -0.750000000 0.250000000 17 -0.750000000 -0.750000000 -0.250000000 18 0.250000000 -0.750000000 0.750000000 19 -0.750000000 -0.750000000 0.250000000 20 0.250000000 0.750000000 0.750000000 21 -0.250000000 -0.750000000 0.750000000 22 0.750000000 0.750000000 0.250000000 23 0.250000000 -0.750000000 -0.750000000 24 0.750000000 -0.750000000 -0.250000000 Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 15 217 217 76 Max 31 31 16 218 218 77 Sum 121 121 61 869 869 307 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 32, 6) NL pseudopotentials 0.00 Mb ( 32, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 217) G-vector shells 0.00 Mb ( 30) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 32, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_6/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 12.3 secs per-process dynamical memory: 8.3 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 14.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 217 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 328 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 3 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -B_1 D_3 S_3 To be done Representation 3 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 27.90s CPU 31.37s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 31.5 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.687E-04 iter # 2 total cpu time : 31.7 secs av.it.: 5.0 thresh= 2.385E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.937E-03 iter # 3 total cpu time : 31.8 secs av.it.: 4.2 thresh= 4.401E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.011E-08 iter # 4 total cpu time : 32.0 secs av.it.: 6.1 thresh= 2.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.439E-09 iter # 5 total cpu time : 32.2 secs av.it.: 5.4 thresh= 3.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.560E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 32.5 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.047E-06 iter # 2 total cpu time : 32.6 secs av.it.: 5.5 thresh= 2.247E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.433E-07 iter # 3 total cpu time : 32.8 secs av.it.: 5.5 thresh= 5.859E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-09 iter # 4 total cpu time : 32.9 secs av.it.: 5.3 thresh= 5.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-12 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 33.2 secs av.it.: 3.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-07 iter # 2 total cpu time : 33.4 secs av.it.: 5.5 thresh= 4.217E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-08 iter # 3 total cpu time : 33.6 secs av.it.: 5.1 thresh= 1.132E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-10 iter # 4 total cpu time : 33.7 secs av.it.: 5.3 thresh= 1.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.299E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 -0.500000000 -0.500000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 -0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** omega( 1) = 4.869226 [THz] = 162.419897 [cm-1] omega( 2) = 6.532227 [THz] = 217.891650 [cm-1] omega( 3) = 8.528377 [THz] = 284.476049 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: omega( 1 - 1) = 162.4 [cm-1] --> B_2 D_4 S_4 omega( 2 - 2) = 217.9 [cm-1] --> B_1 D_3 S_3 omega( 3 - 3) = 284.5 [cm-1] --> A_1 D_1 S_1 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0232 gamma= 0.70 GHz lambda( 2)= 0.0561 gamma= 3.06 GHz lambda( 3)= 1.3194 gamma= 122.68 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0650 gamma= 2.77 GHz lambda( 2)= 0.0805 gamma= 6.17 GHz lambda( 3)= 0.8786 gamma= 114.83 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0533 gamma= 2.56 GHz lambda( 2)= 0.1118 gamma= 9.67 GHz lambda( 3)= 0.5474 gamma= 80.72 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0426 gamma= 2.17 GHz lambda( 2)= 0.1256 gamma= 11.51 GHz lambda( 3)= 0.3881 gamma= 60.64 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0363 gamma= 1.92 GHz lambda( 2)= 0.1252 gamma= 11.89 GHz lambda( 3)= 0.3072 gamma= 49.71 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0335 gamma= 1.82 GHz lambda( 2)= 0.1246 gamma= 12.16 GHz lambda( 3)= 0.2653 gamma= 44.14 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0326 gamma= 1.81 GHz lambda( 2)= 0.1261 gamma= 12.62 GHz lambda( 3)= 0.2433 gamma= 41.49 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0325 gamma= 1.85 GHz lambda( 2)= 0.1288 gamma= 13.16 GHz lambda( 3)= 0.2312 gamma= 40.28 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0328 gamma= 1.90 GHz lambda( 2)= 0.1315 gamma= 13.68 GHz lambda( 3)= 0.2239 gamma= 39.70 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0332 gamma= 1.95 GHz lambda( 2)= 0.1338 gamma= 14.12 GHz lambda( 3)= 0.2188 gamma= 39.35 GHz Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 0.500000000 3 -0.500000000 0.000000000 -0.500000000 4 0.500000000 0.000000000 -0.500000000 5 0.000000000 0.500000000 -0.500000000 6 -0.500000000 0.500000000 0.000000000 7 0.000000000 0.500000000 0.500000000 8 0.000000000 -0.500000000 -0.500000000 9 0.500000000 0.500000000 0.000000000 10 0.500000000 -0.500000000 0.000000000 11 -0.500000000 -0.500000000 0.000000000 12 0.000000000 -0.500000000 0.500000000 Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 31, 6) NL pseudopotentials 0.00 Mb ( 31, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 218) G-vector shells 0.00 Mb ( 30) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 31, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_7/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 14.8 secs per-process dynamical memory: 8.9 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.5 total cpu time spent up to now is 15.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 118 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 0.7000 PHONON : 33.19s CPU 37.65s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 37.7 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.006E-05 iter # 2 total cpu time : 37.8 secs av.it.: 5.2 thresh= 7.750E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.269E-05 iter # 3 total cpu time : 37.8 secs av.it.: 4.9 thresh= 4.764E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.464E-09 iter # 4 total cpu time : 37.9 secs av.it.: 5.3 thresh= 6.681E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.165E-11 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 38.1 secs av.it.: 3.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.799E-07 iter # 2 total cpu time : 38.2 secs av.it.: 6.1 thresh= 5.291E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.986E-09 iter # 3 total cpu time : 38.3 secs av.it.: 5.7 thresh= 6.314E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-10 iter # 4 total cpu time : 38.4 secs av.it.: 5.5 thresh= 1.927E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.051549 [THz] = 201.857947 [cm-1] omega( 2) = 6.051549 [THz] = 201.857947 [cm-1] omega( 3) = 9.996854 [THz] = 333.459156 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: omega( 1 - 2) = 201.9 [cm-1] --> E_u X_5' M_5' omega( 3 - 3) = 333.5 [cm-1] --> A_2u X_4' M_4' electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0244 gamma= 1.14 GHz lambda( 2)= 0.0244 gamma= 1.14 GHz lambda( 3)= 0.0002 gamma= 0.02 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.1845 gamma= 12.14 GHz lambda( 2)= 0.1845 gamma= 12.14 GHz lambda( 3)= 0.0892 gamma= 16.01 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.1733 gamma= 12.87 GHz lambda( 2)= 0.1732 gamma= 12.86 GHz lambda( 3)= 0.1830 gamma= 37.08 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.1526 gamma= 12.00 GHz lambda( 2)= 0.1523 gamma= 11.98 GHz lambda( 3)= 0.1970 gamma= 42.29 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.1403 gamma= 11.43 GHz lambda( 2)= 0.1398 gamma= 11.39 GHz lambda( 3)= 0.1810 gamma= 40.25 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.1319 gamma= 11.05 GHz lambda( 2)= 0.1313 gamma= 11.00 GHz lambda( 3)= 0.1623 gamma= 37.10 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.1254 gamma= 10.77 GHz lambda( 2)= 0.1248 gamma= 10.71 GHz lambda( 3)= 0.1494 gamma= 35.01 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.1205 gamma= 10.57 GHz lambda( 2)= 0.1198 gamma= 10.51 GHz lambda( 3)= 0.1427 gamma= 34.16 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.1170 gamma= 10.44 GHz lambda( 2)= 0.1162 gamma= 10.38 GHz lambda( 3)= 0.1400 gamma= 34.10 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.1146 gamma= 10.38 GHz lambda( 2)= 0.1138 gamma= 10.30 GHz lambda( 3)= 0.1392 gamma= 34.40 GHz Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 -1.000000000 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 29 15 216 216 82 Max 31 31 16 218 218 83 Sum 121 121 61 869 869 331 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 32, 6) NL pseudopotentials 0.00 Mb ( 32, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 218) G-vector shells 0.00 Mb ( 30) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 32, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) The potential is recalculated from file : /scratch/tmp/_ph0/al.q_8/al.save/charge-density.dat Starting wfc are 4 atomic + 2 random wfc total cpu time spent up to now is 15.7 secs per-process dynamical memory: 8.9 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 3.33E-10, avg # of iterations = 13.2 total cpu time spent up to now is 16.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.1818 ev Writing output data file al.save bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry convergence threshold = 1.0E-10 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 8 Sym.Ops. (no q -> -q+G ) G cutoff = 85.4897 ( 218 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 174 Methfessel-Paxton smearing, width (Ry)= 0.0500 PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -B_2 X_3 W_2 To be done Representation 2 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 37.83s CPU 42.84s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 42.9 secs av.it.: 3.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.155E-06 iter # 2 total cpu time : 43.0 secs av.it.: 5.7 thresh= 2.856E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.193E-06 iter # 3 total cpu time : 43.1 secs av.it.: 5.5 thresh= 1.092E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.327E-09 iter # 4 total cpu time : 43.2 secs av.it.: 5.5 thresh= 5.768E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.691E-12 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 43.5 secs av.it.: 4.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.596E-06 iter # 2 total cpu time : 43.6 secs av.it.: 6.2 thresh= 2.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.959E-07 iter # 3 total cpu time : 43.8 secs av.it.: 6.0 thresh= 9.465E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.913E-10 iter # 4 total cpu time : 44.0 secs av.it.: 5.9 thresh= 2.986E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.245E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 0.500000000 3 0.000000000 -1.000000000 -0.500000000 4 0.500000000 1.000000000 0.000000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.511807 [THz] = 217.210514 [cm-1] omega( 2) = 7.822905 [THz] = 260.944024 [cm-1] omega( 3) = 7.822905 [THz] = 260.944024 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: omega( 1 - 1) = 217.2 [cm-1] --> B_2 X_3 W_2 omega( 2 - 3) = 260.9 [cm-1] --> E X_5 W_3 electron-phonon interaction ... Gaussian Broadening: 0.005 Ry, ngauss= 0 DOS = 1.338761 states/spin/Ry/Unit Cell at Ef= 8.321711 eV lambda( 1)= 0.0002 gamma= 0.01 GHz lambda( 2)= 0.0004 gamma= 0.03 GHz lambda( 3)= 0.0004 gamma= 0.03 GHz Gaussian Broadening: 0.010 Ry, ngauss= 0 DOS = 1.881758 states/spin/Ry/Unit Cell at Ef= 8.327076 eV lambda( 1)= 0.0325 gamma= 2.48 GHz lambda( 2)= 0.0616 gamma= 6.77 GHz lambda( 3)= 0.0616 gamma= 6.77 GHz Gaussian Broadening: 0.015 Ry, ngauss= 0 DOS = 2.123243 states/spin/Ry/Unit Cell at Ef= 8.328549 eV lambda( 1)= 0.0675 gamma= 5.80 GHz lambda( 2)= 0.1048 gamma= 13.00 GHz lambda( 3)= 0.1047 gamma= 12.99 GHz Gaussian Broadening: 0.020 Ry, ngauss= 0 DOS = 2.249755 states/spin/Ry/Unit Cell at Ef= 8.324248 eV lambda( 1)= 0.0729 gamma= 6.64 GHz lambda( 2)= 0.1110 gamma= 14.60 GHz lambda( 3)= 0.1108 gamma= 14.57 GHz Gaussian Broadening: 0.025 Ry, ngauss= 0 DOS = 2.329819 states/spin/Ry/Unit Cell at Ef= 8.317790 eV lambda( 1)= 0.0707 gamma= 6.67 GHz lambda( 2)= 0.1125 gamma= 15.32 GHz lambda( 3)= 0.1121 gamma= 15.27 GHz Gaussian Broadening: 0.030 Ry, ngauss= 0 DOS = 2.396041 states/spin/Ry/Unit Cell at Ef= 8.311225 eV lambda( 1)= 0.0683 gamma= 6.63 GHz lambda( 2)= 0.1165 gamma= 16.31 GHz lambda( 3)= 0.1160 gamma= 16.25 GHz Gaussian Broadening: 0.035 Ry, ngauss= 0 DOS = 2.455234 states/spin/Ry/Unit Cell at Ef= 8.305190 eV lambda( 1)= 0.0673 gamma= 6.69 GHz lambda( 2)= 0.1233 gamma= 17.69 GHz lambda( 3)= 0.1228 gamma= 17.62 GHz Gaussian Broadening: 0.040 Ry, ngauss= 0 DOS = 2.507879 states/spin/Ry/Unit Cell at Ef= 8.299884 eV lambda( 1)= 0.0678 gamma= 6.88 GHz lambda( 2)= 0.1320 gamma= 19.34 GHz lambda( 3)= 0.1315 gamma= 19.27 GHz Gaussian Broadening: 0.045 Ry, ngauss= 0 DOS = 2.552970 states/spin/Ry/Unit Cell at Ef= 8.295339 eV lambda( 1)= 0.0694 gamma= 7.18 GHz lambda( 2)= 0.1411 gamma= 21.04 GHz lambda( 3)= 0.1406 gamma= 20.97 GHz Gaussian Broadening: 0.050 Ry, ngauss= 0 DOS = 2.589584 states/spin/Ry/Unit Cell at Ef= 8.291481 eV lambda( 1)= 0.0716 gamma= 7.51 GHz lambda( 2)= 0.1494 gamma= 22.61 GHz lambda( 3)= 0.1489 gamma= 22.53 GHz Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 0.500000000 3 0.000000000 -1.000000000 -0.500000000 4 0.500000000 1.000000000 0.000000000 5 -1.000000000 -0.500000000 0.000000000 6 0.000000000 -0.500000000 -1.000000000 init_run : 0.04s CPU 0.05s WALL ( 6 calls) electrons : 7.97s CPU 9.43s WALL ( 6 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 6 calls) potinit : 0.01s CPU 0.01s WALL ( 6 calls) Called by electrons: c_bands : 7.90s CPU 9.35s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.28s WALL ( 17728 calls) cegterg : 7.28s CPU 8.46s WALL ( 1603 calls) Called by *egterg: h_psi : 3.85s CPU 4.96s WALL ( 23751 calls) g_psi : 0.04s CPU 0.06s WALL ( 20622 calls) cdiaghg : 2.85s CPU 2.90s WALL ( 22148 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.20s WALL ( 90935 calls) General routines calbec : 0.88s CPU 1.05s WALL ( 176825 calls) fft : 0.01s CPU 0.01s WALL ( 294 calls) ffts : 0.04s CPU 0.06s WALL ( 2577 calls) fftw : 8.38s CPU 10.75s WALL ( 568496 calls) davcio : 0.06s CPU 0.44s WALL ( 66832 calls) Parallel routines fft_scatter : 2.60s CPU 3.49s WALL ( 571367 calls) PHONON : 41.52s CPU 46.99s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 7 calls) phq_init : 0.13s CPU 0.16s WALL ( 7 calls) phq_init : 0.13s CPU 0.16s WALL ( 7 calls) init_vloc : 0.00s CPU 0.00s WALL ( 8 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 8 calls) DYNAMICAL MATRIX: dynmat0 : 0.06s CPU 0.07s WALL ( 6 calls) phqscf : 9.96s CPU 13.85s WALL ( 7 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 7 calls) phqscf : 9.96s CPU 13.85s WALL ( 7 calls) solve_linter : 9.83s CPU 13.67s WALL ( 16 calls) drhodv : 0.10s CPU 0.15s WALL ( 16 calls) dynmat0 : 0.06s CPU 0.07s WALL ( 6 calls) dynmat_us : 0.05s CPU 0.07s WALL ( 6 calls) d2ionq : 0.00s CPU 0.00s WALL ( 6 calls) dynmat_us : 0.05s CPU 0.07s WALL ( 6 calls) phqscf : 9.96s CPU 13.85s WALL ( 7 calls) solve_linter : 9.83s CPU 13.67s WALL ( 16 calls) solve_linter : 9.83s CPU 13.67s WALL ( 16 calls) dvqpsi_us : 0.55s CPU 0.79s WALL ( 2529 calls) ortho : 0.15s CPU 0.18s WALL ( 11659 calls) cgsolve : 5.68s CPU 8.00s WALL ( 11659 calls) incdrhoscf : 0.68s CPU 1.00s WALL ( 11659 calls) vpsifft : 0.54s CPU 0.78s WALL ( 9130 calls) dv_of_drho : 0.01s CPU 0.01s WALL ( 88 calls) mix_pot : 0.00s CPU 0.02s WALL ( 70 calls) psymdvscf : 0.12s CPU 0.12s WALL ( 70 calls) dvqpsi_us : 0.55s CPU 0.79s WALL ( 2529 calls) dvqpsi_us_on : 0.05s CPU 0.06s WALL ( 2529 calls) cgsolve : 5.68s CPU 8.00s WALL ( 11659 calls) ch_psi : 5.17s CPU 7.34s WALL ( 67184 calls) ch_psi : 5.17s CPU 7.34s WALL ( 67184 calls) h_psiq : 4.43s CPU 6.28s WALL ( 67184 calls) last : 0.63s CPU 0.82s WALL ( 67184 calls) h_psiq : 4.43s CPU 6.28s WALL ( 67184 calls) firstfft : 1.73s CPU 2.43s WALL ( 114582 calls) secondfft : 1.79s CPU 2.40s WALL ( 114582 calls) add_vuspsi : 0.08s CPU 0.20s WALL ( 90935 calls) incdrhoscf : 0.68s CPU 1.00s WALL ( 11659 calls) General routines calbec : 0.88s CPU 1.05s WALL ( 176825 calls) fft : 0.01s CPU 0.01s WALL ( 294 calls) ffts : 0.04s CPU 0.06s WALL ( 2577 calls) fftw : 8.38s CPU 10.75s WALL ( 568496 calls) davcio : 0.06s CPU 0.44s WALL ( 66832 calls) write_rec : 0.10s CPU 0.11s WALL ( 86 calls) PHONON : 41.52s CPU 46.99s WALL This run was terminated on: 11: 9:40 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference_1/a2F.dos70000644000175000017500000000646512341332531020671 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000009 -0.00000006 0.00000004 0.00009301 -0.00000230 -0.00000162 0.00000095 0.00015501 -0.00001066 -0.00000749 0.00000438 0.00021701 -0.00002925 -0.00002054 0.00001201 0.00027902 -0.00006217 -0.00004365 0.00002552 0.00034102 -0.00011351 -0.00007970 0.00004660 0.00040302 -0.00018737 -0.00013156 0.00007691 0.00046503 -0.00110603 -0.00100741 0.00011815 0.00052703 -0.00052399 -0.00032680 0.00017199 0.00058903 -0.00063578 -0.00031110 0.00024012 0.00065104 -0.00072517 -0.00024237 0.00032421 0.00071304 -0.00077664 -0.00011496 0.00042594 0.00077504 -0.00104004 0.00011501 0.00054700 0.00083705 -0.00004533 0.00015695 0.00175913 0.00089905 0.00087502 0.00043795 0.00198262 0.00096106 0.00167839 0.00119606 0.00216719 0.00102306 0.00250995 0.00220789 0.00275971 0.00108506 0.00345437 0.00359174 0.00345024 0.00114707 0.00544012 0.00531197 0.00424741 0.00120907 0.01019188 0.00743687 0.00515985 0.00127107 0.01787450 0.01130832 0.00619793 0.00133308 0.02656898 0.01521805 0.00813491 0.00139508 0.05402179 0.02266957 0.00997918 0.00145708 0.06961978 0.03274210 0.01175128 0.00151909 0.08163085 0.04683796 0.01340604 0.00158109 0.08658283 0.05256890 0.01562015 0.00164310 0.09483404 0.06132155 0.01838683 0.00170510 0.09780239 0.07053197 0.02162355 0.00176710 0.10285504 0.08060816 0.02535461 0.00182911 0.08130272 0.09552230 0.02960252 0.00189111 0.01430647 0.11116376 0.03441379 0.00195311 0.00081382 0.12911749 0.04188939 0.00201512 0.00000000 0.12597309 0.04865151 0.00207712 0.00000000 0.12914932 0.05582088 0.00213912 0.00000000 0.13200746 0.06504684 0.00220113 0.00000000 0.15393984 0.07653128 0.00226313 0.00000000 0.12277368 0.09018444 0.00232513 0.00000000 0.06429294 0.10659892 0.00238714 0.00000000 0.02024500 0.13355912 0.00244914 0.00000000 0.00000000 0.16902866 0.00251115 0.00000000 0.00000000 0.26853826 0.00257315 0.00000000 0.00000000 0.47953972 0.00263515 0.00000000 0.00000000 0.78098401 0.00269716 0.00000000 0.00000000 0.70135535 0.00275916 0.00000000 0.00000000 0.36771840 0.00282116 0.00000000 0.00000000 0.14382724 0.00288317 0.00000000 0.00000000 0.06717093 0.00294517 0.00000000 0.00000000 0.01226339 0.00300717 0.00000000 0.00000000 0.00133913 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/al.dyn00000644000175000017500000000113212341332531020635 0ustar mbamba 4 4 4 8 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 -0.250000000000000E+00 0.250000000000000E+00 -0.250000000000000E+00 0.500000000000000E+00 -0.500000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.750000000000000E+00 -0.250000000000000E+00 0.750000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 -0.500000000000000E+00 -0.100000000000000E+01 0.000000000000000E+00 PHonon/examples/Recover_example/reference_1/a2F.dos90000644000175000017500000000646512341332531020673 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000003 -0.00000002 0.00000005 0.00009301 -0.00000087 -0.00000043 0.00000124 0.00015501 -0.00000404 -0.00000201 0.00000572 0.00021701 -0.00001107 -0.00000551 0.00001570 0.00027902 -0.00002354 -0.00001172 0.00003336 0.00034102 -0.00004297 -0.00002140 0.00006092 0.00040302 -0.00007094 -0.00003532 0.00010055 0.00046503 -0.00034371 -0.00028217 0.00015446 0.00052703 -0.00007766 0.00003526 0.00022485 0.00058903 -0.00004537 0.00014106 0.00031391 0.00065104 0.00002474 0.00030391 0.00042384 0.00071304 0.00014571 0.00053001 0.00055684 0.00077504 0.00024153 0.00088177 0.00071510 0.00083705 0.00128949 0.00126255 0.00244347 0.00089905 0.00215691 0.00169572 0.00290242 0.00096106 0.00302727 0.00251586 0.00296173 0.00102306 0.00396284 0.00358010 0.00368135 0.00108506 0.00504340 0.00498546 0.00450516 0.00114707 0.00711372 0.00668678 0.00544093 0.00120907 0.01133830 0.00875862 0.00649644 0.00127107 0.01796763 0.01285876 0.00768150 0.00133308 0.02574626 0.01667468 0.00992487 0.00139508 0.05098098 0.02378678 0.01205270 0.00145708 0.06544673 0.03322938 0.01405124 0.00151909 0.07749070 0.04641658 0.01582080 0.00158109 0.08462874 0.05221906 0.01815739 0.00164310 0.09604558 0.06106026 0.02104510 0.00170510 0.10060258 0.07027988 0.02438060 0.00176710 0.10488738 0.08024866 0.02818266 0.00182911 0.08136085 0.09501876 0.03245573 0.00189111 0.01457490 0.11126122 0.03722961 0.00195311 0.00080769 0.13051183 0.04476656 0.00201512 0.00000000 0.12829301 0.05144673 0.00207712 0.00000000 0.13250870 0.05841592 0.00213912 0.00000000 0.13654019 0.06739034 0.00220113 0.00000000 0.16215232 0.07847676 0.00226313 0.00000000 0.12841738 0.09151069 0.00232513 0.00000000 0.06605182 0.10701611 0.00238714 0.00000000 0.02054997 0.13274290 0.00244914 0.00000000 0.00000000 0.16684179 0.00251115 0.00000000 0.00000000 0.26647813 0.00257315 0.00000000 0.00000000 0.47210831 0.00263515 0.00000000 0.00000000 0.76165392 0.00269716 0.00000000 0.00000000 0.68715635 0.00275916 0.00000000 0.00000000 0.36328300 0.00282116 0.00000000 0.00000000 0.14168658 0.00288317 0.00000000 0.00000000 0.06357508 0.00294517 0.00000000 0.00000000 0.01151896 0.00300717 0.00000000 0.00000000 0.00124959 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/al.dyn70000644000175000017500000000365312341332531020656 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -1.000000000 0.000000000 ) 1 1 0.08320609 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.22706421 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.08320609 0.00000000 Dynamical Matrix in cartesian axes q = ( -1.000000000 0.000000000 0.000000000 ) 1 1 0.22706421 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320609 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.08320609 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -1.000000000 ) 1 1 0.08320609 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.08320609 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.22706421 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** omega( 1) = 6.051549 [THz] = 201.857947 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 2) = 6.051549 [THz] = 201.857947 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 9.996854 [THz] = 333.459156 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/al.scf.fit.out0000644000175000017500000002103112341332531022125 0ustar mbamba Program PWSCF v.5.0.2 starts on 25Jan2013 at 11: 8:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 30 13 216 216 57 Max 31 31 14 218 218 58 Sum 121 121 55 869 869 229 bravais-lattice index = 2 lattice parameter (alat) = 7.5000 a.u. unit-cell volume = 105.4688 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 3.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /scratch/dalcorso_sissa/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 145 Methfessel-Paxton smearing, width (Ry)= 0.0500 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.00 Mb ( 32, 6) NL pseudopotentials 0.00 Mb ( 32, 4) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 218) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.01 Mb ( 32, 24) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.00 Mb ( 4, 6) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 2.99794, renormalised to 3.00000 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.5 Mb Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.3 total cpu time spent up to now is 0.5 secs total energy = -4.18730789 Ry Harris-Foulkes estimate = -4.18811371 Ry estimated scf accuracy < 0.00586102 Ry iteration # 2 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.7 secs total energy = -4.18730351 Ry Harris-Foulkes estimate = -4.18733272 Ry estimated scf accuracy < 0.00045441 Ry iteration # 3 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 1.3 total cpu time spent up to now is 0.8 secs total energy = -4.18730641 Ry Harris-Foulkes estimate = -4.18730632 Ry estimated scf accuracy < 0.00000031 Ry iteration # 4 ecut= 15.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.6 total cpu time spent up to now is 1.0 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 8.3104 ev ! total energy = -4.18730643 Ry Harris-Foulkes estimate = -4.18730643 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.93893719 Ry hartree contribution = 0.00982746 Ry xc contribution = -1.63463470 Ry ewald contribution = -5.50183453 Ry smearing contrib. (-TS) = 0.00039816 Ry convergence has been achieved in 4 iterations Writing output data file al.save init_run : 0.06s CPU 0.06s WALL ( 1 calls) electrons : 0.89s CPU 0.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.05s CPU 0.05s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.75s CPU 0.78s WALL ( 5 calls) sum_band : 0.14s CPU 0.15s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 1595 calls) cegterg : 0.72s CPU 0.75s WALL ( 725 calls) Called by *egterg: h_psi : 0.49s CPU 0.53s WALL ( 2264 calls) g_psi : 0.00s CPU 0.00s WALL ( 1394 calls) cdiaghg : 0.19s CPU 0.19s WALL ( 1974 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 2264 calls) General routines calbec : 0.01s CPU 0.02s WALL ( 2264 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.47s CPU 0.50s WALL ( 27506 calls) davcio : 0.00s CPU 0.01s WALL ( 2320 calls) Parallel routines fft_scatter : 0.14s CPU 0.15s WALL ( 27527 calls) PWSCF : 1.24s CPU 1.29s WALL This run was terminated on: 11: 8:44 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference_1/a2F.dos30000644000175000017500000000646512341332531020665 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000045 -0.00000035 0.00000002 0.00009301 -0.00001214 -0.00000943 0.00000063 0.00015501 -0.00005618 -0.00004364 0.00000291 0.00021701 -0.00015416 -0.00011974 0.00000798 0.00027902 -0.00032765 -0.00025449 0.00001697 0.00034102 -0.00059821 -0.00046465 0.00003098 0.00040302 -0.00098743 -0.00076697 0.00005114 0.00046503 -0.00594475 -0.00554777 0.00007856 0.00052703 -0.00324129 -0.00242446 0.00011437 0.00058903 -0.00427910 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PHonon/examples/Recover_example/reference_1/a2F.dos100000644000175000017500000000646512341332531020743 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000001 0.00000000 0.00000005 0.00009301 -0.00000039 0.00000002 0.00000136 0.00015501 -0.00000182 0.00000011 0.00000631 0.00021701 -0.00000500 0.00000030 0.00001732 0.00027902 -0.00001062 0.00000064 0.00003681 0.00034102 -0.00001940 0.00000117 0.00006721 0.00040302 -0.00003202 0.00000193 0.00011093 0.00046503 -0.00005082 0.00000652 0.00017042 0.00052703 0.00009531 0.00019678 0.00024807 0.00058903 0.00017221 0.00034415 0.00034633 0.00065104 0.00028762 0.00055084 0.00046762 0.00071304 0.00045357 0.00082310 0.00061435 0.00077504 0.00064050 0.00123806 0.00078896 0.00083705 0.00172390 0.00173979 0.00272906 0.00089905 0.00256993 0.00219629 0.00325612 0.00096106 0.00343386 0.00302619 0.00328113 0.00102306 0.00435263 0.00409807 0.00405384 0.00108506 0.00540268 0.00550305 0.00493358 0.00114707 0.00739854 0.00719106 0.00592796 0.00120907 0.01138174 0.00923921 0.00704458 0.00127107 0.01758818 0.01336264 0.00829326 0.00133308 0.02491997 0.01709379 0.01066974 0.00139508 0.04908914 0.02401381 0.01291483 0.00145708 0.06323214 0.03318861 0.01500697 0.00151909 0.07551973 0.04604412 0.01682934 0.00158109 0.08376095 0.05188897 0.01922634 0.00164310 0.09662826 0.06078357 0.02217946 0.00170510 0.10190309 0.07004369 0.02557465 0.00176710 0.10607641 0.08002759 0.02942772 0.00182911 0.08196720 0.09484961 0.03373733 0.00189111 0.01485665 0.11141577 0.03852850 0.00195311 0.00081630 0.13128644 0.04614003 0.00201512 0.00000000 0.12961752 0.05283142 0.00207712 0.00000000 0.13441813 0.05976972 0.00213912 0.00000000 0.13906705 0.06870588 0.00220113 0.00000000 0.16632734 0.07971526 0.00226313 0.00000000 0.13167652 0.09260662 0.00232513 0.00000000 0.06746050 0.10788376 0.00238714 0.00000000 0.02092960 0.13333188 0.00244914 0.00000000 0.00000000 0.16715153 0.00251115 0.00000000 0.00000000 0.26757152 0.00257315 0.00000000 0.00000000 0.47302409 0.00263515 0.00000000 0.00000000 0.76053782 0.00269716 0.00000000 0.00000000 0.68699564 0.00275916 0.00000000 0.00000000 0.36369078 0.00282116 0.00000000 0.00000000 0.14195003 0.00288317 0.00000000 0.00000000 0.06332913 0.00294517 0.00000000 0.00000000 0.01144673 0.00300717 0.00000000 0.00000000 0.00123945 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/matdyn.in.dos0000644000175000017500000000025012341332531022055 0ustar mbamba &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / PHonon/examples/Recover_example/reference_1/matdyn.modes0000644000175000017500000007461212341332531022007 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = -0.000000 [THz] = -0.000003 [cm-1] ( 0.298172 0.000000 -0.954140 0.000000 -0.026669 0.000000 ) omega( 2) = -0.000000 [THz] = -0.000003 [cm-1] ( -0.953399 0.000000 -0.299057 0.000000 0.039946 -0.000000 ) omega( 3) = -0.000000 [THz] = -0.000002 [cm-1] ( 0.046090 0.000000 -0.013515 0.000000 0.998846 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1000 0.1000 -0.1000 ************************************************************************** omega( 1) = 1.489513 [THz] = 49.684790 [cm-1] ( -0.000220 0.000000 -0.707217 0.000000 -0.706997 0.000000 ) omega( 2) = 1.489513 [THz] = 49.684790 [cm-1] ( 0.816497 0.000000 0.408057 0.000000 -0.408439 0.000000 ) omega( 3) = 2.589210 [THz] = 86.366738 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.2000 0.2000 -0.2000 ************************************************************************** omega( 1) = 2.938925 [THz] = 98.032002 [cm-1] ( -0.000065 0.000000 -0.707139 0.000000 -0.707074 0.000000 ) omega( 2) = 2.938925 [THz] = 98.032002 [cm-1] ( 0.816497 0.000000 0.408192 0.000000 -0.408305 0.000000 ) omega( 3) = 5.181386 [THz] = 172.832420 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3000 0.3000 -0.3000 ************************************************************************** omega( 1) = 3.995694 [THz] = 133.281992 [cm-1] ( -0.000058 0.000000 -0.707136 0.000000 -0.707078 0.000000 ) omega( 2) = 3.995694 [THz] = 133.281992 [cm-1] ( 0.816497 0.000000 0.408198 0.000000 -0.408298 0.000000 ) omega( 3) = 7.423043 [THz] = 247.606053 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.4000 0.4000 -0.4000 ************************************************************************** omega( 1) = 4.424757 [THz] = 147.594021 [cm-1] ( -0.000051 0.000000 -0.707133 0.000000 -0.707081 0.000000 ) omega( 2) = 4.424757 [THz] = 147.594021 [cm-1] ( 0.816497 0.000000 0.408204 0.000000 -0.408293 0.000000 ) omega( 3) = 8.879763 [THz] = 296.196999 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.5000 0.5000 ************************************************************************** omega( 1) = 4.479184 [THz] = 149.409509 [cm-1] ( 0.000017 0.000000 -0.707098 0.000000 -0.707115 0.000000 ) omega( 2) = 4.479184 [THz] = 149.409509 [cm-1] ( 0.816497 0.000000 0.408263 0.000000 -0.408234 0.000000 ) omega( 3) = 9.369244 [THz] = 312.524356 [cm-1] ( 0.577350 0.000000 -0.577350 0.000000 0.577350 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.2000 0.0000 ************************************************************************** omega( 1) = 1.608360 [THz] = 53.649121 [cm-1] ( -0.975150 0.000000 0.000000 0.000000 0.221548 0.000000 ) omega( 2) = 1.608360 [THz] = 53.649121 [cm-1] ( -0.221548 0.000000 0.000000 0.000000 -0.975150 0.000000 ) omega( 3) = 3.048979 [THz] = 101.702989 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1000 0.3000 -0.1000 ************************************************************************** omega( 1) = 2.824696 [THz] = 94.221727 [cm-1] ( 0.707107 -0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 2.912399 [THz] = 97.147186 [cm-1] ( -0.632627 0.000000 -0.446727 0.000000 -0.632627 0.000000 ) omega( 3) = 4.848443 [THz] = 161.726659 [cm-1] ( 0.315884 0.000000 -0.894670 0.000000 0.315884 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.2000 0.4000 -0.2000 ************************************************************************** omega( 1) = 4.053038 [THz] = 135.194787 [cm-1] ( 0.707107 -0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 4.156674 [THz] = 138.651729 [cm-1] ( -0.525082 0.000000 -0.669759 0.000000 -0.525082 0.000000 ) omega( 3) = 6.896284 [THz] = 230.035278 [cm-1] ( 0.473591 0.000000 -0.742578 0.000000 0.473591 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3000 0.5000 -0.3000 ************************************************************************** omega( 1) = 4.686474 [THz] = 156.323961 [cm-1] ( 0.707107 -0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 4.836792 [THz] = 161.338010 [cm-1] ( -0.455034 0.000000 -0.765434 0.000000 -0.455034 0.000000 ) omega( 3) = 8.508303 [THz] = 283.806444 [cm-1] ( 0.541243 0.000000 -0.643515 0.000000 0.541243 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 -0.4000 0.6000 ************************************************************************** omega( 1) = 4.744671 [THz] = 158.265185 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 5.085472 [THz] = 169.633101 [cm-1] ( 0.411520 0.000000 0.813205 0.000000 0.411520 0.000000 ) omega( 3) = 9.286385 [THz] = 309.760466 [cm-1] ( 0.575023 0.000000 -0.581977 0.000000 0.575023 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.3000 0.5000 ************************************************************************** omega( 1) = 4.618170 [THz] = 154.045584 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 5.175022 [THz] = 172.620142 [cm-1] ( 0.373443 0.000000 0.849165 0.000000 0.373443 0.000000 ) omega( 3) = 9.147967 [THz] = 305.143322 [cm-1] ( 0.600450 0.000000 -0.528128 0.000000 0.600450 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4000 -0.2000 0.4000 ************************************************************************** omega( 1) = 4.325058 [THz] = 144.268397 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 4.919792 [THz] = 164.106591 [cm-1] ( 0.318412 0.000000 0.892876 0.000000 0.318412 0.000000 ) omega( 3) = 8.094094 [THz] = 269.989912 [cm-1] ( 0.631359 0.000000 -0.450303 0.000000 0.631359 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3000 -0.1000 0.3000 ************************************************************************** omega( 1) = 3.575828 [THz] = 119.276768 [cm-1] ( -0.707107 0.000000 0.000000 -0.000000 0.707107 -0.000000 ) omega( 2) = 3.975364 [THz] = 132.603855 [cm-1] ( 0.210775 0.000000 0.954541 0.000000 0.210775 0.000000 ) omega( 3) = 6.272495 [THz] = 209.227899 [cm-1] ( 0.674962 0.000000 -0.298081 0.000000 0.674962 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.2000 0.0000 0.2000 ************************************************************************** omega( 1) = 2.458186 [THz] = 81.996249 [cm-1] ( -0.707107 0.000000 -0.000000 0.000000 0.707107 -0.000000 ) omega( 2) = 2.508305 [THz] = 83.668035 [cm-1] ( -0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) omega( 3) = 4.181232 [THz] = 139.470888 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 0.707107 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.4000 0.0000 ************************************************************************** omega( 1) = 3.411849 [THz] = 113.807035 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) omega( 2) = 3.411849 [THz] = 113.807035 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 5.661383 [THz] = 188.843406 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1000 0.5000 -0.1000 ************************************************************************** omega( 1) = 4.394040 [THz] = 146.569409 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 4.595568 [THz] = 153.291636 [cm-1] ( 0.670811 0.000000 0.316269 0.000000 0.670811 0.000000 ) omega( 3) = 6.953975 [THz] = 231.959630 [cm-1] ( 0.223636 0.000000 -0.948669 0.000000 0.223636 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.2000 0.6000 -0.2000 ************************************************************************** omega( 1) = 5.087832 [THz] = 169.711791 [cm-1] ( 0.707107 -0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 5.714097 [THz] = 190.601749 [cm-1] ( -0.576364 0.000000 -0.579317 0.000000 -0.576364 0.000000 ) omega( 3) = 8.167710 [THz] = 272.445484 [cm-1] ( 0.409639 0.000000 -0.815102 0.000000 0.409639 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7000 -0.3000 0.7000 ************************************************************************** omega( 1) = 5.209518 [THz] = 173.770802 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 6.292660 [THz] = 209.900550 [cm-1] ( 0.459896 0.000000 0.759600 0.000000 0.459896 0.000000 ) omega( 3) = 8.960605 [THz] = 298.893612 [cm-1] ( 0.537118 0.000000 -0.650391 0.000000 0.537118 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 -0.2000 0.6000 ************************************************************************** omega( 1) = 5.051076 [THz] = 168.485754 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 6.490682 [THz] = 216.505848 [cm-1] ( 0.344016 0.000000 0.873674 0.000000 0.344016 0.000000 ) omega( 3) = 9.143982 [THz] = 305.010410 [cm-1] ( 0.617781 0.000000 -0.486512 0.000000 0.617781 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1000 0.5000 ************************************************************************** omega( 1) = 4.830749 [THz] = 161.136452 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 6.308989 [THz] = 210.445206 [cm-1] ( 0.201296 0.000000 0.958624 0.000000 0.201296 0.000000 ) omega( 3) = 8.650326 [THz] = 288.543806 [cm-1] ( 0.677850 0.000000 -0.284675 0.000000 0.677850 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4000 0.0000 0.4000 ************************************************************************** omega( 1) = 4.344060 [THz] = 144.902259 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 5.431768 [THz] = 181.184285 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) omega( 3) = 7.573097 [THz] = 252.611333 [cm-1] ( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.6000 0.0000 ************************************************************************** omega( 1) = 4.969074 [THz] = 165.750466 [cm-1] ( -1.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 ) omega( 2) = 4.969074 [THz] = 165.750466 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 7.791731 [THz] = 259.904166 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1000 0.7000 -0.1000 ************************************************************************** omega( 1) = 5.480533 [THz] = 182.810889 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 5.878264 [THz] = 196.077766 [cm-1] ( 0.695157 0.000000 0.183070 0.000000 0.695157 0.000000 ) omega( 3) = 8.579452 [THz] = 286.179711 [cm-1] ( 0.129450 -0.000000 -0.983100 0.000000 0.129450 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8000 -0.2000 0.8000 ************************************************************************** omega( 1) = 5.578230 [THz] = 186.069729 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 6.988064 [THz] = 233.096722 [cm-1] ( 0.652599 0.000000 0.385005 0.000000 0.652599 0.000000 ) omega( 3) = 8.811997 [THz] = 293.936566 [cm-1] ( 0.272240 -0.000000 -0.922914 0.000000 0.272240 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7000 -0.1000 0.7000 ************************************************************************** omega( 1) = 5.377225 [THz] = 179.364931 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 7.704634 [THz] = 256.998919 [cm-1] ( 0.433394 0.000000 0.790152 0.000000 0.433394 0.000000 ) omega( 3) = 8.677850 [THz] = 289.461927 [cm-1] ( 0.558722 -0.000000 -0.612911 0.000000 0.558722 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 0.0000 0.6000 ************************************************************************** omega( 1) = 5.159312 [THz] = 172.096121 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 7.368025 [THz] = 245.770868 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 -0.000000 ) omega( 3) = 8.790494 [THz] = 293.219318 [cm-1] ( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.8000 0.0000 ************************************************************************** omega( 1) = 5.825039 [THz] = 194.302371 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) omega( 2) = 5.825039 [THz] = 194.302371 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 9.375888 [THz] = 312.745963 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.9000 -0.1000 0.9000 ************************************************************************** omega( 1) = 5.895015 [THz] = 196.636538 [cm-1] ( 0.707107 0.000000 -0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 6.430613 [THz] = 214.502153 [cm-1] ( 0.706049 0.000000 0.054682 0.000000 0.706049 0.000000 ) omega( 3) = 9.574030 [THz] = 319.355260 [cm-1] ( 0.038666 -0.000000 -0.998504 0.000000 0.038666 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8000 0.0000 0.8000 ************************************************************************** omega( 1) = 5.664237 [THz] = 188.938621 [cm-1] ( -0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 2) = 7.463039 [THz] = 248.940190 [cm-1] ( 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 ) omega( 3) = 9.001471 [THz] = 300.256741 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 -1.0000 0.0000 ************************************************************************** omega( 1) = 6.048681 [THz] = 201.762273 [cm-1] ( 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) omega( 2) = 6.048681 [THz] = 201.762273 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 9.995118 [THz] = 333.401248 [cm-1] ( -0.000000 0.000000 1.000000 -0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.2000 0.4000 0.0000 ************************************************************************** omega( 1) = 3.793501 [THz] = 126.537572 [cm-1] ( -0.876178 0.000000 -0.481989 0.000000 0.000000 0.000000 ) omega( 2) = 4.123237 [THz] = 137.536372 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 6.241395 [THz] = 208.190514 [cm-1] ( 0.481989 -0.000000 -0.876178 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3000 0.5000 -0.1000 ************************************************************************** omega( 1) = 4.634231 [THz] = 154.581293 [cm-1] ( 0.824027 0.000000 0.542436 0.000000 -0.163531 0.000000 ) omega( 2) = 5.345537 [THz] = 178.307930 [cm-1] ( -0.020573 0.000000 0.317103 0.000000 0.948168 0.000000 ) omega( 3) = 7.744109 [THz] = 258.315664 [cm-1] ( 0.566176 0.000000 -0.777952 0.000000 0.272461 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 -0.4000 0.8000 ************************************************************************** omega( 1) = 5.015087 [THz] = 167.285280 [cm-1] ( 0.803743 0.000000 0.522189 0.000000 -0.285158 0.000000 ) omega( 2) = 5.919232 [THz] = 197.444332 [cm-1] ( -0.046507 0.000000 0.532951 0.000000 0.844867 0.000000 ) omega( 3) = 8.841594 [THz] = 294.923826 [cm-1] ( 0.593156 0.000000 -0.665794 0.000000 0.452641 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.3000 0.7000 ************************************************************************** omega( 1) = 5.079877 [THz] = 169.446471 [cm-1] ( 0.801211 0.000000 0.423120 0.000000 -0.423120 0.000000 ) omega( 2) = 6.027196 [THz] = 201.045615 [cm-1] ( -0.000000 0.000000 0.707107 0.000000 0.707107 0.000000 ) omega( 3) = 9.226139 [THz] = 307.750871 [cm-1] ( 0.598382 0.000000 -0.566542 0.000000 0.566542 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.2000 0.6000 0.0000 ************************************************************************** omega( 1) = 5.186604 [THz] = 173.006482 [cm-1] ( -0.938674 0.000000 -0.344805 0.000000 0.000000 0.000000 ) omega( 2) = 5.516978 [THz] = 184.026569 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 7.892896 [THz] = 263.278657 [cm-1] ( 0.344805 -0.000000 -0.938674 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7000 -0.3000 0.9000 ************************************************************************** omega( 1) = 5.595846 [THz] = 186.657336 [cm-1] ( -0.845787 0.000000 -0.322953 0.000000 0.424671 -0.000000 ) omega( 2) = 6.490725 [THz] = 216.507267 [cm-1] ( 0.288795 0.000000 0.392149 0.000000 0.873394 0.000000 ) omega( 3) = 8.550481 [THz] = 285.213353 [cm-1] ( 0.448600 0.000000 -0.861348 0.000000 0.238407 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 -0.2000 0.8000 ************************************************************************** omega( 1) = 5.556187 [THz] = 185.334452 [cm-1] ( 0.797081 0.000000 0.238854 0.000000 -0.554626 0.000000 ) omega( 2) = 7.059545 [THz] = 235.481073 [cm-1] ( 0.247968 0.000000 0.707983 0.000000 0.661266 0.000000 ) omega( 3) = 8.819069 [THz] = 294.172471 [cm-1] ( 0.550612 0.000000 -0.664612 0.000000 0.505092 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1000 0.7000 ************************************************************************** omega( 1) = 5.408871 [THz] = 180.420528 [cm-1] ( -0.780804 0.000000 -0.130710 0.000000 0.610950 0.000000 ) omega( 2) = 7.087534 [THz] = 236.414695 [cm-1] ( 0.117132 0.000000 0.929906 0.000000 0.348646 0.000000 ) omega( 3) = 8.806732 [THz] = 293.760975 [cm-1] ( 0.613698 0.000000 -0.343786 0.000000 0.710764 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.4000 0.0000 0.6000 ************************************************************************** omega( 1) = 5.162086 [THz] = 172.188655 [cm-1] ( -0.788565 0.000000 0.000000 0.000000 0.614952 0.000000 ) omega( 2) = 6.510126 [THz] = 217.154435 [cm-1] ( 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 ) omega( 3) = 8.460659 [THz] = 282.217209 [cm-1] ( 0.614952 0.000000 0.000000 0.000000 0.788565 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8000 -0.2000 1.0000 ************************************************************************** omega( 1) = 6.012869 [THz] = 200.567705 [cm-1] ( -0.985809 0.000000 -0.167870 0.000000 0.000000 0.000000 ) omega( 2) = 6.286870 [THz] = 209.707416 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 9.017022 [THz] = 300.775486 [cm-1] ( 0.167870 -0.000000 -0.985809 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.7000 -0.1000 0.9000 ************************************************************************** omega( 1) = 5.965955 [THz] = 199.002836 [cm-1] ( -0.824583 0.000000 -0.095193 0.000000 0.557675 -0.000000 ) omega( 2) = 7.235027 [THz] = 241.334524 [cm-1] ( 0.533515 0.000000 0.197103 0.000000 0.822504 0.000000 ) omega( 3) = 8.795908 [THz] = 293.399907 [cm-1] ( 0.188216 0.000000 -0.975750 0.000000 0.111741 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 0.0000 0.8000 ************************************************************************** omega( 1) = 5.691841 [THz] = 189.859368 [cm-1] ( 0.783946 -0.000000 0.000000 -0.000000 -0.620830 0.000000 ) omega( 2) = 8.051230 [THz] = 268.560127 [cm-1] ( 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) omega( 3) = 8.227626 [THz] = 274.444053 [cm-1] ( 0.620830 0.000000 0.000000 0.000000 0.783946 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.2000 -1.0000 0.0000 ************************************************************************** omega( 1) = 6.212966 [THz] = 207.242237 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) omega( 2) = 6.494705 [THz] = 216.640024 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 9.457692 [THz] = 315.474652 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6000 -0.2000 1.0000 ************************************************************************** omega( 1) = 6.037101 [THz] = 201.376025 [cm-1] ( 0.895248 0.000000 0.445568 0.000000 -0.000000 0.000000 ) omega( 2) = 7.146957 [THz] = 238.396841 [cm-1] ( -0.000000 0.000000 -0.000000 0.000000 -1.000000 0.000000 ) omega( 3) = 8.532111 [THz] = 284.600579 [cm-1] ( -0.445568 0.000000 0.895248 -0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1000 0.9000 ************************************************************************** omega( 1) = 6.133242 [THz] = 204.582923 [cm-1] ( -0.886956 0.000000 -0.326580 0.000000 0.326580 0.000000 ) omega( 2) = 7.617540 [THz] = 254.093783 [cm-1] ( -0.000000 0.000000 0.707107 -0.000000 0.707107 -0.000000 ) omega( 3) = 8.250662 [THz] = 275.212474 [cm-1] ( -0.461854 0.000000 0.627173 0.000000 -0.627173 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.4000 -1.0000 0.0000 ************************************************************************** omega( 1) = 6.467079 [THz] = 215.718546 [cm-1] ( -1.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 ) omega( 2) = 7.351278 [THz] = 245.212224 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 ) omega( 3) = 8.345664 [THz] = 278.381397 [cm-1] ( -0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/a2F.dos50000644000175000017500000000646512341332531020667 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000019 -0.00000013 0.00000003 0.00009301 -0.00000509 -0.00000357 0.00000068 0.00015501 -0.00002355 -0.00001653 0.00000313 0.00021701 -0.00006461 -0.00004535 0.00000860 0.00027902 -0.00013733 -0.00009638 0.00001828 0.00034102 -0.00025073 -0.00017596 0.00003337 0.00040302 -0.00041387 -0.00029045 0.00005509 0.00046503 -0.00236912 -0.00215234 0.00008463 0.00052703 -0.00123537 -0.00078590 0.00012319 0.00058903 -0.00162712 -0.00086968 0.00017199 0.00065104 -0.00204313 -0.00089807 0.00023222 0.00071304 -0.00246216 -0.00086672 0.00030509 0.00077504 -0.00352910 -0.00071614 0.00039180 0.00083705 -0.00237042 -0.00124443 0.00100269 0.00089905 -0.00126061 -0.00135474 0.00076713 0.00096106 -0.00064524 -0.00069339 0.00123084 0.00102306 -0.00020864 0.00026345 0.00170331 0.00108506 0.00013998 0.00169088 0.00227436 0.00114707 0.00157787 0.00355342 0.00295534 0.00120907 0.00737112 0.00591627 0.00375761 0.00127107 0.01718772 0.00930845 0.00469409 0.00133308 0.02708637 0.01331200 0.00640943 0.00139508 0.05786319 0.02134876 0.00800240 0.00145708 0.07637392 0.03284608 0.00958115 0.00151909 0.08956375 0.04943608 0.01120752 0.00158109 0.09249297 0.05543050 0.01344674 0.00164310 0.09657999 0.06457784 0.01630586 0.00170510 0.09628717 0.07429251 0.01971051 0.00176710 0.10208173 0.08501644 0.02368849 0.00182911 0.08388978 0.10125116 0.02829600 0.00189111 0.01485614 0.11673724 0.03361514 0.00195311 0.00087538 0.13393757 0.04168303 0.00201512 0.00000000 0.13085952 0.04909337 0.00207712 0.00000000 0.13393307 0.05709831 0.00213912 0.00000000 0.13634343 0.06737908 0.00220113 0.00000000 0.15543204 0.08032037 0.00226313 0.00000000 0.12680550 0.09594278 0.00232513 0.00000000 0.06874379 0.11500515 0.00238714 0.00000000 0.02199751 0.14589917 0.00244914 0.00000000 0.00000000 0.18575828 0.00251115 0.00000000 0.00000000 0.29260500 0.00257315 0.00000000 0.00000000 0.52874659 0.00263515 0.00000000 0.00000000 0.86864069 0.00269716 0.00000000 0.00000000 0.76459821 0.00275916 0.00000000 0.00000000 0.38920589 0.00282116 0.00000000 0.00000000 0.15305657 0.00288317 0.00000000 0.00000000 0.07948388 0.00294517 0.00000000 0.00000000 0.01468002 0.00300717 0.00000000 0.00000000 0.00162141 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/matdyn.out.dos0000644000175000017500000000200612341332531022257 0ustar mbamba Program MATDYN v.5.0.2 starts on 25Jan2013 at 11: 9:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Message from routine matdyn: Z* not found in file Al444.fc, TO-LO splitting at q=0 will be absent! A direction for q was not specified:TO-LO splitting will be absent MATDYN : 1.05s CPU 1.05s WALL This run was terminated on: 11: 9:43 25Jan2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference_1/a2F.dos40000644000175000017500000000646512341332531020666 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000028 -0.00000020 0.00000002 0.00009301 -0.00000768 -0.00000552 0.00000062 0.00015501 -0.00003558 -0.00002555 0.00000286 0.00021701 -0.00009762 -0.00007010 0.00000784 0.00027902 -0.00020748 -0.00014899 0.00001666 0.00034102 -0.00037881 -0.00027202 0.00003041 0.00040302 -0.00062528 -0.00044901 0.00005020 0.00046503 -0.00359231 -0.00328157 0.00007712 0.00052703 -0.00191456 -0.00126964 0.00011226 0.00058903 -0.00255138 -0.00146902 0.00015672 0.00065104 -0.00324577 -0.00161470 0.00021161 0.00071304 -0.00396983 -0.00170350 0.00027801 0.00077504 -0.00571663 -0.00167901 0.00035702 0.00083705 -0.00433062 -0.00277210 0.00070084 0.00089905 -0.00299023 -0.00318988 0.00015934 0.00096106 -0.00247789 -0.00258978 0.00085086 0.00102306 -0.00232373 -0.00166163 0.00131487 0.00108506 -0.00242576 -0.00017121 0.00188984 0.00114707 -0.00133727 0.00184233 0.00258997 0.00120907 0.00560570 0.00443811 0.00342945 0.00127107 0.01753668 0.00739501 0.00442422 0.00133308 0.02843752 0.01159620 0.00623349 0.00139508 0.06183520 0.02033255 0.00785732 0.00145708 0.08258763 0.03345009 0.00947808 0.00151909 0.09603350 0.05293427 0.01124143 0.00158109 0.09697133 0.05940705 0.01372105 0.00164310 0.09688276 0.06917894 0.01692567 0.00170510 0.09327435 0.07967640 0.02077349 0.00176710 0.09927100 0.09125767 0.02529413 0.00182911 0.08424956 0.10925350 0.03056848 0.00189111 0.01496606 0.12495393 0.03670702 0.00195311 0.00090350 0.14208966 0.04586180 0.00201512 0.00000000 0.13969413 0.05420951 0.00207712 0.00000000 0.14331215 0.06326763 0.00213912 0.00000000 0.14585506 0.07487395 0.00220113 0.00000000 0.16395895 0.08956090 0.00226313 0.00000000 0.13561579 0.10740422 0.00232513 0.00000000 0.07455546 0.12932469 0.00238714 0.00000000 0.02377936 0.16460079 0.00244914 0.00000000 0.00000000 0.20901736 0.00251115 0.00000000 0.00000000 0.32486449 0.00257315 0.00000000 0.00000000 0.58670035 0.00263515 0.00000000 0.00000000 0.96134484 0.00269716 0.00000000 0.00000000 0.82159999 0.00275916 0.00000000 0.00000000 0.40509714 0.00282116 0.00000000 0.00000000 0.15670969 0.00288317 0.00000000 0.00000000 0.08631615 0.00294517 0.00000000 0.00000000 0.01596884 0.00300717 0.00000000 0.00000000 0.00176615 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/al.dyn40000644000175000017500000000566012341332531020653 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.500000000 0.000000000 ) 1 1 0.04130733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10458787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 -0.500000000 0.000000000 ) 1 1 0.04130733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10458787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.500000000 0.000000000 0.000000000 ) 1 1 0.10458787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.500000000 ) 1 1 0.04130733 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.04130733 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.10458787 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 -0.500000000 ) 1 1 0.04130733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10458787 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.500000000 0.000000000 0.000000000 ) 1 1 0.10458787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.04130733 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** omega( 1) = 4.263857 [THz] = 142.226949 [cm-1] ( 0.832204 -0.000000 -0.000000 -0.000000 0.554470 0.000000 ) omega( 2) = 4.263857 [THz] = 142.226949 [cm-1] ( -0.554470 0.000000 0.000000 0.000000 0.832204 0.000000 ) omega( 3) = 6.784685 [THz] = 226.312720 [cm-1] ( 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/Al444.freq.gp0000644000175000017500000000402412341332531021524 0ustar mbamba 0.000000 -0.0000 -0.0000 -0.0000 0.173205 49.6848 49.6848 86.3667 0.346410 98.0320 98.0320 172.8324 0.519615 133.2820 133.2820 247.6061 0.692820 147.5940 147.5940 296.1970 2.251666 149.4095 149.4095 312.5244 3.246653 53.6491 53.6491 101.7030 3.419859 94.2217 97.1472 161.7267 3.593064 135.1948 138.6517 230.0353 3.766269 156.3240 161.3380 283.8064 5.325114 158.2652 169.6331 309.7605 5.498320 154.0456 172.6201 305.1433 5.671525 144.2684 164.1066 269.9899 5.844730 119.2768 132.6039 209.2279 6.017935 81.9962 83.6680 139.4709 6.507833 113.8070 113.8070 188.8434 6.681038 146.5694 153.2916 231.9596 6.854243 169.7118 190.6017 272.4455 8.413089 173.7708 209.9006 298.8936 8.586294 168.4858 216.5058 305.0104 8.759499 161.1365 210.4452 288.5438 8.932704 144.9023 181.1843 252.6113 9.757325 165.7505 165.7505 259.9042 9.930530 182.8109 196.0778 286.1797 11.489376 186.0697 233.0967 293.9366 11.662581 179.3649 256.9989 289.4619 11.835786 172.0961 245.7709 293.2193 13.001976 194.3024 194.3024 312.7460 14.560822 196.6365 214.5022 319.3553 14.734027 188.9386 248.9402 300.2567 16.243994 201.7623 201.7623 333.4012 17.658208 126.5376 137.5364 208.1905 17.831413 154.5813 178.3079 258.3157 19.390258 167.2853 197.4443 294.9238 19.563463 169.4465 201.0456 307.7509 20.901372 173.0065 184.0266 263.2787 22.460218 186.6573 216.5073 285.2134 22.633423 185.3345 235.4811 294.1725 22.806628 180.4205 236.4147 293.7610 22.979833 172.1887 217.1544 282.2172 23.579833 200.5677 209.7074 300.7755 23.753038 199.0028 241.3345 293.3999 23.926243 189.8594 268.5601 274.4441 25.436210 207.2422 216.6400 315.4747 26.946177 201.3760 238.3968 284.6006 27.119382 204.5829 254.0938 275.2125 28.678228 215.7185 245.2122 278.3814 PHonon/examples/Recover_example/reference_1/al.dyn50000644000175000017500000002171612341332531020654 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 0.750000000 ) 1 1 0.10012218 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.250000000 -0.750000000 ) 1 1 0.10012218 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 -0.750000000 ) 1 1 0.10012218 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.250000000 0.750000000 ) 1 1 0.10012218 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 -0.750000000 ) 1 1 0.10012218 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 -0.750000000 ) 1 1 0.14650009 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 -0.250000000 ) 1 1 0.10012218 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 0.750000000 ) 1 1 0.10012218 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.250000000 0.750000000 ) 1 1 0.10012218 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.250000000 -0.750000000 ) 1 1 0.10012218 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 0.750000000 0.250000000 ) 1 1 0.10012218 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 0.750000000 0.750000000 ) 1 1 0.14650009 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 -0.750000000 ) 1 1 0.14650009 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14650009 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 -0.250000000 ) 1 1 0.10012218 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 0.250000000 ) 1 1 0.10012218 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 -0.250000000 ) 1 1 0.10012218 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 0.750000000 ) 1 1 0.14650009 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 -0.03367011 0.00000000 0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.750000000 -0.750000000 0.250000000 ) 1 1 0.10012218 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 0.750000000 0.750000000 ) 1 1 0.14650009 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( -0.250000000 -0.750000000 0.750000000 ) 1 1 0.14650009 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 0.10012218 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 0.750000000 0.250000000 ) 1 1 0.10012218 0.00000000 0.03367011 0.00000000 0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.250000000 -0.750000000 -0.750000000 ) 1 1 0.14650009 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 -0.02424194 0.00000000 0.10012218 0.00000000 0.03367011 0.00000000 -0.02424194 0.00000000 0.03367011 0.00000000 0.10012218 0.00000000 Dynamical Matrix in cartesian axes q = ( 0.750000000 -0.750000000 -0.250000000 ) 1 1 0.10012218 0.00000000 -0.03367011 0.00000000 -0.02424194 0.00000000 -0.03367011 0.00000000 0.10012218 0.00000000 0.02424194 0.00000000 -0.02424194 0.00000000 0.02424194 0.00000000 0.14650009 0.00000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** omega( 1) = 5.408082 [THz] = 180.394197 [cm-1] ( 0.707107 0.000000 0.000000 0.000000 -0.707107 0.000000 ) omega( 2) = 6.807067 [THz] = 227.059320 [cm-1] ( 0.543652 0.000000 0.639440 0.000000 0.543652 0.000000 ) omega( 3) = 8.776564 [THz] = 292.754675 [cm-1] ( 0.452153 -0.000000 -0.768841 0.000000 0.452153 -0.000000 ) ************************************************************************** PHonon/examples/Recover_example/reference_1/a2F.dos80000644000175000017500000000646512341332531020672 0ustar mbamba # Eliashberg function a2F (per both spin) # frequencies in Rydberg # DOS normalized to E in Rydberg: a2F_total, a2F(mode) 0.00003100 -0.00000006 -0.00000004 0.00000004 0.00009301 -0.00000149 -0.00000098 0.00000109 0.00015501 -0.00000690 -0.00000452 0.00000507 0.00021701 -0.00001893 -0.00001239 0.00001390 0.00027902 -0.00004023 -0.00002634 0.00002955 0.00034102 -0.00007345 -0.00004809 0.00005395 0.00040302 -0.00012124 -0.00007938 0.00008905 0.00046503 -0.00069186 -0.00061831 0.00013679 0.00052703 -0.00028271 -0.00014145 0.00019913 0.00058903 -0.00031143 -0.00008048 0.00027800 0.00065104 -0.00030701 0.00003522 0.00037536 0.00071304 -0.00025531 0.00021165 0.00049314 0.00077504 -0.00030193 0.00049896 0.00063330 0.00083705 0.00071021 0.00072838 0.00211831 0.00089905 0.00159961 0.00110779 0.00248019 0.00096106 0.00245248 0.00190431 0.00258979 0.00102306 0.00336583 0.00294812 0.00324864 0.00108506 0.00442222 0.00434461 0.00400851 0.00114707 0.00650107 0.00605380 0.00487747 0.00120907 0.01097483 0.00814717 0.00586362 0.00127107 0.01807957 0.01216730 0.00697690 0.00133308 0.02631312 0.01604400 0.00907064 0.00139508 0.05262271 0.02332946 0.01106300 0.00145708 0.06753281 0.03305736 0.01295321 0.00151909 0.07944469 0.04662788 0.01466456 0.00158109 0.08545079 0.05238472 0.01693655 0.00164310 0.09530751 0.06116697 0.01975704 0.00170510 0.09911870 0.07035852 0.02303365 0.00176710 0.10370528 0.08034674 0.02678804 0.00182911 0.08102728 0.09512035 0.03103233 0.00189111 0.01435697 0.11103667 0.03580315 0.00195311 0.00080494 0.12962046 0.04328049 0.00201512 0.00000000 0.12687313 0.04997214 0.00207712 0.00000000 0.13051024 0.05700513 0.00213912 0.00000000 0.13391078 0.06605933 0.00220113 0.00000000 0.15768094 0.07728220 0.00226313 0.00000000 0.12512576 0.09054252 0.00232513 0.00000000 0.06480102 0.10639201 0.00238714 0.00000000 0.02025765 0.13256733 0.00244914 0.00000000 0.00000000 0.16715053 0.00251115 0.00000000 0.00000000 0.26627781 0.00257315 0.00000000 0.00000000 0.47327093 0.00263515 0.00000000 0.00000000 0.76683824 0.00269716 0.00000000 0.00000000 0.69066953 0.00275916 0.00000000 0.00000000 0.36411232 0.00282116 0.00000000 0.00000000 0.14206935 0.00288317 0.00000000 0.00000000 0.06461282 0.00294517 0.00000000 0.00000000 0.01174478 0.00300717 0.00000000 0.00000000 0.00127745 0.00306918 0.00000000 0.00000000 0.00000000 PHonon/examples/Recover_example/reference_1/Al444.fc0000644000175000017500000004564712341332531020572 0ustar mbamba 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 F 4 4 4 1 1 1 1 1 1 1 9.90918639062E-02 2 1 1 -1.26401179687E-02 3 1 1 -1.29677343750E-04 4 1 1 -1.26401179687E-02 1 2 1 9.64634531250E-04 2 2 1 -4.92316718750E-04 3 2 1 6.91302031250E-04 4 2 1 -1.26401179687E-02 1 3 1 -4.20123593750E-04 2 3 1 -4.92316718750E-04 3 3 1 -1.29677343750E-04 4 3 1 -4.92316718750E-04 1 4 1 9.64634531250E-04 2 4 1 -1.26401179687E-02 3 4 1 6.91302031250E-04 4 4 1 -4.92316718750E-04 1 1 2 -1.26401179688E-02 2 1 2 6.91302031250E-04 3 1 2 -4.92316718750E-04 4 1 2 9.64634531250E-04 1 2 2 -4.92316718750E-04 2 2 2 2.29323390625E-03 3 2 2 -4.92316718750E-04 4 2 2 3.09620156250E-04 1 3 2 -4.92316718750E-04 2 3 2 6.91302031250E-04 3 3 2 -5.61832968750E-04 4 3 2 1.44844203125E-03 1 4 2 -1.26401179688E-02 2 4 2 -2.55317109375E-03 3 4 2 -5.61832968750E-04 4 4 2 3.09620156250E-04 1 1 3 -1.29677343750E-04 2 1 3 -4.92316718750E-04 3 1 3 -4.20123593750E-04 4 1 3 -4.92316718750E-04 1 2 3 6.91302031250E-04 2 2 3 -4.92316718750E-04 3 2 3 1.44844203125E-03 4 2 3 -5.61832968750E-04 1 3 3 -1.29677343750E-04 2 3 3 -5.61832968750E-04 3 3 3 -6.27010937500E-05 4 3 3 -5.61832968750E-04 1 4 3 6.91302031250E-04 2 4 3 -5.61832968750E-04 3 4 3 1.44844203125E-03 4 4 3 -4.92316718750E-04 1 1 4 -1.26401179688E-02 2 1 4 9.64634531250E-04 3 1 4 -4.92316718750E-04 4 1 4 6.91302031250E-04 1 2 4 -1.26401179688E-02 2 2 4 3.09620156250E-04 3 2 4 -5.61832968750E-04 4 2 4 -2.55317109375E-03 1 3 4 -4.92316718750E-04 2 3 4 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4 -7.73084375000E-04 1 2 4 -1.31522225000E-02 2 2 4 0.00000000000E+00 3 2 4 -2.20378750000E-04 4 2 4 0.00000000000E+00 1 3 4 7.73084375000E-04 2 3 4 1.08420217249E-19 3 3 4 0.00000000000E+00 4 3 4 7.73084375000E-04 1 4 4 2.75305625000E-04 2 4 4 0.00000000000E+00 3 4 4 2.75305625000E-04 4 4 4 0.00000000000E+00 2 1 1 1 1 1 1 -2.16840434497E-19 2 1 1 1.08420217249E-19 3 1 1 1.08420217249E-19 4 1 1 1.08420217249E-19 1 2 1 1.08420217249E-19 2 2 1 2.75305625000E-04 3 2 1 7.73084375000E-04 4 2 1 -1.31522225000E-02 1 3 1 -4.33680868994E-19 2 3 1 7.73084375000E-04 3 3 1 -8.10873750000E-04 4 3 1 7.73084375000E-04 1 4 1 1.08420217249E-19 2 4 1 -1.31522225000E-02 3 4 1 7.73084375000E-04 4 4 1 2.75305625000E-04 1 1 2 1.31522225000E-02 2 1 2 -7.73084375000E-04 3 1 2 -2.75305625000E-04 4 1 2 1.08420217249E-19 1 2 2 -7.73084375000E-04 2 2 2 0.00000000000E+00 3 2 2 7.73084375000E-04 4 2 2 0.00000000000E+00 1 3 2 -2.75305625000E-04 2 3 2 7.73084375000E-04 3 3 2 2.20378750000E-04 4 3 2 -1.08420217249E-19 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7.73084375000E-04 2 2 2 0.00000000000E+00 3 2 2 -7.73084375000E-04 4 2 2 0.00000000000E+00 1 3 2 7.73084375000E-04 2 3 2 -2.75305625000E-04 3 3 2 0.00000000000E+00 4 3 2 2.20378750000E-04 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 -7.73084375000E-04 3 1 3 8.10873750000E-04 4 1 3 -7.73084375000E-04 1 2 3 2.75305625000E-04 2 2 3 -7.73084375000E-04 3 2 3 -2.20378750000E-04 4 2 3 1.08420217249E-19 1 3 3 4.33680868994E-19 2 3 3 1.08420217249E-19 3 3 3 1.08420217249E-19 4 3 3 1.08420217249E-19 1 4 3 2.75305625000E-04 2 4 3 1.08420217249E-19 3 4 3 -2.20378750000E-04 4 4 3 -7.73084375000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.31522225000E-02 3 1 4 -7.73084375000E-04 4 1 4 -2.75305625000E-04 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 7.73084375000E-04 2 3 4 2.20378750000E-04 3 3 4 0.00000000000E+00 4 3 4 -2.75305625000E-04 1 4 4 7.73084375000E-04 2 4 4 0.00000000000E+00 3 4 4 -7.73084375000E-04 4 4 4 0.00000000000E+00 3 1 1 1 1 1 1 -2.16840434497E-19 2 1 1 1.31522225000E-02 3 1 1 8.10873750000E-04 4 1 1 1.31522225000E-02 1 2 1 -1.08420217249E-19 2 2 1 -7.73084375000E-04 3 2 1 -7.73084375000E-04 4 2 1 -1.08420217249E-19 1 3 1 4.33680868994E-19 2 3 1 -2.75305625000E-04 3 3 1 -1.08420217249E-19 4 3 1 -2.75305625000E-04 1 4 1 -1.08420217249E-19 2 4 1 -1.08420217249E-19 3 4 1 -7.73084375000E-04 4 4 1 -7.73084375000E-04 1 1 2 -1.08420217249E-19 2 1 2 -7.73084375000E-04 3 1 2 -7.73084375000E-04 4 1 2 -3.25260651746E-19 1 2 2 2.75305625000E-04 2 2 2 0.00000000000E+00 3 2 2 2.75305625000E-04 4 2 2 0.00000000000E+00 1 3 2 7.73084375000E-04 2 3 2 7.73084375000E-04 3 3 2 0.00000000000E+00 4 3 2 1.08420217249E-19 1 4 2 -1.31522225000E-02 2 4 2 0.00000000000E+00 3 4 2 -2.20378750000E-04 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 -2.75305625000E-04 3 1 3 -1.08420217249E-19 4 1 3 -2.75305625000E-04 1 2 3 7.73084375000E-04 2 2 3 7.73084375000E-04 3 2 3 0.00000000000E+00 4 2 3 1.08420217249E-19 1 3 3 -8.10873750000E-04 2 3 3 2.20378750000E-04 3 3 3 1.08420217249E-19 4 3 3 2.20378750000E-04 1 4 3 7.73084375000E-04 2 4 3 1.08420217249E-19 3 4 3 0.00000000000E+00 4 4 3 7.73084375000E-04 1 1 4 -1.08420217249E-19 2 1 4 -3.25260651746E-19 3 1 4 -7.73084375000E-04 4 1 4 -7.73084375000E-04 1 2 4 -1.31522225000E-02 2 2 4 0.00000000000E+00 3 2 4 -2.20378750000E-04 4 2 4 0.00000000000E+00 1 3 4 7.73084375000E-04 2 3 4 1.08420217249E-19 3 3 4 0.00000000000E+00 4 3 4 7.73084375000E-04 1 4 4 2.75305625000E-04 2 4 4 0.00000000000E+00 3 4 4 2.75305625000E-04 4 4 4 0.00000000000E+00 3 2 1 1 1 1 1 -2.16840434497E-19 2 1 1 -3.25260651746E-19 3 1 1 -1.08420217249E-19 4 1 1 -3.25260651746E-19 1 2 1 -1.31522225000E-02 2 2 1 7.73084375000E-04 3 2 1 2.75305625000E-04 4 2 1 -1.08420217249E-19 1 3 1 -8.10873750000E-04 2 3 1 7.73084375000E-04 3 3 1 -1.08420217249E-19 4 3 1 7.73084375000E-04 1 4 1 -1.31522225000E-02 2 4 1 -1.08420217249E-19 3 4 1 2.75305625000E-04 4 4 1 7.73084375000E-04 1 1 2 -1.08420217249E-19 2 1 2 -2.75305625000E-04 3 1 2 -7.73084375000E-04 4 1 2 1.31522225000E-02 1 2 2 7.73084375000E-04 2 2 2 0.00000000000E+00 3 2 2 -7.73084375000E-04 4 2 2 0.00000000000E+00 1 3 2 7.73084375000E-04 2 3 2 -2.75305625000E-04 3 3 2 0.00000000000E+00 4 3 2 2.20378750000E-04 1 4 2 -1.08420217249E-19 2 4 2 0.00000000000E+00 3 4 2 0.00000000000E+00 4 4 2 0.00000000000E+00 1 1 3 4.33680868994E-19 2 1 3 -7.73084375000E-04 3 1 3 8.10873750000E-04 4 1 3 -7.73084375000E-04 1 2 3 2.75305625000E-04 2 2 3 -7.73084375000E-04 3 2 3 -2.20378750000E-04 4 2 3 1.08420217249E-19 1 3 3 4.33680868994E-19 2 3 3 1.08420217249E-19 3 3 3 1.08420217249E-19 4 3 3 1.08420217249E-19 1 4 3 2.75305625000E-04 2 4 3 1.08420217249E-19 3 4 3 -2.20378750000E-04 4 4 3 -7.73084375000E-04 1 1 4 -1.08420217249E-19 2 1 4 1.31522225000E-02 3 1 4 -7.73084375000E-04 4 1 4 -2.75305625000E-04 1 2 4 -1.08420217249E-19 2 2 4 0.00000000000E+00 3 2 4 0.00000000000E+00 4 2 4 0.00000000000E+00 1 3 4 7.73084375000E-04 2 3 4 2.20378750000E-04 3 3 4 0.00000000000E+00 4 3 4 -2.75305625000E-04 1 4 4 7.73084375000E-04 2 4 4 0.00000000000E+00 3 4 4 -7.73084375000E-04 4 4 4 0.00000000000E+00 3 3 1 1 1 1 1 9.90918639062E-02 2 1 1 -1.26401179687E-02 3 1 1 -1.29677343750E-04 4 1 1 -1.26401179687E-02 1 2 1 -1.26401179688E-02 2 2 1 6.91302031250E-04 3 2 1 -4.92316718750E-04 4 2 1 9.64634531250E-04 1 3 1 -1.29677343750E-04 2 3 1 -4.92316718750E-04 3 3 1 -4.20123593750E-04 4 3 1 -4.92316718750E-04 1 4 1 -1.26401179688E-02 2 4 1 9.64634531250E-04 3 4 1 -4.92316718750E-04 4 4 1 6.91302031250E-04 1 1 2 9.64634531250E-04 2 1 2 -4.92316718750E-04 3 1 2 6.91302031250E-04 4 1 2 -1.26401179687E-02 1 2 2 -4.92316718750E-04 2 2 2 2.29323390625E-03 3 2 2 -4.92316718750E-04 4 2 2 3.09620156250E-04 1 3 2 6.91302031250E-04 2 3 2 -4.92316718750E-04 3 3 2 1.44844203125E-03 4 3 2 -5.61832968750E-04 1 4 2 -1.26401179688E-02 2 4 2 3.09620156250E-04 3 4 2 -5.61832968750E-04 4 4 2 -2.55317109375E-03 1 1 3 -4.20123593750E-04 2 1 3 -4.92316718750E-04 3 1 3 -1.29677343750E-04 4 1 3 -4.92316718750E-04 1 2 3 -4.92316718750E-04 2 2 3 6.91302031250E-04 3 2 3 -5.61832968750E-04 4 2 3 1.44844203125E-03 1 3 3 -1.29677343750E-04 2 3 3 -5.61832968750E-04 3 3 3 -6.27010937500E-05 4 3 3 -5.61832968750E-04 1 4 3 -4.92316718750E-04 2 4 3 1.44844203125E-03 3 4 3 -5.61832968750E-04 4 4 3 6.91302031250E-04 1 1 4 9.64634531250E-04 2 1 4 -1.26401179687E-02 3 1 4 6.91302031250E-04 4 1 4 -4.92316718750E-04 1 2 4 -1.26401179688E-02 2 2 4 -2.55317109375E-03 3 2 4 -5.61832968750E-04 4 2 4 3.09620156250E-04 1 3 4 6.91302031250E-04 2 3 4 -5.61832968750E-04 3 3 4 1.44844203125E-03 4 3 4 -4.92316718750E-04 1 4 4 -4.92316718750E-04 2 4 4 3.09620156250E-04 3 4 4 -4.92316718750E-04 4 4 4 2.29323390625E-03 PHonon/examples/Recover_example/reference_1/al.dyn10000644000175000017500000000237512341332531020650 0ustar mbambaDynamical matrix file 1 1 2 7.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.765652728711 1 1 0.0000000000 0.0000000000 0.0000000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.00007886 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00007886 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00007886 0.00000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.186300 [THz] = 6.214301 [cm-1] ( 0.270673 0.000000 -0.704686 0.000000 0.655861 0.000000 ) omega( 2) = 0.186300 [THz] = 6.214301 [cm-1] ( 0.684951 0.000000 0.619703 0.000000 0.383159 0.000000 ) omega( 3) = 0.186300 [THz] = 6.214301 [cm-1] ( -0.676446 0.000000 0.345522 0.000000 0.650412 0.000000 ) ************************************************************************** PHonon/examples/Recover_example/run_example_10000755000175000017500000001241112341332531017756 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use the recover feature of ph.x for el-ph" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results_1" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results_1 # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/aluminum* rm -rf $TMP_DIR/_ph0/aluminum* $ECHO " done" $ECHO # # SCF at dense k-mesh, good enough for electronic DOS # PREFIX='aluminum' cat > al.scf.fit.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='$PREFIX', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05, la2F = .true., / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 16 16 16 0 0 0 EOF $ECHO " running the scf calculation with dense k-point grid...\c" $PW_COMMAND < al.scf.fit.in > al.scf.fit.out check_failure $? $ECHO " done" # # SCF at k-mesh good enough for phonons # cat > al.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', prefix='$PREFIX', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1, ecutwfc =15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF ATOMIC_POSITIONS Al 0.00 0.00 0.00 K_POINTS {automatic} 8 8 8 0 0 0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < al.scf.in > al.scf.out check_failure $? $ECHO " done" cat > al.elph.in << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='$PREFIX', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='interpolated', max_seconds=3, el_ph_sigma=0.005, el_ph_nsigma=10, trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " running the electron-phonon calculation ...\c" $PH_COMMAND < al.elph.in > al.elph.out # cat > al.elph.in1 << EOF Electron-phonon coefficients for Al &inputph tr2_ph=1.0d-10, prefix='$PREFIX', fildvscf='aldv', amass(1)=26.98, outdir='$TMP_DIR/', fildyn='al.dyn', electron_phonon='interpolated', el_ph_sigma=0.005, el_ph_nsigma=10, recover=.true., trans=.true., ldisp=.true. nq1=4, nq2=4, nq3=4 / EOF $ECHO " recovering the electron phonon calculation ...\c" $PH_COMMAND < al.elph.in1 > al.elph.out1 check_failure $? $ECHO " done" # cat > q2r.in << EOF &input zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true. / EOF $ECHO " running q2r...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" # cat > matdyn.in.dos << EOF &input asr='simple', amass(1)=26.98, flfrc='Al444.fc', flfrq='Al444.freq', la2F=.true., dos=.true. fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50 / EOF $ECHO " running matdyn for a2F(omega) calculation...\c" $MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/Recover_example/README0000644000175000017500000000263312341332531016156 0ustar mbambaThis example tests the recover feature of ph.x The calculation in run_example proceeds as follows: 1) make a self-consistent calculation for norm conserving Si (input=si.scf.in, output=si.scf.out). 2) make a phonon calculation at the Gamma point and stop it after 3 seconds (input=si.phG.in1, output=si.phG.out1). 3) make a phonon calculation at the Gamma point and recover the previous run (input=si.phG.in2, output=si.phG.out2). 4) make a self-consistent calculation for ultrasoft Ni (input=ni.scf.in, output=ni.scf.out). 5) make a phonon calculation at the X point and stop it after 6 seconds (input=ni.phX.in1, output=si.phX.out1). 6) make a phonon calculation at the X point and recover the previous run (input=ni.phX.in2, output=ni.phX.out2). 7) make a self-consistent calculation for PAW Cu (input=Cu.scf_pbe.in, output=Cu.scf_pbe.out). 8) make a phonon calculation at the Gamma point and stop it after 5 seconds (input=Cu.phG_pbe.in1, output=Cu.phG_pbe.out1). 9) make a phonon calculation at the Gamma point and recover the previous run (input=Cu.phG_pbe.in2, output=Cu.phG_pbe.out2). The calculation in run_example_1 proceeds as follows: 1) Makes two self-consistent calculations of Al (see example 03) 2) Start the electron phonon calculation with max_seconds=3 sec. 3) Recover the electron-phonon calculation with recover=.true. and no max_seconds limit. 4) calculate a2F(omega). PHonon/examples/Recover_example/run_example0000755000175000017500000002370512341332531017546 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether ECHO has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use the recover feature of ph.x " # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Si.pz-vbc.UPF Ni.pbe-nd-rrkjus.UPF Cu.pbe-kjpaw.UPF Au.rel-pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/silicon* rm -rf $TMP_DIR/_ph0/silicon* $ECHO " done" $ECHO # self-consistent calculation cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='silicon' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1, ecutwfc = 18.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF ATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.1250000 0.1250000 0.1250000 1.00 0.1250000 0.1250000 0.3750000 3.00 0.1250000 0.1250000 0.6250000 3.00 0.1250000 0.1250000 0.8750000 3.00 0.1250000 0.3750000 0.3750000 3.00 0.1250000 0.3750000 0.6250000 6.00 0.1250000 0.3750000 0.8750000 6.00 0.1250000 0.6250000 0.6250000 3.00 0.3750000 0.3750000 0.3750000 1.00 0.3750000 0.3750000 0.6250000 3.00 EOF $ECHO " running the scf calculation for NC-Si...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" # phonon calculation at Gamma cat > si.phG.in1 << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='silicon', epsil=.true., max_seconds=1, amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation at Gamma for NC-Si...\c" $PH_COMMAND < si.phG.in1 > si.phG.out1 # phonon calculation at Gamma cat > si.phG.in2 << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-14, prefix='silicon', epsil=.true., recover=.true., amass(1)=28.08, outdir='$TMP_DIR/', fildyn='si.dynG', / 0.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation at Gamma for NC-Si...\c" $PH_COMMAND < si.phG.in2 > si.phG.out2 check_failure $? $ECHO " done" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/nickel* rm -rf $TMP_DIR/_ph0/nickel* $ECHO " done" $ECHO # self-consistent calculation for Ni with US-PP cat > ni.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tprnfor = .true. prefix='nickel', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav=2, celldm(1) =6.65, nat= 1, ntyp= 1, nspin=2, starting_magnetization(1)=0.5, degauss=0.02, smearing='mp', occupations='smearing', nr1=27, nr2=27, nr3=27, ecutwfc =27.0 ecutrho =300.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Ni 58.6934 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS (alat) Ni 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for US-Ni...\c" $PW_COMMAND < ni.scf.in > ni.scf.out check_failure $? $ECHO " done" # phonon calculation at X cat > ni.phX.in1 << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='nickel', amass(1)=58.6934, max_seconds=6, fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " running the phonon calculation at X for US-Ni...\c" $PH_COMMAND < ni.phX.in1 > ni.phX.out1 $ECHO " done" # phonon calculation at X cat > ni.phX.in2 << EOF phonons of Ni at X &inputph tr2_ph=1.0d-14, prefix='nickel', amass(1)=58.6934, recover=.true., fildyn='nix.dyn', outdir='$TMP_DIR/', / 0.0 0.0 1.0 EOF $ECHO " recovering the phonon calculation at X for US-Ni...\c" $PH_COMMAND < ni.phX.in2 > ni.phX.out2 check_failure $? $ECHO " done" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/copper* rm -rf $TMP_DIR/_ph0/copper* $ECHO " done" $ECHO # self-consistent calculation for PAW Cu PBE with PAW-PP cat > Cu.scf_pbe.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='copper', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1, occupations='smearing', smearing='mp', degauss=0.01, ecutwfc = 30.0 ecutrho = 700.0 / &electrons startingwfc='atomic' mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Cu 0.0 Cu.pbe-kjpaw.UPF ATOMIC_POSITIONS (alat) Cu 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for PAW-Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out check_failure $? $ECHO " done" # phonon calculation at G cat > Cu.phG_pbe.in1 << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='copper', max_seconds=5, fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for PAW-Cu at Gamma...\c" $PH_COMMAND < Cu.phG_pbe.in1 > Cu.phG_pbe.out1 # phonon calculation at G cat > Cu.phG_pbe.in2 << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='copper', recover=.true., fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation for PAW-Cu at Gamma...\c" $PH_COMMAND < Cu.phG_pbe.in2 > Cu.phG_pbe.out2 check_failure $? $ECHO " done" $ECHO $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/gold* rm -rf $TMP_DIR/_ph0/gold* $ECHO " done" $ECHO # self-consistent calculation for PAW Au with spin-orbit cat > Au.scf_rel.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='gold', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =7.666, nat= 1, ntyp= 1, noncolin=.true., lspinorb=.true., occupations='smearing', smearing='mp', degauss=0.04, ecutwfc = 35.0 ecutrho = 400.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Au 0.0 Au.rel-pz-kjpaw.UPF ATOMIC_POSITIONS (alat) Au 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for PAW-Au with spin-orbit...\c" $PW_COMMAND < Au.scf_rel.in > Au.scf_rel.out check_failure $? $ECHO " done" # phonon calculation at G cat > Au.phX_rel.in1 << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='gold', max_seconds=15, fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for PAW-Au at X...\c" $PH_COMMAND < Au.phX_rel.in1 > Au.phX_rel.out1 # phonon calculation at X cat > Au.phX_rel.in2 << EOF phonons of Au at X &inputph tr2_ph=1.0d-14, prefix='gold', recover=.true., fildyn='AuX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation for PAW-Au at X...\c" $PH_COMMAND < Au.phX_rel.in2 > Au.phX_rel.out2 check_failure $? $ECHO " done" $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/copper* rm -rf $TMP_DIR/_ph0/copper* $ECHO " done" $ECHO # self-consistent calculation for PAW Cu PBE with PAW-PP cat > Cu.scf_pbe.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='copper', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1, occupations='smearing', smearing='mp', degauss=0.01, ecutwfc = 30.0 ecutrho = 700.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Cu 0.0 Cu.pbe-kjpaw.UPF ATOMIC_POSITIONS (alat) Cu 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for PAW-Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out check_failure $? $ECHO " done" # single mode phonon calculation at X cat > Cu.phX_pbe_one_mode.in1 << EOF phonons of Cu at X &inputph tr2_ph=1.0d-14, prefix='copper', max_seconds=12, modenum=2, fildyn='Cux.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for one mode PAW-Cu at X...\c" $PH_COMMAND < Cu.phX_pbe_one_mode.in1 > Cu.phX_pbe_one_mode.out1 $ECHO " done" # single mode phonon calculation at X cat > Cu.phX_pbe_one_mode.in2 << EOF phonons of Cu at X &inputph tr2_ph=1.0d-14, prefix='copper', modenum=2, recover=.true., fildyn='Cux.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " recovering the phonon calculation for one mode PAW-Cu at X...\c" $PH_COMMAND < Cu.phX_pbe_one_mode.in2 > Cu.phX_pbe_one_mode.out2 check_failure $? $ECHO " done" $ECHO $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/Recover_example/reference/0000755000175000017500000000000012341332543017233 5ustar mbambaPHonon/examples/Recover_example/reference/Cu.phG_pbe.out20000644000175000017500000002443412341332530021763 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 3: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 18 6454 453 102 Max 290 50 19 6456 462 104 Sum 1159 199 73 25821 1837 411 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 461 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Cu read from file: /home/espresso/SVN/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done PHONON : 1.59s CPU 1.61s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.3786E-25 -6.1224E-41 Pert. # 2: Fermi energy shift (Ry) = 1.3786E-25 2.4489E-40 Pert. # 3: Fermi energy shift (Ry) = -3.1019E-25 -2.4489E-40 iter # 3 total cpu time : 4.3 secs av.it.: 10.0 thresh= 1.611E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E-09 Pert. # 1: Fermi energy shift (Ry) = 0.0000E+00 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = -1.0340E-25 -1.5306E-41 Pert. # 3: Fermi energy shift (Ry) = -5.1699E-26 0.0000E+00 iter # 4 total cpu time : 6.9 secs av.it.: 8.1 thresh= 4.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.880E-13 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 0.0000E+00 Pert. # 2: Fermi energy shift (Ry) = 2.0680E-25 0.0000E+00 Pert. # 3: Fermi energy shift (Ry) = 1.0340E-25 0.0000E+00 iter # 5 total cpu time : 9.6 secs av.it.: 9.2 thresh= 6.229E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.140E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.024893 [THz] = 0.830336 [cm-1] freq ( 2) = 0.024893 [THz] = 0.830336 [cm-1] freq ( 3) = 0.024893 [THz] = 0.830336 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 0.8 [cm-1] --> T_1u G_15 G_4- I PHONON : 9.45s CPU 9.67s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.57s CPU 0.57s WALL ( 1 calls) phq_init : 0.57s CPU 0.57s WALL ( 1 calls) set_drhoc : 0.27s CPU 0.27s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.25s CPU 0.25s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) drho : 0.10s CPU 0.10s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 7.86s CPU 8.05s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 7.86s CPU 8.05s WALL ( 1 calls) solve_linter : 7.85s CPU 8.04s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 7.86s CPU 8.05s WALL ( 1 calls) solve_linter : 7.85s CPU 8.04s WALL ( 1 calls) solve_linter : 7.85s CPU 8.04s WALL ( 1 calls) ortho : 0.01s CPU 0.01s WALL ( 90 calls) cgsolve : 0.91s CPU 0.93s WALL ( 90 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 90 calls) addusddens : 0.19s CPU 0.19s WALL ( 4 calls) vpsifft : 0.05s CPU 0.05s WALL ( 90 calls) dv_of_drho : 0.19s CPU 0.18s WALL ( 9 calls) mix_pot : 0.02s CPU 0.04s WALL ( 3 calls) ef_shift : 0.02s CPU 0.02s WALL ( 4 calls) localdos : 0.03s CPU 0.04s WALL ( 1 calls) psymdvscf : 1.74s CPU 1.75s WALL ( 3 calls) newdq : 0.23s CPU 0.23s WALL ( 3 calls) adddvscf : 0.01s CPU 0.01s WALL ( 90 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.91s CPU 0.93s WALL ( 90 calls) ch_psi : 0.89s CPU 0.92s WALL ( 1026 calls) ch_psi : 0.89s CPU 0.92s WALL ( 1026 calls) h_psiq : 0.83s CPU 0.85s WALL ( 1026 calls) last : 0.06s CPU 0.06s WALL ( 1026 calls) h_psiq : 0.83s CPU 0.85s WALL ( 1026 calls) firstfft : 0.50s CPU 0.52s WALL ( 4880 calls) secondfft : 0.24s CPU 0.25s WALL ( 4880 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 1026 calls) incdrhoscf : 0.05s CPU 0.06s WALL ( 90 calls) addusdbec : 0.00s CPU 0.01s WALL ( 120 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.04s CPU 0.05s WALL ( 2432 calls) fft : 0.23s CPU 0.23s WALL ( 225 calls) ffts : 0.01s CPU 0.01s WALL ( 89 calls) fftw : 0.60s CPU 0.62s WALL ( 12083 calls) cinterpolate : 0.03s CPU 0.03s WALL ( 25 calls) davcio : 0.00s CPU 0.02s WALL ( 463 calls) write_rec : 0.01s CPU 0.01s WALL ( 4 calls) PHONON : 9.45s CPU 9.67s WALL This run was terminated on: 12: 3:12 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/ni.scf.out0000644000175000017500000004403412341332530021145 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 40 15 1604 351 82 Max 113 41 16 1607 355 83 Sum 451 163 61 6423 1411 331 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 20 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 k( 11) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 12) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 13) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 14) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 15) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 16) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 17) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 18) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 19) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 50, 9) NL pseudopotentials 0.01 Mb ( 50, 18) Each V/rho on FFT grid 0.16 Mb ( 5103, 2) Each G-vector array 0.01 Mb ( 1607) G-vector shells 0.00 Mb ( 114) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 50, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Arrays for rho mixing 0.62 Mb ( 5103, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 9.99954, renormalised to 10.00000 Starting wfc are 6 randomized atomic wfcs + 3 random wfc total cpu time spent up to now is 0.3 secs per-process dynamical memory: 6.2 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Magnetic moment per site: atom: 1 charge: 8.5260 magn: 2.4730 constr: 0.0000 total cpu time spent up to now is 0.5 secs total energy = -85.61962972 Ry Harris-Foulkes estimate = -85.78371124 Ry estimated scf accuracy < 0.59989575 Ry total magnetization = 1.62 Bohr mag/cell absolute magnetization = 1.64 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 8.7284 magn: 1.9150 constr: 0.0000 total cpu time spent up to now is 0.5 secs total energy = -85.74810066 Ry Harris-Foulkes estimate = -86.04377729 Ry estimated scf accuracy < 0.80865852 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.75 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 1.1 Magnetic moment per site: atom: 1 charge: 8.7346 magn: 0.6856 constr: 0.0000 total cpu time spent up to now is 0.6 secs total energy = -85.88838208 Ry Harris-Foulkes estimate = -85.86945563 Ry estimated scf accuracy < 0.02469981 Ry total magnetization = 0.86 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 8.7357 magn: 0.7280 constr: 0.0000 total cpu time spent up to now is 0.7 secs total energy = -85.89652956 Ry Harris-Foulkes estimate = -85.89641112 Ry estimated scf accuracy < 0.00055699 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.82 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 1.8 Magnetic moment per site: atom: 1 charge: 8.7395 magn: 0.7336 constr: 0.0000 total cpu time spent up to now is 0.8 secs total energy = -85.89674669 Ry Harris-Foulkes estimate = -85.89669422 Ry estimated scf accuracy < 0.00002074 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.1 Magnetic moment per site: atom: 1 charge: 8.7391 magn: 0.7291 constr: 0.0000 total cpu time spent up to now is 0.9 secs total energy = -85.89676728 Ry Harris-Foulkes estimate = -85.89676405 Ry estimated scf accuracy < 0.00000520 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-08, avg # of iterations = 1.4 Magnetic moment per site: atom: 1 charge: 8.7390 magn: 0.7338 constr: 0.0000 total cpu time spent up to now is 1.0 secs total energy = -85.89676953 Ry Harris-Foulkes estimate = -85.89676878 Ry estimated scf accuracy < 0.00000111 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 8 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 8.7392 magn: 0.7303 constr: 0.0000 total cpu time spent up to now is 1.0 secs total energy = -85.89676966 Ry Harris-Foulkes estimate = -85.89676977 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 9 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-10, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 8.7390 magn: 0.7330 constr: 0.0000 total cpu time spent up to now is 1.1 secs total energy = -85.89676981 Ry Harris-Foulkes estimate = -85.89676970 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell iteration # 10 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-10, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 8.7391 magn: 0.7327 constr: 0.0000 total cpu time spent up to now is 1.2 secs End of self-consistent calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8690 11.5858 11.8442 11.8442 12.8764 12.8764 35.2153 39.1148 41.0570 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5759 11.2601 11.8469 12.1419 12.7662 13.6865 27.1065 32.6467 39.6745 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6697 11.5291 11.9960 12.2057 13.5681 15.4904 20.5036 33.7470 36.0291 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3627 11.1869 12.0401 12.1503 12.7072 13.1521 31.2712 36.2546 36.8251 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3896 10.5907 12.0585 12.7239 13.4949 13.7972 28.1584 31.5088 32.3302 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3961 10.6509 11.6339 12.9293 13.5291 19.0429 22.3294 26.0131 28.3126 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0197 11.0648 11.4386 12.5042 13.2465 15.3181 24.0960 29.7576 32.8994 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7866 10.1744 12.8805 13.3184 13.6370 16.7911 24.9830 26.3767 30.0888 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0494 11.8385 11.8385 12.3404 13.3542 13.3542 23.0053 37.0639 39.2802 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3739 11.0274 11.5676 12.5158 13.2827 17.7601 21.2403 27.2398 34.3339 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8246 12.4414 12.7266 12.7266 13.5943 13.5943 35.2397 38.9859 41.0914 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6215 11.9888 12.5911 12.9254 13.5913 14.4941 27.2784 32.7147 39.6090 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1807 12.1362 12.7457 12.7903 14.4653 15.8884 20.9014 33.7529 36.0975 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3338 11.9948 12.8314 13.0158 13.4830 13.9135 31.3758 36.3334 36.7660 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5394 11.3395 12.7031 13.5714 14.3251 14.5127 28.2786 31.5784 32.3844 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8788 11.3192 12.3414 13.6405 14.5087 19.3203 22.5344 26.1700 28.4085 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6736 12.1542 13.2530 14.1294 15.9155 24.3089 29.8493 32.9696 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2063 10.8927 13.6497 14.1046 14.5799 17.0376 25.1827 26.4723 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3301 12.5971 12.5971 12.6754 14.2216 14.2216 23.2883 36.9018 39.3684 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9676 11.5077 12.2770 13.2421 14.2140 18.1049 21.5392 27.3702 34.3961 the Fermi energy is 14.2797 ev ! total energy = -85.89676983 Ry Harris-Foulkes estimate = -85.89676983 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -2.06730436 Ry hartree contribution = 15.23695785 Ry xc contribution = -30.12089192 Ry ewald contribution = -68.94529435 Ry smearing contrib. (-TS) = -0.00023705 Ry total magnetization = 0.69 Bohr mag/cell absolute magnetization = 0.79 Bohr mag/cell convergence has been achieved in 10 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file nickel.save init_run : 0.24s CPU 0.25s WALL ( 1 calls) electrons : 0.84s CPU 0.86s WALL ( 1 calls) forces : 0.05s CPU 0.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.39s CPU 0.41s WALL ( 10 calls) sum_band : 0.18s CPU 0.19s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 11 calls) newd : 0.09s CPU 0.09s WALL ( 11 calls) mix_rho : 0.01s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 440 calls) cegterg : 0.37s CPU 0.38s WALL ( 200 calls) Called by *egterg: h_psi : 0.20s CPU 0.21s WALL ( 605 calls) s_psi : 0.01s CPU 0.01s WALL ( 605 calls) g_psi : 0.00s CPU 0.00s WALL ( 385 calls) cdiaghg : 0.13s CPU 0.12s WALL ( 585 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 605 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 825 calls) fft : 0.07s CPU 0.07s WALL ( 350 calls) ffts : 0.00s CPU 0.00s WALL ( 42 calls) fftw : 0.17s CPU 0.18s WALL ( 10508 calls) interpolate : 0.01s CPU 0.01s WALL ( 42 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) Parallel routines fft_scatter : 0.05s CPU 0.07s WALL ( 10900 calls) PWSCF : 1.30s CPU 1.34s WALL This run was terminated on: 12: 2:38 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Au.phX_rel.out10000644000175000017500000007047112341332530022017 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 3:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 204 70 22 3796 780 152 Max 205 71 23 3797 792 153 Sum 817 283 91 15185 3143 609 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 204 70 30 3796 777 222 Max 205 71 31 3797 791 225 Sum 817 283 121 15185 3143 893 bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 400.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: 5d4760394a1c1c8d002f32975df2ea42 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 40 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 Dense grid: 15185 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 212, 20) NL pseudopotentials 0.05 Mb ( 106, 34) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3797) G-vector shells 0.00 Mb ( 199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 212, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/gold.save/charge-density.dat Starting wfc are 18 atomic + 2 random wfc Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 14.3 total cpu time spent up to now is 7.0 secs End of band structure calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9482 12.9482 13.1560 13.1560 31.9172 31.9172 32.8941 32.8941 35.5687 35.5687 36.5512 36.5512 k = 0.8750 0.1250 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5409 14.5409 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.6250 0.3750-0.1250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7134 11.7134 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7134 11.7134 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.1250-0.1250 0.3750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 0.8750 0.6250 0.1250 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 1.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.3750 0.1250 0.6250 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5409 14.5409 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.8750-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5409 14.5409 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8247 11.8247 12.4557 12.4557 13.6699 13.6699 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6463 35.6463 k = 0.6250 0.3750 0.3750 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7134 11.7134 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 1.3750-0.3750 1.1250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k =-0.1250-0.3750 0.3750 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.8750-0.3750 0.3750 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 0.6250 0.3750-0.3750 ( 391 PWs) bands (ev): 8.7866 8.7866 10.5079 10.5079 11.7134 11.7134 12.5208 12.5208 14.1841 14.1841 16.3365 16.3365 19.7669 19.7669 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 1.6250 0.3750-0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6002 10.6002 11.8247 11.8247 12.4557 12.4557 13.6699 13.6699 14.1630 14.1630 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6463 35.6463 k = 0.3750 0.1250-0.1250 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 1.3750 0.1250-0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 0.6250 0.1250-0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 1.6250 0.1250-0.1250 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.8750 0.6250 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 0.8750 0.8750 0.6250 ( 384 PWs) bands (ev): 7.6801 7.6801 10.3029 10.3029 10.9489 10.9489 12.2875 12.2875 12.7619 12.7619 13.5563 13.5563 29.2219 29.2219 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k = 0.8750 0.6250-0.1250 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3470 11.3470 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1711 21.1711 24.8293 24.8293 27.4712 27.4712 36.3249 36.3249 k = 1.8750 0.6250-0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4267 11.4267 12.8710 12.8710 13.7613 13.7613 14.5224 14.5224 26.0550 26.0550 29.3971 29.3971 30.6294 30.6294 33.8515 33.8515 k = 0.1250 0.6250 0.3750 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.1250 0.6250 0.3750 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 0.6250 0.3750 0.1250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4891 12.4891 13.6561 13.6561 16.0180 16.0180 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4363 35.4363 k = 1.6250 0.3750 0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k =-0.8750 0.1250-0.1250 ( 400 PWs) bands (ev): 8.9336 8.9336 9.2538 9.2538 12.9211 12.9211 13.6018 13.6018 14.5409 14.5409 17.1199 17.1199 22.6293 22.6293 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k = 0.1250 0.1250-0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9482 12.9482 13.1560 13.1560 31.9172 31.9172 32.8941 32.8941 35.5687 35.5687 36.5512 36.5512 k = 1.1250 0.3750-0.3750 ( 396 PWs) bands (ev): 9.5213 9.5213 10.3476 10.3476 11.4231 11.4231 12.4137 12.4137 13.8023 13.8023 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 k = 2.1250 0.3750-0.3750 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5479 10.5479 10.9416 10.9416 12.1382 12.1382 12.8982 12.8982 14.3202 14.3202 25.8425 25.8425 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 the Fermi energy is 16.1640 ev Writing output data file gold.save bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 400.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 595.4398 ( 3797 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 777 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: 5d4760394a1c1c8d002f32975df2ea42 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 12.70s CPU 12.78s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 14.9 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.365E-04 iter # 2 total cpu time : 17.0 secs av.it.: 9.2 thresh= 1.538E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-04 Maximum CPU time exceeded max_seconds = 15.00 elapsed seconds = 15.28 PHONON : 16.85s CPU 16.98s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 3.93s CPU 3.94s WALL ( 1 calls) phq_init : 3.93s CPU 3.94s WALL ( 1 calls) set_drhoc : 0.51s CPU 0.51s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.85s CPU 0.85s WALL ( 2 calls) newd : 0.15s CPU 0.15s WALL ( 2 calls) dvanqq : 0.40s CPU 0.40s WALL ( 1 calls) drho : 2.51s CPU 2.52s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.62s CPU 0.62s WALL ( 1 calls) phqscf : 4.16s CPU 4.20s WALL ( 1 calls) phqscf : 4.16s CPU 4.20s WALL ( 2 calls) solve_linter : 4.16s CPU 4.20s WALL ( 1 calls) dynmat0 : 0.62s CPU 0.62s WALL ( 1 calls) dynmat_us : 0.28s CPU 0.28s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.34s CPU 0.34s WALL ( 1 calls) dynmat_us : 0.28s CPU 0.28s WALL ( 1 calls) addusdynmat : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 4.16s CPU 4.20s WALL ( 3 calls) solve_linter : 4.16s CPU 4.20s WALL ( 2 calls) solve_linter : 4.16s CPU 4.20s WALL ( 3 calls) dvqpsi_us : 0.44s CPU 0.44s WALL ( 20 calls) ortho : 0.05s CPU 0.05s WALL ( 40 calls) cgsolve : 2.32s CPU 2.35s WALL ( 40 calls) incdrhoscf : 0.21s CPU 0.21s WALL ( 40 calls) addusddens : 0.45s CPU 0.45s WALL ( 4 calls) vpsifft : 0.09s CPU 0.09s WALL ( 20 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 2 calls) mix_pot : 0.00s CPU 0.00s WALL ( 2 calls) psymdvscf : 0.09s CPU 0.09s WALL ( 2 calls) newdq : 0.21s CPU 0.21s WALL ( 2 calls) adddvscf : 0.02s CPU 0.02s WALL ( 20 calls) dvqpsi_us : 0.44s CPU 0.44s WALL ( 20 calls) dvqpsi_us_on : 0.28s CPU 0.28s WALL ( 20 calls) cgsolve : 2.32s CPU 2.35s WALL ( 40 calls) ch_psi : 2.29s CPU 2.33s WALL ( 395 calls) ch_psi : 2.29s CPU 2.33s WALL ( 395 calls) h_psiq : 2.05s CPU 2.08s WALL ( 395 calls) last : 0.24s CPU 0.25s WALL ( 395 calls) h_psiq : 2.05s CPU 2.08s WALL ( 395 calls) firstfft : 0.93s CPU 0.96s WALL ( 3932 calls) secondfft : 0.73s CPU 0.75s WALL ( 3932 calls) add_vuspsi : 0.31s CPU 0.32s WALL ( 1046 calls) incdrhoscf : 0.21s CPU 0.21s WALL ( 40 calls) General routines calbec : 0.56s CPU 0.55s WALL ( 1861 calls) fft : 0.02s CPU 0.02s WALL ( 49 calls) ffts : 0.01s CPU 0.01s WALL ( 38 calls) fftw : 5.18s CPU 5.24s WALL ( 51492 calls) cinterpolate : 0.00s CPU 0.00s WALL ( 7 calls) davcio : 0.00s CPU 0.02s WALL ( 353 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 16.85s CPU 16.98s WALL This run was terminated on: 12: 3:38 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/si.scf.out0000644000175000017500000002535112341332530021153 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 21 682 682 132 Max 64 64 22 686 686 135 Sum 253 253 85 2733 2733 531 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 90, 4) NL pseudopotentials 0.01 Mb ( 90, 8) Each V/rho on FFT grid 0.03 Mb ( 2000) Each G-vector array 0.01 Mb ( 683) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.02 Mb ( 90, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.24 Mb ( 2000, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 3.1 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.84097579 Ry Harris-Foulkes estimate = -15.86196411 Ry estimated scf accuracy < 0.06139034 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.84406516 Ry Harris-Foulkes estimate = -15.84437007 Ry estimated scf accuracy < 0.00214481 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -15.84450976 Ry Harris-Foulkes estimate = -15.84454181 Ry estimated scf accuracy < 0.00007070 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-07, avg # of iterations = 2.3 total cpu time spent up to now is 0.1 secs total energy = -15.84452621 Ry Harris-Foulkes estimate = -15.84452926 Ry estimated scf accuracy < 0.00000672 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.40E-08, avg # of iterations = 2.1 total cpu time spent up to now is 0.1 secs total energy = -15.84452724 Ry Harris-Foulkes estimate = -15.84452727 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-10, avg # of iterations = 2.6 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9909 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4616 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4636 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5491 0.3750 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3347 -0.5842 3.9340 4.6556 highest occupied level (ev): 5.9568 ! total energy = -15.84452726 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.79352658 Ry hartree contribution = 1.07664194 Ry xc contribution = -4.81493711 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations Writing output data file silicon.save init_run : 0.02s CPU 0.02s WALL ( 1 calls) electrons : 0.10s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.08s WALL ( 7 calls) sum_band : 0.01s CPU 0.01s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 150 calls) cegterg : 0.08s CPU 0.08s WALL ( 70 calls) Called by *egterg: h_psi : 0.06s CPU 0.06s WALL ( 215 calls) g_psi : 0.00s CPU 0.00s WALL ( 135 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 195 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 215 calls) General routines calbec : 0.01s CPU 0.00s WALL ( 215 calls) fft : 0.00s CPU 0.00s WALL ( 29 calls) fftw : 0.06s CPU 0.06s WALL ( 1952 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.02s CPU 0.02s WALL ( 1981 calls) PWSCF : 0.20s CPU 0.21s WALL This run was terminated on: 12: 2:31 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Cu.phX_pbe_one_mode.out10000644000175000017500000003114112341332530023641 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 4:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 18 6454 453 102 Max 290 50 19 6456 462 104 Sum 1159 199 73 25821 1837 411 Calculation of q = 1.0000000 0.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 22 6454 453 140 Max 290 50 23 6456 462 141 Sum 1159 199 91 25821 1837 561 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 6.900000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /home/espresso/SVN/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 128 Methfessel-Paxton smearing, width (Ry)= 0.0100 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 65, 10) NL pseudopotentials 0.02 Mb ( 65, 18) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6455) G-vector shells 0.00 Mb ( 282) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 65, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/copper.save/charge-density.dat Starting wfc are 9 atomic + 1 random wfc Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 9.09E-11, avg # of iterations = 13.0 total cpu time spent up to now is 3.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 14.8688 ev Writing output data file copper.save bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 461 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 128 Methfessel-Paxton smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Cu read from file: /home/espresso/SVN/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - To be done Representation 3 1 modes - Not done in this run Compute atoms: 1, Alpha used in Ewald sum = 2.8000 PHONON : 6.56s CPU 6.64s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 7.9 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.859E-05 iter # 2 total cpu time : 9.4 secs av.it.: 10.2 thresh= 4.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.219E-07 iter # 3 total cpu time : 10.9 secs av.it.: 9.2 thresh= 6.495E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.020E-08 iter # 4 total cpu time : 12.2 secs av.it.: 7.9 thresh= 1.738E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.553E-11 iter # 5 total cpu time : 13.6 secs av.it.: 9.1 thresh= 5.052E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-13 Maximum CPU time exceeded max_seconds = 12.00 elapsed seconds = 12.67 PHONON : 13.40s CPU 13.64s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 1.75s CPU 1.76s WALL ( 1 calls) phq_init : 1.75s CPU 1.76s WALL ( 1 calls) set_drhoc : 0.80s CPU 0.80s WALL ( 3 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.50s CPU 0.50s WALL ( 2 calls) newd : 0.06s CPU 0.06s WALL ( 2 calls) dvanqq : 0.21s CPU 0.21s WALL ( 1 calls) drho : 0.44s CPU 0.45s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.62s CPU 0.62s WALL ( 1 calls) phqscf : 6.84s CPU 7.00s WALL ( 1 calls) phqscf : 6.84s CPU 7.00s WALL ( 2 calls) solve_linter : 6.84s CPU 7.00s WALL ( 1 calls) dynmat0 : 0.62s CPU 0.62s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.05s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.56s CPU 0.56s WALL ( 1 calls) dynmat_us : 0.05s CPU 0.05s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.84s CPU 7.00s WALL ( 3 calls) solve_linter : 6.84s CPU 7.00s WALL ( 2 calls) solve_linter : 6.84s CPU 7.00s WALL ( 3 calls) dvqpsi_us : 0.10s CPU 0.11s WALL ( 64 calls) ortho : 0.04s CPU 0.03s WALL ( 320 calls) cgsolve : 3.08s CPU 3.15s WALL ( 320 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 320 calls) addusddens : 0.46s CPU 0.46s WALL ( 8 calls) vpsifft : 0.13s CPU 0.15s WALL ( 256 calls) dv_of_drho : 0.10s CPU 0.10s WALL ( 5 calls) mix_pot : 0.01s CPU 0.02s WALL ( 5 calls) psymdvscf : 0.12s CPU 0.12s WALL ( 5 calls) newdq : 0.27s CPU 0.27s WALL ( 5 calls) adddvscf : 0.02s CPU 0.02s WALL ( 256 calls) dvqpsi_us : 0.10s CPU 0.11s WALL ( 64 calls) dvqpsi_us_on : 0.03s CPU 0.04s WALL ( 64 calls) cgsolve : 3.08s CPU 3.15s WALL ( 320 calls) ch_psi : 3.01s CPU 3.09s WALL ( 3490 calls) ch_psi : 3.01s CPU 3.09s WALL ( 3490 calls) h_psiq : 2.80s CPU 2.88s WALL ( 3490 calls) last : 0.20s CPU 0.19s WALL ( 3490 calls) h_psiq : 2.80s CPU 2.88s WALL ( 3490 calls) firstfft : 1.65s CPU 1.74s WALL ( 16336 calls) secondfft : 0.82s CPU 0.84s WALL ( 16336 calls) add_vuspsi : 0.10s CPU 0.10s WALL ( 5405 calls) incdrhoscf : 0.20s CPU 0.21s WALL ( 320 calls) addusdbec : 0.02s CPU 0.02s WALL ( 512 calls) General routines calbec : 0.24s CPU 0.24s WALL ( 10623 calls) fft : 0.12s CPU 0.13s WALL ( 125 calls) ffts : 0.01s CPU 0.01s WALL ( 82 calls) fftw : 3.43s CPU 3.47s WALL ( 66156 calls) cinterpolate : 0.01s CPU 0.02s WALL ( 13 calls) davcio : 0.00s CPU 0.03s WALL ( 2094 calls) write_rec : 0.00s CPU 0.01s WALL ( 5 calls) PHONON : 13.40s CPU 13.64s WALL This run was terminated on: 12: 4:38 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Au.phX_rel.out20000644000175000017500000003431012341332530022010 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 3:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 204 70 30 3796 777 222 Max 205 71 31 3797 791 225 Sum 817 283 121 15185 3143 893 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 1.000000000 0.000000000 0.000000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Bands found: reading from /home/espresso/SVN/espresso/tempdir/_ph0/ Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 204 70 30 3796 777 222 Max 205 71 31 3797 791 225 Sum 817 283 121 15185 3143 893 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 35.0000 Ry charge density cut-off = 400.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 595.4398 ( 3797 G-vectors) FFT grid: ( 36, 36, 36) G cutoff = 208.4039 ( 777 G-vectors) smooth grid: ( 24, 24, 24) number of k points= 40 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: 5d4760394a1c1c8d002f32975df2ea42 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 5.89s CPU 5.93s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 3 total cpu time : 7.9 secs av.it.: 8.6 thresh= 1.354E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.429E-09 iter # 4 total cpu time : 10.0 secs av.it.: 9.3 thresh= 5.856E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.437E-10 iter # 5 total cpu time : 12.2 secs av.it.: 9.0 thresh= 1.199E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.357E-13 iter # 6 total cpu time : 14.5 secs av.it.: 9.2 thresh= 7.973E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.212E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 18.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.077E-06 iter # 2 total cpu time : 22.9 secs av.it.: 10.2 thresh= 2.253E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.012E-07 iter # 3 total cpu time : 27.1 secs av.it.: 10.0 thresh= 6.334E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.148E-10 iter # 4 total cpu time : 31.5 secs av.it.: 10.3 thresh= 1.774E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.330E-12 iter # 5 total cpu time : 35.6 secs av.it.: 9.5 thresh= 1.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.007E-14 iter # 6 total cpu time : 39.7 secs av.it.: 9.4 thresh= 1.417E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.985E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.573350 [THz] = 85.837718 [cm-1] freq ( 2) = 2.573350 [THz] = 85.837718 [cm-1] freq ( 3) = 4.649347 [THz] = 155.085534 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 85.8 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 155.1 [cm-1] --> A_2u X_4' M_4' PHONON : 39.41s CPU 39.80s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 2.39s CPU 2.40s WALL ( 1 calls) phq_init : 2.39s CPU 2.40s WALL ( 1 calls) set_drhoc : 0.17s CPU 0.17s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.87s CPU 0.87s WALL ( 2 calls) newd : 0.15s CPU 0.15s WALL ( 2 calls) drho : 2.06s CPU 2.07s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 33.51s CPU 33.86s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 33.51s CPU 33.86s WALL ( 1 calls) solve_linter : 33.33s CPU 33.68s WALL ( 2 calls) drhodv : 0.18s CPU 0.18s WALL ( 2 calls) phqscf : 33.51s CPU 33.86s WALL ( 1 calls) solve_linter : 33.33s CPU 33.68s WALL ( 2 calls) solve_linter : 33.33s CPU 33.68s WALL ( 2 calls) dvqpsi_us : 0.95s CPU 0.96s WALL ( 40 calls) ortho : 0.42s CPU 0.42s WALL ( 320 calls) cgsolve : 21.53s CPU 21.78s WALL ( 320 calls) incdrhoscf : 1.72s CPU 1.73s WALL ( 320 calls) addusddens : 1.32s CPU 1.31s WALL ( 12 calls) vpsifft : 1.30s CPU 1.31s WALL ( 280 calls) dv_of_drho : 0.03s CPU 0.03s WALL ( 16 calls) mix_pot : 0.01s CPU 0.03s WALL ( 10 calls) psymdvscf : 0.60s CPU 0.60s WALL ( 10 calls) newdq : 1.59s CPU 1.60s WALL ( 10 calls) adddvscf : 0.29s CPU 0.29s WALL ( 280 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.95s CPU 0.96s WALL ( 40 calls) dvqpsi_us_on : 0.61s CPU 0.61s WALL ( 40 calls) cgsolve : 21.53s CPU 21.78s WALL ( 320 calls) ch_psi : 21.30s CPU 21.54s WALL ( 3681 calls) ch_psi : 21.30s CPU 21.54s WALL ( 3681 calls) h_psiq : 18.96s CPU 19.18s WALL ( 3681 calls) last : 2.32s CPU 2.32s WALL ( 3681 calls) h_psiq : 18.96s CPU 19.18s WALL ( 3681 calls) firstfft : 8.55s CPU 8.76s WALL ( 35628 calls) secondfft : 6.89s CPU 6.96s WALL ( 35628 calls) add_vuspsi : 1.03s CPU 1.01s WALL ( 3681 calls) incdrhoscf : 1.72s CPU 1.73s WALL ( 320 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 1.90s CPU 1.89s WALL ( 8462 calls) fft : 0.08s CPU 0.08s WALL ( 167 calls) ffts : 0.01s CPU 0.01s WALL ( 89 calls) fftw : 16.71s CPU 17.04s WALL ( 175492 calls) cinterpolate : 0.02s CPU 0.02s WALL ( 36 calls) davcio : 0.00s CPU 0.07s WALL ( 1573 calls) write_rec : 0.01s CPU 0.02s WALL ( 12 calls) PHONON : 39.41s CPU 39.80s WALL This run was terminated on: 12: 4:18 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/si.phG.out20000644000175000017500000002713112341332530021176 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 21 682 682 132 Max 64 64 22 686 686 135 Sum 253 253 85 2733 2733 531 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 Calculation of q = 0.0000000 0.0000000 0.0000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done PHONON : 0.16s CPU 0.17s WALL Dielectric constant in cartesian axis ( 13.806406143 0.000000000 0.000000000 ) ( 0.000000000 13.806406143 -0.000000000 ) ( 0.000000000 -0.000000000 13.806406143 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( 0.00000 -0.07568 -0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 2 total cpu time : 0.3 secs av.it.: 9.5 thresh= 4.353E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.273E-09 iter # 3 total cpu time : 0.5 secs av.it.: 9.5 thresh= 5.721E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-11 iter # 4 total cpu time : 0.7 secs av.it.: 8.9 thresh= 5.767E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.411E-14 iter # 5 total cpu time : 0.9 secs av.it.: 9.4 thresh= 1.847E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.518E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 1.0 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.333E-07 iter # 2 total cpu time : 1.2 secs av.it.: 9.4 thresh= 3.651E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.768E-09 iter # 3 total cpu time : 1.3 secs av.it.: 9.3 thresh= 6.905E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.399E-11 iter # 4 total cpu time : 1.5 secs av.it.: 9.2 thresh= 6.633E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.702E-14 iter # 5 total cpu time : 1.7 secs av.it.: 9.5 thresh= 3.115E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.806406143 0.000000000 0.000000000 ) ( 0.000000000 13.806406143 -0.000000000 ) ( 0.000000000 -0.000000000 13.806406143 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( 0.00000 -0.07568 -0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.099926 [THz] = 3.333156 [cm-1] freq ( 2) = 0.099926 [THz] = 3.333156 [cm-1] freq ( 3) = 0.099926 [THz] = 3.333156 [cm-1] freq ( 4) = 15.294094 [THz] = 510.156057 [cm-1] freq ( 5) = 15.294094 [THz] = 510.156057 [cm-1] freq ( 6) = 15.294094 [THz] = 510.156057 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 3.3 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 510.2 [cm-1] --> T_2g G_25' G_5+ R PHONON : 1.62s CPU 1.69s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: DYNAMICAL MATRIX: phqscf : 1.46s CPU 1.51s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.46s CPU 1.51s WALL ( 1 calls) solve_linter : 1.45s CPU 1.50s WALL ( 2 calls) drhodv : 0.00s CPU 0.01s WALL ( 2 calls) phqscf : 1.46s CPU 1.51s WALL ( 1 calls) solve_linter : 1.45s CPU 1.50s WALL ( 2 calls) solve_linter : 1.45s CPU 1.50s WALL ( 2 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 30 calls) ortho : 0.00s CPU 0.00s WALL ( 270 calls) cgsolve : 0.83s CPU 0.89s WALL ( 270 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 270 calls) vpsifft : 0.08s CPU 0.07s WALL ( 240 calls) dv_of_drho : 0.00s CPU 0.01s WALL ( 27 calls) mix_pot : 0.00s CPU 0.01s WALL ( 9 calls) psymdvscf : 0.41s CPU 0.41s WALL ( 9 calls) dvqpsi_us : 0.01s CPU 0.01s WALL ( 30 calls) dvqpsi_us_on : 0.01s CPU 0.00s WALL ( 30 calls) cgsolve : 0.83s CPU 0.89s WALL ( 270 calls) ch_psi : 0.79s CPU 0.85s WALL ( 2715 calls) ch_psi : 0.79s CPU 0.85s WALL ( 2715 calls) h_psiq : 0.72s CPU 0.77s WALL ( 2715 calls) last : 0.07s CPU 0.07s WALL ( 2715 calls) h_psiq : 0.72s CPU 0.77s WALL ( 2715 calls) firstfft : 0.30s CPU 0.32s WALL ( 9955 calls) secondfft : 0.31s CPU 0.33s WALL ( 9955 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 2715 calls) incdrhoscf : 0.08s CPU 0.08s WALL ( 270 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 5710 calls) fft : 0.00s CPU 0.01s WALL ( 84 calls) ffts : 0.00s CPU 0.00s WALL ( 42 calls) fftw : 0.73s CPU 0.73s WALL ( 24230 calls) davcio : 0.00s CPU 0.01s WALL ( 990 calls) write_rec : 0.01s CPU 0.02s WALL ( 11 calls) PHONON : 1.62s CPU 1.69s WALL This run was terminated on: 12: 2:36 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Cu.scf_pbe.out0000644000175000017500000003263512341332530021740 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 4:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 18 6454 453 102 Max 290 50 19 6456 462 104 Sum 1159 199 73 25821 1837 411 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 6.900000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /home/espresso/SVN/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 59, 10) NL pseudopotentials 0.02 Mb ( 59, 18) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6455) G-vector shells 0.00 Mb ( 283) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 59, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 10.99972, renormalised to 11.00000 Starting wfc are 9 randomized atomic wfcs + 1 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 0.9 secs per-process dynamical memory: 13.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 1.2 secs total energy = -213.09995367 Ry Harris-Foulkes estimate = -213.23311260 Ry estimated scf accuracy < 0.12136987 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.0 total cpu time spent up to now is 1.5 secs total energy = -213.10584146 Ry Harris-Foulkes estimate = -213.31776034 Ry estimated scf accuracy < 0.16688996 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 2.9 total cpu time spent up to now is 1.8 secs total energy = -213.19875113 Ry Harris-Foulkes estimate = -213.20217641 Ry estimated scf accuracy < 0.00556723 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.1 secs total energy = -213.19997206 Ry Harris-Foulkes estimate = -213.20003811 Ry estimated scf accuracy < 0.00007966 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-07, avg # of iterations = 3.0 total cpu time spent up to now is 2.4 secs total energy = -213.20013165 Ry Harris-Foulkes estimate = -213.20014892 Ry estimated scf accuracy < 0.00000226 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2.7 secs total energy = -213.20013629 Ry Harris-Foulkes estimate = -213.20013694 Ry estimated scf accuracy < 0.00000260 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 3.0 secs total energy = -213.20013609 Ry Harris-Foulkes estimate = -213.20013677 Ry estimated scf accuracy < 0.00000045 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs total energy = -213.20013597 Ry Harris-Foulkes estimate = -213.20013622 Ry estimated scf accuracy < 0.00000033 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.5 secs total energy = -213.20013607 Ry Harris-Foulkes estimate = -213.20013607 Ry estimated scf accuracy < 3.6E-09 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 3.8 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev): 6.2863 11.9340 12.1263 12.1263 12.7975 12.7975 34.3367 39.1703 39.3026 39.3026 k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev): 8.8898 11.6661 12.0804 12.3067 12.7744 13.4613 26.1039 31.5675 39.0864 39.3212 k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev): 10.3025 11.8153 12.1838 12.3551 13.3877 15.0806 19.3766 32.7506 34.3624 36.2410 k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev): 7.6807 11.6361 12.2389 12.3466 12.7123 13.0209 30.2044 34.6733 36.6897 38.7710 k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev): 9.7852 11.1805 12.2110 12.7623 13.3043 13.5634 27.0522 30.4200 30.9706 35.1861 k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev): 10.9353 11.1871 11.9372 12.8526 13.4026 18.2982 21.3887 24.8574 27.0721 39.0243 k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev): 10.4599 11.4774 11.7773 12.5620 13.1552 14.8063 23.0590 28.5936 31.5997 39.3530 k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev): 10.4357 10.8615 12.9026 13.1646 13.4572 16.2551 23.8402 25.2562 28.8556 34.6223 k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev): 9.5749 12.0704 12.0704 12.4029 13.2209 13.2209 21.8657 37.2262 37.2262 37.4306 k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev): 10.9171 11.4095 11.8900 12.5566 13.1999 17.0793 20.2250 26.0860 32.7242 35.9660 the Fermi energy is 14.8685 ev ! total energy = -213.20013608 Ry Harris-Foulkes estimate = -213.20013608 Ry estimated scf accuracy < 9.4E-10 Ry total all-electron energy = -3309.957154 Ry The total energy is the sum of the following terms: one-electron contribution = -31.86176498 Ry hartree contribution = 15.00702627 Ry xc contribution = -19.53715560 Ry ewald contribution = -80.40120449 Ry one-center paw contrib. = -96.40687770 Ry smearing contrib. (-TS) = -0.00015959 Ry convergence has been achieved in 10 iterations Writing output data file copper.save init_run : 0.54s CPU 0.55s WALL ( 1 calls) electrons : 2.84s CPU 2.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 0.60s CPU 0.60s WALL ( 10 calls) sum_band : 0.46s CPU 0.46s WALL ( 10 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 11 calls) newd : 0.32s CPU 0.32s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 210 calls) cegterg : 0.58s CPU 0.59s WALL ( 100 calls) Called by *egterg: h_psi : 0.46s CPU 0.46s WALL ( 347 calls) s_psi : 0.01s CPU 0.01s WALL ( 347 calls) g_psi : 0.00s CPU 0.00s WALL ( 237 calls) cdiaghg : 0.09s CPU 0.10s WALL ( 337 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 347 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 447 calls) fft : 0.18s CPU 0.18s WALL ( 172 calls) ffts : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.34s CPU 0.34s WALL ( 6456 calls) interpolate : 0.03s CPU 0.03s WALL ( 21 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.14s CPU 0.13s WALL ( 6649 calls) PAW routines PAW_pot : 1.27s CPU 1.34s WALL ( 11 calls) PAW_symme : 0.01s CPU 0.01s WALL ( 21 calls) PWSCF : 3.80s CPU 3.90s WALL This run was terminated on: 12: 4:23 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/ni.phX.out10000644000175000017500000011365012341332530021213 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 40 15 1604 351 82 Max 113 41 16 1607 355 83 Sum 451 163 61 6423 1411 331 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000020 0.000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 40 21 1604 351 132 Max 113 41 22 1607 354 135 Sum 451 163 85 6423 1411 531 Generating pointlists ... bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.650000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) Starting magnetic structure atomic species magnetization Ni 0.500 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 Dense grid: 6423 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 50, 9) NL pseudopotentials 0.01 Mb ( 50, 18) Each V/rho on FFT grid 0.16 Mb ( 5103, 2) Each G-vector array 0.01 Mb ( 1607) G-vector shells 0.00 Mb ( 113) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 50, 36) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.00 Mb ( 18, 9) Check: negative/imaginary core charge= -0.000020 0.000000 The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/nickel.save/charge-density.dat Starting wfc are 6 atomic + 3 random wfc Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 14.2 total cpu time spent up to now is 1.2 secs End of band structure calculation ------ SPIN UP ------------ k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149 41.0572 k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400 34.3340 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.0497 11.8391 11.8391 12.3407 13.3548 13.3548 23.0056 37.0640 39.2804 k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400 34.3340 k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 8.5760 11.2606 11.8475 12.1425 12.7668 13.6871 27.1067 32.6469 39.6746 k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev): 9.6701 11.5296 11.9965 12.2062 13.5687 15.4907 20.5039 33.7472 36.0292 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev): 9.3898 10.5912 12.0590 12.7245 13.4955 13.7977 28.1586 31.5090 32.3304 k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.3965 10.6513 11.6344 12.9299 13.5298 19.0432 22.3296 26.0133 28.3128 k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev): 7.3628 11.1874 12.0407 12.1509 12.7078 13.1527 31.2714 36.2548 36.8253 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400 34.3340 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev): 9.7870 10.1749 12.8811 13.3190 13.6376 16.7913 24.9833 26.3769 30.0889 k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev): 5.8691 11.5863 11.8448 11.8448 12.8770 12.8770 35.2155 39.1149 41.0572 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 10.3744 11.0279 11.5681 12.5164 13.2833 17.7604 21.2406 27.2400 34.3340 k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev): 10.0201 11.0652 11.4391 12.5048 13.2471 15.3185 24.0963 29.7578 32.8996 ------ SPIN DOWN ---------- k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9857 41.0914 k =-0.1250 0.1250 1.1250 ( 176 PWs) bands (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.3750 0.3750-0.1250 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.3750 0.3750 0.8750 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k = 0.3750-0.3750 1.6250 ( 174 PWs) bands (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k = 0.1250-0.1250 0.3750 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k = 0.1250-0.1250 1.3750 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k =-0.1250 0.6250 0.1250 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k =-0.1250 0.6250 1.1250 ( 179 PWs) bands (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 0.8750 ( 179 PWs) bands (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.6250-0.1250 1.8750 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k = 0.3750 0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.3750 0.1250 1.6250 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k =-0.1250-0.8750 0.1250 ( 176 PWs) bands (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.1250-0.8750 1.1250 ( 176 PWs) bands (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k =-0.3750 0.3750 0.3750 ( 174 PWs) bands (ev): 9.3301 12.5973 12.5973 12.6755 14.2219 14.2219 23.2884 36.9017 39.3684 k =-0.3750 0.3750 1.3750 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k = 0.3750-0.3750 1.1250 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.3750-0.3750 2.1250 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250-0.3750 ( 171 PWs) bands (ev): 8.6214 11.9890 12.5914 12.9256 13.5916 14.4944 27.2784 32.7147 39.6089 k = 0.3750-0.1250 0.6250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k =-0.3750 0.6250 0.3750 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k =-0.3750 0.6250 1.3750 ( 172 PWs) bands (ev): 10.1808 12.1364 12.7459 12.7904 14.4655 15.8886 20.9015 33.7528 36.0975 k =-0.1250 0.3750 0.1250 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k =-0.1250 0.3750 1.1250 ( 179 PWs) bands (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.1250-0.1250 0.6250 ( 178 PWs) bands (ev): 9.5394 11.3397 12.7032 13.5717 14.3254 14.5129 28.2786 31.5784 32.3843 k = 0.1250-0.1250 1.6250 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k =-0.1250 0.8750 0.6250 ( 179 PWs) bands (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k =-0.1250 0.8750 1.6250 ( 179 PWs) bands (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250-0.1250 ( 179 PWs) bands (ev): 10.8789 11.3194 12.3415 13.6408 14.5090 19.3203 22.5345 26.1701 28.4085 k = 0.8750 0.6250 0.8750 ( 169 PWs) bands (ev): 7.3337 11.9950 12.8317 13.0160 13.4833 13.9138 31.3758 36.3334 36.7659 k = 0.1250 0.6250 0.3750 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250 0.6250 1.3750 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k = 0.6250 0.3750 0.1250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.6250 0.3750 1.1250 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 k = 0.1250-0.1250-0.8750 ( 176 PWs) bands (ev): 10.2064 10.8929 13.6498 14.1049 14.5802 17.0377 25.1827 26.4723 30.1026 k = 0.1250-0.1250 0.1250 ( 172 PWs) bands (ev): 5.8245 12.4416 12.7268 12.7268 13.5946 13.5946 35.2396 38.9857 41.0914 k =-0.3750 1.1250 0.3750 ( 176 PWs) bands (ev): 10.9677 11.5079 12.2772 13.2424 14.2143 18.1050 21.5393 27.3702 34.3960 k =-0.3750 1.1250 1.3750 ( 174 PWs) bands (ev): 10.3484 11.6738 12.1544 13.2532 14.1297 15.9157 24.3089 29.8493 32.9696 the Fermi energy is 14.2800 ev Writing output data file nickel.save bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' To be done Representation 2 2 modes -E_u X_5' M_5' To be done Alpha used in Ewald sum = 2.8000 PHONON : 2.37s CPU 2.42s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.363E-04 iter # 2 total cpu time : 2.9 secs av.it.: 6.8 thresh= 2.089E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.514E-04 iter # 3 total cpu time : 3.1 secs av.it.: 6.2 thresh= 1.586E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-08 iter # 4 total cpu time : 3.3 secs av.it.: 6.6 thresh= 1.802E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.947E-10 iter # 5 total cpu time : 3.5 secs av.it.: 5.8 thresh= 1.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.585E-12 iter # 6 total cpu time : 3.7 secs av.it.: 6.2 thresh= 3.096E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.403E-14 iter # 7 total cpu time : 3.9 secs av.it.: 6.5 thresh= 2.324E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 4.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-05 iter # 2 total cpu time : 4.8 secs av.it.: 7.7 thresh= 3.635E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.027E-07 iter # 3 total cpu time : 5.2 secs av.it.: 7.5 thresh= 7.090E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-09 iter # 4 total cpu time : 5.6 secs av.it.: 6.9 thresh= 5.462E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.325E-12 iter # 5 total cpu time : 6.1 secs av.it.: 7.0 thresh= 2.308E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-13 iter # 6 total cpu time : 6.5 secs av.it.: 7.4 thresh= 3.682E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.917E-15 Maximum CPU time exceeded max_seconds = 6.00 elapsed seconds = 6.03 PHONON : 6.28s CPU 6.50s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.52s CPU 0.52s WALL ( 1 calls) phq_init : 0.52s CPU 0.52s WALL ( 1 calls) set_drhoc : 0.21s CPU 0.21s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.35s CPU 0.35s WALL ( 2 calls) newd : 0.02s CPU 0.02s WALL ( 2 calls) dvanqq : 0.06s CPU 0.06s WALL ( 1 calls) drho : 0.16s CPU 0.16s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.18s CPU 0.18s WALL ( 1 calls) phqscf : 3.91s CPU 4.08s WALL ( 1 calls) phqscf : 3.91s CPU 4.08s WALL ( 2 calls) solve_linter : 3.90s CPU 4.07s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 0.18s CPU 0.18s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.15s CPU 0.15s WALL ( 1 calls) dynmat_us : 0.03s CPU 0.03s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.91s CPU 4.08s WALL ( 3 calls) solve_linter : 3.90s CPU 4.07s WALL ( 3 calls) solve_linter : 3.90s CPU 4.07s WALL ( 4 calls) dvqpsi_us : 0.11s CPU 0.11s WALL ( 120 calls) ortho : 0.05s CPU 0.06s WALL ( 760 calls) cgsolve : 1.99s CPU 2.09s WALL ( 760 calls) incdrhoscf : 0.18s CPU 0.20s WALL ( 760 calls) addusddens : 0.25s CPU 0.25s WALL ( 15 calls) vpsifft : 0.14s CPU 0.14s WALL ( 640 calls) dv_of_drho : 0.17s CPU 0.18s WALL ( 19 calls) mix_pot : 0.02s CPU 0.03s WALL ( 13 calls) psymdvscf : 0.65s CPU 0.65s WALL ( 13 calls) newdq : 0.26s CPU 0.26s WALL ( 13 calls) adddvscf : 0.04s CPU 0.04s WALL ( 640 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) dvqpsi_us : 0.11s CPU 0.11s WALL ( 120 calls) dvqpsi_us_on : 0.06s CPU 0.06s WALL ( 120 calls) cgsolve : 1.99s CPU 2.09s WALL ( 760 calls) ch_psi : 1.89s CPU 2.00s WALL ( 6008 calls) ch_psi : 1.89s CPU 2.00s WALL ( 6008 calls) h_psiq : 1.59s CPU 1.69s WALL ( 6008 calls) last : 0.29s CPU 0.28s WALL ( 6008 calls) h_psiq : 1.59s CPU 1.69s WALL ( 6008 calls) firstfft : 0.63s CPU 0.67s WALL ( 28701 calls) secondfft : 0.55s CPU 0.60s WALL ( 28701 calls) add_vuspsi : 0.10s CPU 0.11s WALL ( 7303 calls) incdrhoscf : 0.18s CPU 0.20s WALL ( 760 calls) addusdbec : 0.02s CPU 0.03s WALL ( 880 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.26s CPU 0.28s WALL ( 15671 calls) fft : 0.14s CPU 0.15s WALL ( 672 calls) ffts : 0.00s CPU 0.01s WALL ( 212 calls) fftw : 1.58s CPU 1.66s WALL ( 90320 calls) cinterpolate : 0.02s CPU 0.02s WALL ( 82 calls) davcio : 0.01s CPU 0.04s WALL ( 3673 calls) write_rec : 0.02s CPU 0.02s WALL ( 14 calls) PHONON : 6.28s CPU 6.50s WALL This run was terminated on: 12: 2:46 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Cu.phG_pbe.out10000644000175000017500000002315512341332530021761 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 18 6454 453 102 Max 290 50 19 6456 462 104 Sum 1159 199 73 25821 1837 411 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 461 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Cu read from file: /home/espresso/SVN/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 2.34s CPU 2.37s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -1.2539E-37 Pert. # 2: Fermi energy shift (Ry) = -4.4806E-25 1.2539E-37 Pert. # 3: Fermi energy shift (Ry) = -1.7233E-26 -1.2539E-37 iter # 1 total cpu time : 4.9 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.259E-07 Pert. # 1: Fermi energy shift (Ry) = -6.8932E-26 -9.7958E-40 Pert. # 2: Fermi energy shift (Ry) = -2.7573E-25 -2.4489E-40 Pert. # 3: Fermi energy shift (Ry) = 2.7573E-25 -4.8979E-40 iter # 2 total cpu time : 7.6 secs av.it.: 10.3 thresh= 9.088E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.594E-08 Maximum CPU time exceeded max_seconds = 5.00 elapsed seconds = 6.66 PHONON : 7.48s CPU 7.63s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 1.31s CPU 1.31s WALL ( 1 calls) phq_init : 1.31s CPU 1.31s WALL ( 1 calls) set_drhoc : 0.80s CPU 0.80s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) init_us_1 : 0.25s CPU 0.25s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) dvanqq : 0.16s CPU 0.16s WALL ( 1 calls) drho : 0.10s CPU 0.11s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.57s CPU 0.57s WALL ( 1 calls) phqscf : 5.14s CPU 5.26s WALL ( 1 calls) phqscf : 5.14s CPU 5.26s WALL ( 2 calls) solve_linter : 5.14s CPU 5.26s WALL ( 1 calls) dynmat0 : 0.57s CPU 0.57s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.56s CPU 0.56s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 5.14s CPU 5.26s WALL ( 3 calls) solve_linter : 5.14s CPU 5.26s WALL ( 2 calls) solve_linter : 5.14s CPU 5.26s WALL ( 3 calls) dvqpsi_us : 0.05s CPU 0.05s WALL ( 30 calls) ortho : 0.00s CPU 0.01s WALL ( 60 calls) cgsolve : 0.53s CPU 0.54s WALL ( 60 calls) incdrhoscf : 0.04s CPU 0.04s WALL ( 60 calls) addusddens : 0.14s CPU 0.15s WALL ( 3 calls) vpsifft : 0.02s CPU 0.02s WALL ( 30 calls) dv_of_drho : 0.12s CPU 0.12s WALL ( 6 calls) mix_pot : 0.01s CPU 0.02s WALL ( 2 calls) ef_shift : 0.01s CPU 0.01s WALL ( 2 calls) localdos : 0.03s CPU 0.04s WALL ( 1 calls) psymdvscf : 1.16s CPU 1.16s WALL ( 2 calls) newdq : 0.15s CPU 0.15s WALL ( 2 calls) adddvscf : 0.00s CPU 0.00s WALL ( 30 calls) dvqpsi_us : 0.05s CPU 0.05s WALL ( 30 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 30 calls) cgsolve : 0.53s CPU 0.54s WALL ( 60 calls) ch_psi : 0.52s CPU 0.53s WALL ( 597 calls) ch_psi : 0.52s CPU 0.53s WALL ( 597 calls) h_psiq : 0.49s CPU 0.49s WALL ( 597 calls) last : 0.03s CPU 0.03s WALL ( 597 calls) h_psiq : 0.49s CPU 0.49s WALL ( 597 calls) firstfft : 0.28s CPU 0.30s WALL ( 2817 calls) secondfft : 0.16s CPU 0.14s WALL ( 2817 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 597 calls) incdrhoscf : 0.04s CPU 0.04s WALL ( 60 calls) addusdbec : 0.00s CPU 0.00s WALL ( 90 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 1454 calls) fft : 0.14s CPU 0.15s WALL ( 142 calls) ffts : 0.01s CPU 0.01s WALL ( 107 calls) fftw : 0.40s CPU 0.39s WALL ( 7531 calls) cinterpolate : 0.02s CPU 0.02s WALL ( 16 calls) davcio : 0.00s CPU 0.01s WALL ( 227 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 7.48s CPU 7.63s WALL This run was terminated on: 12: 3: 2 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/si.phG.out10000644000175000017500000002330112341332530021170 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 63 21 682 682 132 Max 64 64 22 686 686 135 Sum 253 253 85 2733 2733 531 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 18.0000 Ry charge density cut-off = 72.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 189.7462 ( 683 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.19s CPU 0.20s WALL Electric Fields Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.876E-07 iter # 2 total cpu time : 0.7 secs av.it.: 9.3 thresh= 9.421E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-08 iter # 3 total cpu time : 0.8 secs av.it.: 9.2 thresh= 1.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.540E-10 iter # 4 total cpu time : 1.0 secs av.it.: 9.3 thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-12 iter # 5 total cpu time : 1.2 secs av.it.: 9.0 thresh= 1.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 13.806406143 0.000000000 0.000000000 ) ( 0.000000000 13.806406143 -0.000000000 ) ( 0.000000000 -0.000000000 13.806406143 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -0.07568 0.00000 0.00000 ) Ey ( -0.00000 -0.07568 0.00000 ) Ez ( -0.00000 0.00000 -0.07568 ) atom 2 Si Ex ( -0.07568 -0.00000 -0.00000 ) Ey ( 0.00000 -0.07568 -0.00000 ) Ez ( 0.00000 0.00000 -0.07568 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 1.3 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.895E-07 Maximum CPU time exceeded max_seconds = 1.00 elapsed seconds = 1.15 PHONON : 1.26s CPU 1.32s WALL INITIALIZATION: phq_setup : 0.00s CPU 0.00s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.01s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.92s CPU 0.96s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.02s CPU 0.03s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.12s CPU 0.13s WALL ( 1 calls) phqscf : 0.12s CPU 0.13s WALL ( 2 calls) solve_linter : 0.12s CPU 0.13s WALL ( 1 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.12s CPU 0.13s WALL ( 3 calls) solve_linter : 0.12s CPU 0.13s WALL ( 2 calls) solve_linter : 0.12s CPU 0.13s WALL ( 3 calls) dvqpsi_us : 0.03s CPU 0.04s WALL ( 90 calls) ortho : 0.00s CPU 0.00s WALL ( 210 calls) cgsolve : 0.73s CPU 0.76s WALL ( 210 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 180 calls) dv_of_drho : 0.00s CPU 0.00s WALL ( 18 calls) mix_pot : 0.00s CPU 0.00s WALL ( 6 calls) psymdvscf : 0.05s CPU 0.05s WALL ( 1 calls) dvqpsi_us : 0.03s CPU 0.04s WALL ( 90 calls) dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 90 calls) cgsolve : 0.73s CPU 0.76s WALL ( 210 calls) ch_psi : 0.69s CPU 0.72s WALL ( 2297 calls) ch_psi : 0.69s CPU 0.72s WALL ( 2297 calls) h_psiq : 0.63s CPU 0.65s WALL ( 2297 calls) last : 0.06s CPU 0.06s WALL ( 2297 calls) h_psiq : 0.63s CPU 0.65s WALL ( 2297 calls) firstfft : 0.23s CPU 0.27s WALL ( 8207 calls) secondfft : 0.28s CPU 0.28s WALL ( 8207 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 2297 calls) incdrhoscf : 0.05s CPU 0.05s WALL ( 180 calls) General routines calbec : 0.06s CPU 0.05s WALL ( 4724 calls) fft : 0.00s CPU 0.00s WALL ( 58 calls) ffts : 0.00s CPU 0.00s WALL ( 90 calls) fftw : 0.58s CPU 0.60s WALL ( 19534 calls) davcio : 0.00s CPU 0.01s WALL ( 898 calls) write_rec : 0.01s CPU 0.01s WALL ( 6 calls) PHONON : 1.26s CPU 1.32s WALL This run was terminated on: 12: 2:33 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Au.scf_rel.out0000644000175000017500000003247412341332530021753 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 3:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 204 70 22 3796 780 152 Max 205 71 23 3797 792 153 Sum 817 283 91 15185 3143 609 bravais-lattice index = 2 lattice parameter (alat) = 7.6660 a.u. unit-cell volume = 112.6280 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Au read from file: /home/espresso/SVN/espresso/pseudo/Au.rel-pz-kjpaw.UPF MD5 check sum: b956ecb87c50568e3ccd6514a7847638 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Shape of augmentation charge: PSQ Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Au 11.00 196.96655 Au( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0400 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0937500 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0937500 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0937500 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1875000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0937500 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0937500 Dense grid: 15185 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 216, 20) NL pseudopotentials 0.06 Mb ( 108, 34) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 3797) G-vector shells 0.00 Mb ( 200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 216, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.02 Mb ( 34, 2, 20) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 10.99992, renormalised to 11.00000 Starting wfc are 18 randomized atomic wfcs + 2 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.7 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs total energy = -760.27264703 Ry Harris-Foulkes estimate = -760.32295551 Ry estimated scf accuracy < 0.07076217 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 3.6 secs total energy = -760.29290368 Ry Harris-Foulkes estimate = -760.30878368 Ry estimated scf accuracy < 0.02564685 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.0 total cpu time spent up to now is 4.3 secs total energy = -760.29886162 Ry Harris-Foulkes estimate = -760.29890062 Ry estimated scf accuracy < 0.00009705 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-07, avg # of iterations = 2.7 total cpu time spent up to now is 5.0 secs total energy = -760.29887424 Ry Harris-Foulkes estimate = -760.29887449 Ry estimated scf accuracy < 0.00000070 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 1.9 total cpu time spent up to now is 5.7 secs total energy = -760.29887432 Ry Harris-Foulkes estimate = -760.29887434 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 6.4 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev): 6.4062 6.4062 10.6221 10.6221 10.7066 10.7066 11.9335 11.9335 12.9483 12.9483 13.1561 13.1561 31.9172 31.9172 32.8940 32.8940 35.5687 35.5687 36.5512 36.5512 k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev): 8.5027 8.5027 10.5480 10.5480 10.9417 10.9417 12.1383 12.1383 12.8982 12.8982 14.3203 14.3203 25.8426 25.8426 30.6839 30.6839 33.8623 33.8623 37.4672 37.4672 k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev): 8.7867 8.7867 10.5079 10.5079 11.7134 11.7134 12.5209 12.5209 14.1842 14.1842 16.3366 16.3366 19.7670 19.7670 30.7327 30.7327 32.1095 32.1095 33.2173 33.2173 k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev): 7.6802 7.6802 10.3030 10.3030 10.9490 10.9490 12.2876 12.2876 12.7620 12.7620 13.5564 13.5564 29.2220 29.2220 33.0612 33.0612 33.3980 33.3980 35.8539 35.8539 k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev): 9.0441 9.0441 9.7126 9.7126 11.4268 11.4268 12.8710 12.8710 13.7614 13.7614 14.5225 14.5225 26.0550 26.0550 29.3971 29.3971 30.6295 30.6295 33.8515 33.8515 k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev): 9.5612 9.5612 9.9956 9.9956 11.3471 11.3471 13.0245 13.0245 14.2398 14.2398 19.1959 19.1959 21.1712 21.1712 24.8293 24.8293 27.4713 27.4713 36.3250 36.3250 k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev): 9.4157 9.4157 10.3807 10.3807 10.8935 10.8935 12.4892 12.4892 13.6562 13.6562 16.0181 16.0181 23.0412 23.0412 28.0460 28.0460 30.9462 30.9462 35.4364 35.4364 k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev): 8.9337 8.9337 9.2539 9.2539 12.9211 12.9211 13.6019 13.6019 14.5410 14.5410 17.1199 17.1199 22.6294 22.6294 25.5058 25.5058 27.5802 27.5802 34.2842 34.2842 k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev): 8.3735 8.3735 10.6003 10.6003 11.8248 11.8248 12.4557 12.4557 13.6700 13.6700 14.1631 14.1631 22.3390 22.3390 31.6435 31.6435 33.9030 33.9030 35.6464 35.6464 k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev): 9.5214 9.5214 10.3476 10.3476 11.4232 11.4232 12.4138 12.4138 13.8024 13.8024 17.9831 17.9831 20.8995 20.8995 25.9885 25.9885 31.7109 31.7109 33.3295 33.3295 the Fermi energy is 16.1641 ev ! total energy = -760.29887433 Ry Harris-Foulkes estimate = -760.29887433 Ry estimated scf accuracy < 1.4E-10 Ry total all-electron energy = -38075.422223 Ry The total energy is the sum of the following terms: one-electron contribution = 14.57348847 Ry hartree contribution = 7.29715953 Ry xc contribution = -31.40563741 Ry ewald contribution = -72.36737685 Ry one-center paw contrib. = -678.39431362 Ry smearing contrib. (-TS) = -0.00219445 Ry convergence has been achieved in 6 iterations Writing output data file gold.save init_run : 0.84s CPU 0.84s WALL ( 1 calls) electrons : 4.62s CPU 4.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.12s CPU 0.12s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 2.31s CPU 2.33s WALL ( 7 calls) sum_band : 0.92s CPU 0.92s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 7 calls) newd : 0.52s CPU 0.52s WALL ( 7 calls) mix_rho : 0.03s CPU 0.03s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 150 calls) cegterg : 2.23s CPU 2.24s WALL ( 70 calls) Called by *egterg: h_psi : 1.76s CPU 1.78s WALL ( 231 calls) s_psi : 0.11s CPU 0.10s WALL ( 231 calls) g_psi : 0.01s CPU 0.01s WALL ( 151 calls) cdiaghg : 0.23s CPU 0.22s WALL ( 211 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.10s WALL ( 231 calls) General routines calbec : 0.12s CPU 0.10s WALL ( 301 calls) fft : 0.08s CPU 0.09s WALL ( 162 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 1.67s CPU 1.66s WALL ( 16632 calls) interpolate : 0.04s CPU 0.04s WALL ( 56 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.43s CPU 0.39s WALL ( 16850 calls) PAW routines PAW_pot : 1.01s CPU 1.01s WALL ( 7 calls) PAW_symme : 0.03s CPU 0.03s WALL ( 14 calls) PWSCF : 6.44s CPU 6.50s WALL This run was terminated on: 12: 3:20 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/ni.phX.out20000644000175000017500000003413212341332530021211 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 2:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 40 21 1604 351 132 Max 113 41 22 1607 354 135 Sum 451 163 85 6423 1411 531 Generating pointlists ... new r_m : 0.2917 (alat units) 1.9397 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000020 0.000000 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 1.000000000 Calculation of q = 0.0000000 0.0000000 1.0000000 Bands found: reading from /home/espresso/SVN/espresso/tempdir/_ph0/ Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 112 40 21 1604 351 132 Max 113 41 22 1607 354 135 Sum 451 163 85 6423 1411 531 Generating pointlists ... Check: negative/imaginary core charge= -0.000020 0.000000 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 6.6500 a.u. unit-cell volume = 73.5199 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 6.65000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Ni 58.6934 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 1.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 336.0507 ( 1607 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 120.9783 ( 354 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 80 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 2) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 4) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 6) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 8) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 10) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 12) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 14) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 16) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 18) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 20) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 21) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 22) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 23) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 24) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 25) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 26) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 27) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 28) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 30) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 32) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 34) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 36) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 37) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 38) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 39) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 40) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 k( 41) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500 k( 42) = ( -0.1250000 0.1250000 1.1250000), wk = 0.0000000 k( 43) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0312500 k( 44) = ( -0.3750000 0.3750000 0.8750000), wk = 0.0000000 k( 45) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0312500 k( 46) = ( 0.3750000 -0.3750000 1.6250000), wk = 0.0000000 k( 47) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0312500 k( 48) = ( 0.1250000 -0.1250000 1.3750000), wk = 0.0000000 k( 49) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000 k( 50) = ( -0.1250000 0.6250000 1.1250000), wk = 0.0000000 k( 51) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000 k( 52) = ( 0.6250000 -0.1250000 1.8750000), wk = 0.0000000 k( 53) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000 k( 54) = ( 0.3750000 0.1250000 1.6250000), wk = 0.0000000 k( 55) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000 k( 56) = ( -0.1250000 -0.8750000 1.1250000), wk = 0.0000000 k( 57) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500 k( 58) = ( -0.3750000 0.3750000 1.3750000), wk = 0.0000000 k( 59) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0312500 k( 60) = ( 0.3750000 -0.3750000 2.1250000), wk = 0.0000000 k( 61) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0625000 k( 62) = ( 0.3750000 -0.1250000 0.6250000), wk = 0.0000000 k( 63) = ( -0.3750000 0.6250000 0.3750000), wk = 0.0625000 k( 64) = ( -0.3750000 0.6250000 1.3750000), wk = 0.0000000 k( 65) = ( -0.1250000 0.3750000 0.1250000), wk = 0.0625000 k( 66) = ( -0.1250000 0.3750000 1.1250000), wk = 0.0000000 k( 67) = ( 0.1250000 -0.1250000 0.6250000), wk = 0.0312500 k( 68) = ( 0.1250000 -0.1250000 1.6250000), wk = 0.0000000 k( 69) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000 k( 70) = ( -0.1250000 0.8750000 1.6250000), wk = 0.0000000 k( 71) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000 k( 72) = ( 0.8750000 0.6250000 0.8750000), wk = 0.0000000 k( 73) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000 k( 74) = ( 0.1250000 0.6250000 1.3750000), wk = 0.0000000 k( 75) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000 k( 76) = ( 0.6250000 0.3750000 1.1250000), wk = 0.0000000 k( 77) = ( 0.1250000 -0.1250000 -0.8750000), wk = 0.0312500 k( 78) = ( 0.1250000 -0.1250000 0.1250000), wk = 0.0000000 k( 79) = ( -0.3750000 1.1250000 0.3750000), wk = 0.0625000 k( 80) = ( -0.3750000 1.1250000 1.3750000), wk = 0.0000000 PseudoPot. # 1 for Ni read from file: /home/espresso/SVN/espresso/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: Atomic displacements: There are 2 irreducible representations Representation 1 1 modes -A_2u X_4' M_4' Done Representation 2 2 modes -E_u X_5' M_5' To be done PHONON : 1.31s CPU 1.34s WALL Representation # 2 modes # 2 3 Self-consistent Calculation End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.000000000 1.000000000 2 0.000000000 1.000000000 0.000000000 3 1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 1.000000000 ) ************************************************************************** freq ( 1) = 6.617265 [THz] = 220.728194 [cm-1] freq ( 2) = 6.617265 [THz] = 220.728194 [cm-1] freq ( 3) = 8.933085 [THz] = 297.975645 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 2) = 220.7 [cm-1] --> E_u X_5' M_5' freq ( 3 - 3) = 298.0 [cm-1] --> A_2u X_4' M_4' PHONON : 1.34s CPU 1.38s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.13s CPU 0.13s WALL ( 1 calls) phq_init : 0.13s CPU 0.13s WALL ( 1 calls) set_drhoc : 0.07s CPU 0.07s WALL ( 1 calls) init_vloc : 0.01s CPU 0.01s WALL ( 2 calls) init_us_1 : 0.37s CPU 0.37s WALL ( 2 calls) newd : 0.01s CPU 0.02s WALL ( 2 calls) DYNAMICAL MATRIX: phqscf : 0.03s CPU 0.04s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 0.03s CPU 0.04s WALL ( 1 calls) solve_linter : 0.02s CPU 0.02s WALL ( 1 calls) drhodv : 0.01s CPU 0.02s WALL ( 1 calls) phqscf : 0.03s CPU 0.04s WALL ( 1 calls) solve_linter : 0.02s CPU 0.02s WALL ( 1 calls) solve_linter : 0.02s CPU 0.02s WALL ( 1 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 480 calls) fft : 0.02s CPU 0.02s WALL ( 94 calls) ffts : 0.00s CPU 0.00s WALL ( 9 calls) cinterpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.00s CPU 0.00s WALL ( 163 calls) write_rec : 0.00s CPU 0.00s WALL ( 1 calls) PHONON : 1.34s CPU 1.38s WALL This run was terminated on: 12: 2:48 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/Recover_example/reference/Cu.phX_pbe_one_mode.out20000644000175000017500000002134212341332530023644 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 11Apr2014 at 12: 4:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 22 6454 453 140 Max 290 50 23 6456 462 141 Sum 1159 199 91 25821 1837 561 1 / 1 q-points for this run, from 1 to 1: N xq(1) xq(2) xq(3) 1 1.000000000 0.000000000 0.000000000 Calculation of q = 1.0000000 0.0000000 0.0000000 Bands found: reading from /home/espresso/SVN/espresso/tempdir/_ph0/ Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 289 49 22 6454 453 140 Max 290 50 23 6456 462 141 Sum 1159 199 91 25821 1837 561 Restart in Phonon calculation bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 844.1828 ( 6455 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 461 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 128 Methfessel-Paxton smearing, width (Ry)= 0.0100 PseudoPot. # 1 for Cu read from file: /home/espresso/SVN/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 1 modes - Not done in this run Representation 2 1 modes - To be done Representation 3 1 modes - Not done in this run Compute atoms: 1, PHONON : 3.31s CPU 3.39s WALL Representation # 2 mode # 2 Self-consistent Calculation iter # 6 total cpu time : 4.8 secs av.it.: 8.6 thresh= 3.222E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.932E-15 End of self-consistent calculation Convergence has been achieved Dynamical matrix: 2 1 0.000000 0.000000 2 2 0.134929 0.000000 2 3 0.000000 0.000000 PHONON : 4.72s CPU 4.82s WALL INITIALIZATION: phq_setup : 0.08s CPU 0.08s WALL ( 1 calls) phq_init : 0.90s CPU 0.91s WALL ( 1 calls) phq_init : 0.90s CPU 0.91s WALL ( 1 calls) set_drhoc : 0.27s CPU 0.27s WALL ( 1 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.51s CPU 0.51s WALL ( 2 calls) newd : 0.06s CPU 0.06s WALL ( 2 calls) drho : 0.42s CPU 0.43s WALL ( 1 calls) DYNAMICAL MATRIX: phqscf : 1.40s CPU 1.44s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.40s CPU 1.44s WALL ( 1 calls) solve_linter : 1.38s CPU 1.41s WALL ( 1 calls) drhodv : 0.02s CPU 0.02s WALL ( 1 calls) phqscf : 1.40s CPU 1.44s WALL ( 1 calls) solve_linter : 1.38s CPU 1.41s WALL ( 1 calls) solve_linter : 1.38s CPU 1.41s WALL ( 1 calls) ortho : 0.00s CPU 0.01s WALL ( 64 calls) cgsolve : 0.62s CPU 0.63s WALL ( 64 calls) incdrhoscf : 0.04s CPU 0.04s WALL ( 64 calls) addusddens : 0.24s CPU 0.24s WALL ( 4 calls) vpsifft : 0.04s CPU 0.04s WALL ( 64 calls) dv_of_drho : 0.02s CPU 0.02s WALL ( 1 calls) mix_pot : 0.00s CPU 0.00s WALL ( 1 calls) psymdvscf : 0.02s CPU 0.02s WALL ( 1 calls) newdq : 0.05s CPU 0.05s WALL ( 1 calls) adddvscf : 0.01s CPU 0.00s WALL ( 64 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) cgsolve : 0.62s CPU 0.63s WALL ( 64 calls) ch_psi : 0.61s CPU 0.62s WALL ( 714 calls) ch_psi : 0.61s CPU 0.62s WALL ( 714 calls) h_psiq : 0.56s CPU 0.58s WALL ( 714 calls) last : 0.04s CPU 0.04s WALL ( 714 calls) h_psiq : 0.56s CPU 0.58s WALL ( 714 calls) firstfft : 0.34s CPU 0.35s WALL ( 3274 calls) secondfft : 0.16s CPU 0.17s WALL ( 3274 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 714 calls) incdrhoscf : 0.04s CPU 0.04s WALL ( 64 calls) addusdbec : 0.01s CPU 0.01s WALL ( 256 calls) drhodvus : 0.00s CPU 0.00s WALL ( 1 calls) General routines calbec : 0.06s CPU 0.06s WALL ( 2516 calls) fft : 0.06s CPU 0.07s WALL ( 63 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.49s CPU 0.50s WALL ( 9708 calls) cinterpolate : 0.01s CPU 0.01s WALL ( 6 calls) davcio : 0.00s CPU 0.01s WALL ( 711 calls) write_rec : 0.00s CPU 0.00s WALL ( 2 calls) PHONON : 4.72s CPU 4.82s WALL This run was terminated on: 12: 4:43 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/README0000644000175000017500000001267312341332531013043 0ustar mbambaThese are instructions on how to run the examples for PHonon package. These examples try to exercise all the programs and features of the PHonon package. If you find that any relevant feature isn't being tested, please contact us (or even better, write and send us a new example). To run the examples, you should follow this procedure: 1) Edit the "environment_variables" file from the main ESPRESSO directory, setting the following variables as needed: BIN_DIR = directory where ESPRESSO executables reside PSEUDO_DIR = directory where pseudopotential files reside TMP_DIR = directory to be used as temporary storage area If you have downloaded the full ESPRESSO distribution, you may set BIN_DIR=$TOPDIR/bin and PSEUDO_DIR=$TOPDIR/pseudo, where $TOPDIR is the root of the ESPRESSO source tree. TMP_DIR must be a directory you have read and write access to, with enough available space to host the temporary files produced by the example runs, and possibly offering high I/O performance (i.e., don't use an NFS-mounted directory). 2) If you want to test the parallel version of ESPRESSO, you will usually have to specify a driver program (such as "poe" or "mpirun") and the number of processors. This can be done by editing PARA_PREFIX and PARA_POSTFIX variables (in the "environment_variables" file). Parallel executables will be run by a command like this: $PARA_PREFIX ph.x $PARA_POSTFIX < file.in > file.out For example, if the command line is like this (as for an IBM SP): poe ph.x -procs 4 < file.in > file.out you should set PARA_PREFIX="poe", PARA_POSTFIX="-procs 4". See section "Running on parallel machines" of the user guide for details. Furthermore, if your machine does not support interactive use, you must run the commands specified below through the batch queueing system installed on that machine. Ask your system administrator for instructions. 3) To run a single example, go to the corresponding directory (for instance, "example/example01") and execute: ./run_example This will create a subdirectory "results", containing the input and output files generated by the calculation. Some examples take only a few seconds to run, while others may require several minutes depending on your system. 4) In each example's directory, the "reference" subdirectory contains verified output files, that you can check your results against. The reference results were generated on a Linux PC with Intel compiler. On different architectures the precise numbers could be slightly different, in particular if different FFT dimensions are automatically selected. For this reason, a plain "diff" of your results against the reference data doesn't work, or at least, it requires human inspection of the results. ----------------------------------------------------------------------- LIST AND CONTENT OF THE EXAMPLES example01: This example shows how to use pw.x and ph.x to calculate phonon frequencies at Gamma and X for Si and C in the diamond structure and for fcc-Ni. example02: This example shows how to calculate interatomic force constants in real space for AlAs in zincblende structure. example03: This example shows how to calculate electron-phonon interaction coefficients at X for fcc Al. example04: This example shows how to use pw.x and ph.x to calculate the normal modes of a molecule (CH4) at Gamma example05: This example shows how to use pw.x and ph.x to calculate the Raman tensor for AlAs. example06 This example shows how to use ph.x to calculate the phonon frequencies at Gamma and X of fcc-Pt. example07: This example tests pw.x and ph.x in several cases that require the noncollinear or the spin-orbit part of the code together with the gga. ph.x is used to calculate the phonons at X and Gamma of fcc-Pt with gga, and to calculate the phonons at X and Gamma of fcc-Ni to test the magnetic case with gga with or without spin-orbit (experimental stage). example08: This example tests ph.x together with PAW. example09: This example illustrates how to use pw.x and ph.x to calculate dynamic polarizability of methane molecules (experimental stage) example10: This example tests pw.x and ph.x for the effective charges and dielectric constants with the noncollinear or the spin-orbit part of the code (experimental stage). example11: This example tests pw.x and ph.x for the noncollinear/spin-orbit case and PAW (still experimental). example12: This example shows how to use pw.x and phcg.x to calculate the normal modes of a molecule (SiH4) at Gamma. example13: This example shows how to use pw.x, ph.x and d3.x to calculate the third-order expansion coefficients of the total energy of Si. example14: This example shows how to use ph.x to calculate the phonon frequencies on an arbitrary set of q points. The points can be generated automatically along paths or on a bi-dimensional plane. Additional feature-specific examples: Partial_example This example tests the computation of a part of the dynamical matrix. GRID_example This example shows how to use ph.x on a GRID. Image_example This example tests image parallelism of the ph.x. Recover_example: This example tests the recover feature of ph.x. GRID_recover_example This example tests the recover feature with the GRID or the images. PHonon/examples/example08/0000755000175000017500000000000012341332543013760 5ustar mbambaPHonon/examples/example08/run_xml_example0000644000175000017500000002372412341332531017107 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests ph.x with PAW" $ECHO "It calculates the phonon modes of C at the gamma and X points" $ECHO "and the vibrational modes of a molecule (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation for C with PAW-PP cat > c.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 C.pz-kjpaw.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 27.0 300.0 1.0d-9 32 32 32 0.7 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.xml > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., zue=.true. prefix='C', fildyn='Cg.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # phonon calculation at X cat > c.phX.in << EOF phonons of C at X &inputph tr2_ph=1.0d-14, prefix='C', fildyn='CX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at X...\c" $PH_COMMAND < c.phX.in > c.phX.out check_failure $? $ECHO " done" # self-consistent calculation for Cu PBE with PAW-PP cat > Cu.scf_pbe.xml << EOF 0.0 0.0 0.0 0.0 0.0 0.0 Cu.pbe-kjpaw.UPF 0.00 0.00 0.00 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 30.0 700.0 1.0d-9 0.7 smearing mp 0.01 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.xml > Cu.scf_pbe.out check_failure $? $ECHO " done" # phonon calculation at G cat > Cu.phG_pbe.in << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='Cu', fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Cu at Gamma with GGA-PBE...\c" $PH_COMMAND < Cu.phG_pbe.in > Cu.phG_pbe.out check_failure $? $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 1.0 H.pz-kjpaw.UPF 12.0 C.pz-kjpaw.UPF 0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 0.080728893 0.080728893 -0.080728893 -0.080728893 -0.080728893 0.080728893 -0.080728893 0.000000000 0.000000000 0.0000000000 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true 25.0 300.0 0.5 1.0d-10 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.xml > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example08/README0000644000175000017500000000104212341332531014632 0ustar mbambaThis example tests ph.x together with PAW. The calculation proceeds as follows: 1) make a self-consistent calculation for C (input=c.scf.in, output=c.scf.out). 2) make a phonon calculation for C at the Gamma point (input=c.phG.in, output=c.phG.out). 3) make a phonon calculation for C at the X point (input=c.phX.in, output=c.phX.out). 4) make a self-consistent calculation for ch4 in a small box (input=ch4.scf.in, output=ch4.scf.out). 5) make a phonon calculation at the Gamma point (input=ch4.phG.in, output=ch4.phG.out). PHonon/examples/example08/run_example0000755000175000017500000001427512341332531016233 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests ph.x with PAW" $ECHO "It calculates the phonon modes of C at the gamma and X points" $ECHO "and the vibrational modes of a molecule (CH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="H.pz-kjpaw.UPF C.pz-kjpaw.UPF Cu.pbe-kjpaw.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/carbon* rm -rf $TMP_DIR/_ph0/carbon* $ECHO " done" # self-consistent calculation for C with PAW-PP cat > c.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='carbon', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.68, nat= 2, ntyp= 1, nr1=32, nr2=32, nr3=32, ecutwfc = 27.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 0.0 C.pz-kjpaw.UPF ATOMIC_POSITIONS (alat) C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for C...\c" $PW_COMMAND < c.scf.in > c.scf.out check_failure $? $ECHO " done" # phonon calculation at G cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., zue=.true. prefix='carbon', fildyn='Cg.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at Gamma...\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # phonon calculation at X cat > c.phX.in << EOF phonons of C at X &inputph tr2_ph=1.0d-14, prefix='carbon', fildyn='CX.dyn', outdir='$TMP_DIR/' / 1.0 0.0 0.0 EOF $ECHO " running the phonon calculation for C at X...\c" $PH_COMMAND < c.phX.in > c.phX.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/copper* rm -rf $TMP_DIR/_ph0/copper* $ECHO " done" # self-consistent calculation for Cu PBE with PAW-PP cat > Cu.scf_pbe.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='copper', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav = 2, celldm(1) =6.90, nat= 1, ntyp= 1, occupations='smearing', smearing='mp', degauss=0.01, ecutwfc = 30.0 ecutrho = 700.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Cu 0.0 Cu.pbe-kjpaw.UPF ATOMIC_POSITIONS (alat) Cu 0.00 0.00 0.00 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running the scf calculation for Cu with GGA-PBE...\c" $PW_COMMAND < Cu.scf_pbe.in > Cu.scf_pbe.out check_failure $? $ECHO " done" # phonon calculation at G cat > Cu.phG_pbe.in << EOF phonons of Cu at Gamma &inputph tr2_ph=1.0d-14, prefix='copper', fildyn='Cug.dyn', outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running the phonon calculation for Cu at Gamma with GGA-PBE...\c" $PH_COMMAND < Cu.phG_pbe.in > Cu.phG_pbe.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/ch4* rm -rf $TMP_DIR/_ph0/ch4* $ECHO " done" # Self consistent calculation for CH4 cat > ch4.scf.in << EOF ch4 ch4 molecule in a cubic box &control calculation = 'scf', restart_mode='from_scratch', prefix='ch4', tprnfor = .true., pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =15.0, nat=5, ntyp= 2, ecutwfc =25.0, ecutrho =300.0, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / ATOMIC_SPECIES H 1.0 H.pz-kjpaw.UPF C 12.0 C.pz-kjpaw.UPF ATOMIC_POSITIONS (alat) H 0.080728893 0.080728893 0.080728893 H -0.080728893 -0.080728893 0.080728893 H 0.080728893 -0.080728893 -0.080728893 H -0.080728893 0.080728893 -0.080728893 C 0.000000000 0.000000000 0.000000000 K_POINTS 1 0.0 0.0 0.0 1.0 EOF $ECHO " running the scf calculation for CH4...\c" $PW_COMMAND < ch4.scf.in > ch4.scf.out check_failure $? $ECHO " done" # normal mode calculation for CH4 cat > ch4.nm.in << EOF vibrations of ch4 &inputph tr2_ph=4.0d-17, prefix='ch4', outdir='$TMP_DIR', amass(1)=1.d0, amass(2)=12.d0, asr=.true., zue=.true., epsil=.true., trans=.true., fildyn='ch4.dyn', / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for CH4...\c" $PH_COMMAND < ch4.nm.in > ch4.nm.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example08/reference/0000755000175000017500000000000012341332543015716 5ustar mbambaPHonon/examples/example08/reference/c.scf.out0000644000175000017500000002661312341332531017450 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:46:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Info: using nr1, nr2, nr3 values from input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 463 163 61 6567 1411 331 bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 6.680000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 180, 4) NL pseudopotentials 0.04 Mb ( 180, 16) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.05 Mb ( 6567) G-vector shells 0.00 Mb ( 116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 180, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 4.00 Mb ( 32768, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 7.99993, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.6 secs per-process dynamical memory: 14.1 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 0.7 secs total energy = -35.58329137 Ry Harris-Foulkes estimate = -35.65470215 Ry estimated scf accuracy < 0.13128699 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -35.59548216 Ry Harris-Foulkes estimate = -35.59634862 Ry estimated scf accuracy < 0.00229262 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-05, avg # of iterations = 3.0 total cpu time spent up to now is 0.8 secs total energy = -35.59652163 Ry Harris-Foulkes estimate = -35.59654433 Ry estimated scf accuracy < 0.00006836 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 2.8 total cpu time spent up to now is 0.9 secs total energy = -35.59654433 Ry Harris-Foulkes estimate = -35.59654701 Ry estimated scf accuracy < 0.00000505 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 2.4 total cpu time spent up to now is 1.0 secs total energy = -35.59654570 Ry Harris-Foulkes estimate = -35.59654578 Ry estimated scf accuracy < 0.00000016 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1.1 secs total energy = -35.59654579 Ry Harris-Foulkes estimate = -35.59654579 Ry estimated scf accuracy < 1.2E-09 Ry iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.6 total cpu time spent up to now is 1.2 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.6539 11.2129 13.0026 13.0026 k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev): -5.3444 5.7927 9.2181 11.8187 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): -2.1992 0.8511 9.4649 10.0573 k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev): -6.4897 8.5249 10.7066 11.6520 k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev): -4.2072 6.0837 8.3416 8.6813 k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev): -0.1270 2.3914 5.0209 7.1187 k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev): -3.1175 3.6700 7.2810 9.4824 k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev): -0.9282 2.9485 6.1001 7.5710 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.2309 2.7971 11.0867 11.0867 k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev): -1.1767 1.8656 5.7620 9.3467 ! total energy = -35.59654579 Ry Harris-Foulkes estimate = -35.59654579 Ry estimated scf accuracy < 1.2E-10 Ry total all-electron energy = -151.155542 Ry The total energy is the sum of the following terms: one-electron contribution = 8.80214989 Ry hartree contribution = 1.88300607 Ry xc contribution = -8.41611793 Ry ewald contribution = -25.80502057 Ry one-center paw contrib. = -12.06056325 Ry convergence has been achieved in 7 iterations Writing output data file C.save init_run : 0.36s CPU 0.39s WALL ( 1 calls) electrons : 0.59s CPU 0.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.16s CPU 0.18s WALL ( 7 calls) sum_band : 0.10s CPU 0.10s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.06s CPU 0.06s WALL ( 8 calls) mix_rho : 0.10s CPU 0.11s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 150 calls) cegterg : 0.16s CPU 0.16s WALL ( 70 calls) Called by *egterg: h_psi : 0.10s CPU 0.13s WALL ( 271 calls) s_psi : 0.00s CPU 0.01s WALL ( 271 calls) g_psi : 0.00s CPU 0.01s WALL ( 191 calls) cdiaghg : 0.02s CPU 0.02s WALL ( 261 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 271 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 341 calls) fft : 0.03s CPU 0.03s WALL ( 68 calls) ffts : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 0.06s CPU 0.08s WALL ( 2258 calls) interpolate : 0.02s CPU 0.01s WALL ( 15 calls) davcio : 0.00s CPU 0.00s WALL ( 220 calls) PAW routines PAW_pot : 0.12s CPU 0.13s WALL ( 8 calls) PAW_ddot : 0.09s CPU 0.11s WALL ( 57 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 15 calls) PWSCF : 1.20s CPU 1.33s WALL This run was terminated on: 15:46:50 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example08/reference/Cu.phG_pbe.out0000644000175000017500000002666112341332531020371 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:47:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1159 199 73 25821 1837 411 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 kinetic-energy cut-off = 30.0000 Ry charge density cut-off = 700.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.90000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Cu 63.5460 tau( 1) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 844.1828 ( 25821 G-vectors) FFT grid: ( 45, 45, 45) G cutoff = 144.7170 ( 1837 G-vectors) smooth grid: ( 18, 18, 18) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Cu read from file: /home/giannozz/trunk/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: ea8dc1758ef72f6b0f3e07e3ad212d69 Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 1 irreducible representations Representation 1 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 6.12s CPU 6.94s WALL Representation # 1 modes # 1 2 3 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 0.9088E-27 -0.1254E-36 Pert. # 2: Fermi energy shift (Ry) = 0.3282E-26 -0.1254E-36 Pert. # 3: Fermi energy shift (Ry) = -0.2491E-26 -0.6269E-37 iter # 1 total cpu time : 13.8 secs av.it.: 5.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.939E-06 Pert. # 1: Fermi energy shift (Ry) = -0.2693E-27 0.9796E-39 Pert. # 2: Fermi energy shift (Ry) = -0.1649E-26 0.9796E-39 Pert. # 3: Fermi energy shift (Ry) = 0.8078E-27 0.0000E+00 iter # 2 total cpu time : 20.9 secs av.it.: 10.1 thresh= 0.969E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.295E-07 Pert. # 1: Fermi energy shift (Ry) = -0.1346E-26 0.6122E-40 Pert. # 2: Fermi energy shift (Ry) = -0.2356E-27 0.7653E-40 Pert. # 3: Fermi energy shift (Ry) = -0.4039E-26 0.0000E+00 iter # 3 total cpu time : 28.2 secs av.it.: 9.9 thresh= 0.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-08 Pert. # 1: Fermi energy shift (Ry) = 0.3097E-26 -0.1837E-39 Pert. # 2: Fermi energy shift (Ry) = -0.2356E-26 -0.7653E-40 Pert. # 3: Fermi energy shift (Ry) = 0.2962E-26 0.0000E+00 iter # 4 total cpu time : 36.0 secs av.it.: 7.9 thresh= 0.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.442E-12 Pert. # 1: Fermi energy shift (Ry) = 0.1077E-26 -0.1837E-39 Pert. # 2: Fermi energy shift (Ry) = 0.4174E-26 0.1378E-39 Pert. # 3: Fermi energy shift (Ry) = 0.7001E-26 0.1224E-39 iter # 5 total cpu time : 43.1 secs av.it.: 9.1 thresh= 0.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.583E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 0.464975 [THz] = 15.509884 [cm-1] omega( 2) = 0.464975 [THz] = 15.509884 [cm-1] omega( 3) = 0.464975 [THz] = 15.509884 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = 15.5 [cm-1] --> T_1u G_15 G_4- I PHONON : 36.97s CPU 43.32s WALL INITIALIZATION: phq_setup : 0.24s CPU 0.25s WALL ( 1 calls) phq_init : 3.70s CPU 4.37s WALL ( 1 calls) phq_init : 3.70s CPU 4.37s WALL ( 1 calls) set_drhoc : 2.35s CPU 2.88s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.94s CPU 0.99s WALL ( 1 calls) newd : 0.09s CPU 0.09s WALL ( 1 calls) dvanqq : 0.62s CPU 0.68s WALL ( 1 calls) drho : 0.29s CPU 0.32s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 1.66s CPU 2.15s WALL ( 1 calls) phqscf : 30.84s CPU 36.37s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 30.84s CPU 36.37s WALL ( 1 calls) solve_linter : 30.83s CPU 36.34s WALL ( 1 calls) drhodv : 0.01s CPU 0.01s WALL ( 1 calls) dynmat0 : 1.66s CPU 2.15s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 1.64s CPU 2.13s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 30.84s CPU 36.37s WALL ( 1 calls) solve_linter : 30.83s CPU 36.34s WALL ( 1 calls) solve_linter : 30.83s CPU 36.34s WALL ( 1 calls) dvqpsi_us : 0.06s CPU 0.07s WALL ( 30 calls) ortho : 0.04s CPU 0.03s WALL ( 150 calls) cgsolve : 2.24s CPU 2.72s WALL ( 150 calls) incdrhoscf : 0.14s CPU 0.16s WALL ( 150 calls) addusddens : 0.87s CPU 1.03s WALL ( 6 calls) vpsifft : 0.10s CPU 0.11s WALL ( 120 calls) dv_of_drho : 0.76s CPU 0.84s WALL ( 15 calls) mix_pot : 0.13s CPU 0.31s WALL ( 5 calls) ef_shift : 0.06s CPU 0.09s WALL ( 6 calls) localdos : 0.10s CPU 0.11s WALL ( 1 calls) symdvscf : 3.26s CPU 3.58s WALL ( 5 calls) newdq : 1.23s CPU 1.52s WALL ( 5 calls) adddvscf : 0.01s CPU 0.01s WALL ( 120 calls) drhodvus : 0.01s CPU 0.01s WALL ( 1 calls) dvqpsi_us : 0.06s CPU 0.07s WALL ( 30 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 30 calls) cgsolve : 2.24s CPU 2.72s WALL ( 150 calls) ch_psi : 2.22s CPU 2.68s WALL ( 1601 calls) ch_psi : 2.22s CPU 2.68s WALL ( 1601 calls) h_psiq : 2.03s CPU 2.46s WALL ( 1601 calls) last : 0.18s CPU 0.21s WALL ( 1601 calls) h_psiq : 2.03s CPU 2.46s WALL ( 1601 calls) firstfft : 1.27s CPU 1.56s WALL ( 7594 calls) secondfft : 0.46s CPU 0.56s WALL ( 7594 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 1601 calls) incdrhoscf : 0.14s CPU 0.16s WALL ( 150 calls) addusdbec : 0.02s CPU 0.01s WALL ( 180 calls) drhodvus : 0.01s CPU 0.01s WALL ( 1 calls) General routines calbec : 0.14s CPU 0.16s WALL ( 3762 calls) fft : 0.57s CPU 0.67s WALL ( 340 calls) ffts : 0.02s CPU 0.01s WALL ( 128 calls) fftw : 1.09s CPU 1.31s WALL ( 19137 calls) cinterpolate : 0.08s CPU 0.10s WALL ( 34 calls) davcio : 0.06s CPU 0.19s WALL ( 657 calls) write_rec : 0.01s CPU 0.11s WALL ( 6 calls) PHONON : 36.97s CPU 43.32s WALL This run was terminated on: 15:48:13 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example08/reference/c.phX.out0000644000175000017500000006535412341332531017441 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:47: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 463 163 61 6567 1411 331 Check: negative/imaginary core charge= -0.000005 0.000000 Calculation of q = 1.0000000 0.0000000 0.0000000 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 463 163 85 6567 1411 531 bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 6.680000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 180, 4) NL pseudopotentials 0.04 Mb ( 180, 16) Each V/rho on FFT grid 0.50 Mb ( 32768) Each G-vector array 0.05 Mb ( 6567) G-vector shells 0.00 Mb ( 116) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 180, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : /home/giannozz/tmp/_ph0/C.save/charge-density.dat Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.4 secs per-process dynamical memory: 22.1 Mb Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.8 secs End of band structure calculation k =-0.1250 0.1250 0.1250 band energies (ev): -7.6539 11.2130 13.0026 13.0026 k = 0.8750 0.1250 0.1250 band energies (ev): -0.9282 2.9486 6.1001 7.5710 k =-0.3750 0.3750-0.1250 band energies (ev): -5.3444 5.7928 9.2181 11.8187 k = 0.6250 0.3750-0.1250 band energies (ev): -3.1175 3.6700 7.2810 9.4824 k = 0.3750-0.3750 0.6250 band energies (ev): -2.1992 0.8511 9.4650 10.0573 k = 1.3750-0.3750 0.6250 band energies (ev): -2.1992 0.8511 9.4650 10.0573 k = 0.1250-0.1250 0.3750 band energies (ev): -6.4897 8.5250 10.7067 11.6520 k = 1.1250-0.1250 0.3750 band energies (ev): -0.1270 2.3914 5.0209 7.1187 k =-0.1250 0.6250 0.1250 band energies (ev): -4.2072 6.0838 8.3416 8.6814 k = 0.8750 0.6250 0.1250 band energies (ev): -0.1270 2.3914 5.0209 7.1187 k = 0.6250-0.1250 0.8750 band energies (ev): -0.1270 2.3914 5.0209 7.1187 k = 1.6250-0.1250 0.8750 band energies (ev): -0.1270 2.3914 5.0209 7.1187 k = 0.3750 0.1250 0.6250 band energies (ev): -3.1175 3.6700 7.2810 9.4824 k = 1.3750 0.1250 0.6250 band energies (ev): -1.1767 1.8656 5.7621 9.3468 k =-0.1250-0.8750 0.1250 band energies (ev): -0.9282 2.9486 6.1001 7.5710 k = 0.8750-0.8750 0.1250 band energies (ev): -0.9282 2.9486 6.1001 7.5710 k =-0.3750 0.3750 0.3750 band energies (ev): -4.2309 2.7971 11.0868 11.0868 k = 0.6250 0.3750 0.3750 band energies (ev): -2.1992 0.8511 9.4650 10.0573 k = 0.3750-0.3750 1.1250 band energies (ev): -1.1767 1.8656 5.7621 9.3468 k = 1.3750-0.3750 1.1250 band energies (ev): -3.1175 3.6700 7.2810 9.4824 k =-0.1250-0.3750 0.3750 band energies (ev): -5.3444 5.7928 9.2181 11.8187 k = 0.8750-0.3750 0.3750 band energies (ev): -1.1767 1.8656 5.7621 9.3468 k = 0.6250 0.3750-0.3750 band energies (ev): -2.1992 0.8511 9.4650 10.0573 k = 1.6250 0.3750-0.3750 band energies (ev): -4.2309 2.7971 11.0868 11.0868 k = 0.3750 0.1250-0.1250 band energies (ev): -6.4897 8.5250 10.7067 11.6520 k = 1.3750 0.1250-0.1250 band energies (ev): -4.2072 6.0838 8.3416 8.6814 k = 0.6250 0.1250-0.1250 band energies (ev): -4.2072 6.0838 8.3416 8.6814 k = 1.6250 0.1250-0.1250 band energies (ev): -6.4897 8.5250 10.7067 11.6520 k =-0.1250 0.8750 0.6250 band energies (ev): -0.1270 2.3914 5.0209 7.1187 k = 0.8750 0.8750 0.6250 band energies (ev): -6.4897 8.5250 10.7067 11.6520 k = 0.8750 0.6250-0.1250 band energies (ev): -0.1270 2.3914 5.0209 7.1187 k = 1.8750 0.6250-0.1250 band energies (ev): -4.2072 6.0838 8.3416 8.6814 k = 0.1250 0.6250 0.3750 band energies (ev): -3.1175 3.6700 7.2810 9.4824 k = 1.1250 0.6250 0.3750 band energies (ev): -3.1175 3.6700 7.2810 9.4824 k = 0.6250 0.3750 0.1250 band energies (ev): -3.1175 3.6700 7.2810 9.4824 k = 1.6250 0.3750 0.1250 band energies (ev): -5.3444 5.7928 9.2181 11.8187 k =-0.8750 0.1250-0.1250 band energies (ev): -0.9282 2.9486 6.1001 7.5710 k = 0.1250 0.1250-0.1250 band energies (ev): -7.6539 11.2130 13.0026 13.0026 k = 1.1250 0.3750-0.3750 band energies (ev): -1.1767 1.8656 5.7621 9.3468 k = 2.1250 0.3750-0.3750 band energies (ev): -5.3444 5.7928 9.2181 11.8187 Writing output data file C.save bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 6.68000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 1.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 339.0896 ( 6567 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000 k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1250000 k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000 k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1250000 k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000 k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1250000 k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000 k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1250000 k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000 k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1250000 k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000 k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.1250000 k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000 k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1250000 k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000 k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000 k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1250000 k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000 k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000 k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0625000 k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000 k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0625000 k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000 k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0625000 k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000 k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.1250000 k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000 k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.1250000 k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000 k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.1250000 k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000 k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.1250000 k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000 k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0625000 k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000 k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0625000 k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000 PseudoPot. # 1 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Atomic displacements: There are 3 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 2 modes - To be done Alpha used in Ewald sum = 2.8000 PHONON : 2.58s CPU 2.83s WALL Representation # 1 modes # 1 2 Self-consistent Calculation iter # 1 total cpu time : 3.3 secs av.it.: 6.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.333E-07 iter # 2 total cpu time : 3.8 secs av.it.: 11.2 thresh= 0.183E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.299E-08 iter # 3 total cpu time : 4.4 secs av.it.: 10.9 thresh= 0.547E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.269E-09 iter # 4 total cpu time : 4.9 secs av.it.: 10.2 thresh= 0.164E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.390E-12 iter # 5 total cpu time : 5.5 secs av.it.: 11.5 thresh= 0.625E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.718E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 5.9 secs av.it.: 7.3 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.289E-05 iter # 2 total cpu time : 6.5 secs av.it.: 11.2 thresh= 0.170E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.605E-07 iter # 3 total cpu time : 7.0 secs av.it.: 10.9 thresh= 0.246E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.837E-09 iter # 4 total cpu time : 7.6 secs av.it.: 10.8 thresh= 0.289E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.521E-10 iter # 5 total cpu time : 8.1 secs av.it.: 9.1 thresh= 0.722E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.580E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 8.5 secs av.it.: 7.5 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.155E-04 iter # 2 total cpu time : 9.1 secs av.it.: 10.9 thresh= 0.394E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.991E-05 iter # 3 total cpu time : 9.7 secs av.it.: 10.3 thresh= 0.315E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.381E-07 iter # 4 total cpu time : 10.3 secs av.it.: 10.4 thresh= 0.195E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.436E-09 iter # 5 total cpu time : 10.8 secs av.it.: 10.2 thresh= 0.209E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.246E-10 iter # 6 total cpu time : 11.3 secs av.it.: 9.7 thresh= 0.496E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.977E-13 iter # 7 total cpu time : 11.8 secs av.it.: 10.3 thresh= 0.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.479E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 1.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 1.000000000 3 0.000000000 1.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 1.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = 23.718032 [THz] = 791.148392 [cm-1] omega( 2) = 23.718032 [THz] = 791.148392 [cm-1] omega( 3) = 31.975774 [THz] = 1066.597025 [cm-1] omega( 4) = 31.975774 [THz] = 1066.597025 [cm-1] omega( 5) = 36.054957 [THz] = 1202.663926 [cm-1] omega( 6) = 36.054957 [THz] = 1202.663926 [cm-1] ************************************************************************** init_run : 0.37s CPU 0.38s WALL ( 1 calls) electrons : 0.40s CPU 0.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.40s CPU 0.43s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 2 calls) newd : 0.02s CPU 0.02s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 520 calls) cegterg : 0.33s CPU 0.36s WALL ( 40 calls) Called by *egterg: h_psi : 0.26s CPU 0.29s WALL ( 548 calls) s_psi : 0.31s CPU 0.35s WALL ( 17342 calls) g_psi : 0.01s CPU 0.01s WALL ( 468 calls) cdiaghg : 0.06s CPU 0.05s WALL ( 508 calls) Called by h_psi: add_vuspsi : 0.14s CPU 0.18s WALL ( 8605 calls) General routines calbec : 0.42s CPU 0.42s WALL ( 18902 calls) fft : 0.12s CPU 0.14s WALL ( 341 calls) ffts : 0.02s CPU 0.01s WALL ( 220 calls) fftw : 2.54s CPU 2.71s WALL ( 72260 calls) interpolate : 0.00s CPU 0.00s WALL ( 2 calls) davcio : 0.08s CPU 0.38s WALL ( 3040 calls) PAW routines PAW_pot : 0.03s CPU 0.03s WALL ( 2 calls) PHONON : 10.57s CPU 11.83s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.78s CPU 0.89s WALL ( 1 calls) phq_init : 0.78s CPU 0.89s WALL ( 1 calls) set_drhoc : 0.48s CPU 0.56s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 2 calls) init_us_1 : 0.56s CPU 0.61s WALL ( 2 calls) newd : 0.02s CPU 0.02s WALL ( 2 calls) dvanqq : 0.07s CPU 0.07s WALL ( 1 calls) drho : 0.11s CPU 0.12s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.34s CPU 0.42s WALL ( 1 calls) phqscf : 7.98s CPU 8.99s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 7.98s CPU 8.99s WALL ( 1 calls) solve_linter : 7.94s CPU 8.94s WALL ( 3 calls) drhodv : 0.02s CPU 0.02s WALL ( 3 calls) dynmat0 : 0.34s CPU 0.42s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.33s CPU 0.40s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 7.98s CPU 8.99s WALL ( 1 calls) solve_linter : 7.94s CPU 8.94s WALL ( 3 calls) solve_linter : 7.94s CPU 8.94s WALL ( 3 calls) dvqpsi_us : 0.08s CPU 0.08s WALL ( 120 calls) ortho : 0.02s CPU 0.05s WALL ( 680 calls) cgsolve : 4.29s CPU 4.65s WALL ( 680 calls) incdrhoscf : 0.30s CPU 0.28s WALL ( 680 calls) addusddens : 0.26s CPU 0.28s WALL ( 20 calls) vpsifft : 0.18s CPU 0.21s WALL ( 560 calls) dv_of_drho : 0.10s CPU 0.09s WALL ( 34 calls) mix_pot : 0.11s CPU 0.29s WALL ( 17 calls) symdvscf : 0.90s CPU 0.97s WALL ( 17 calls) newdq : 0.32s CPU 0.36s WALL ( 17 calls) adddvscf : 0.02s CPU 0.02s WALL ( 560 calls) drhodvus : 0.01s CPU 0.01s WALL ( 3 calls) dvqpsi_us : 0.08s CPU 0.08s WALL ( 120 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 120 calls) cgsolve : 4.29s CPU 4.65s WALL ( 680 calls) ch_psi : 4.22s CPU 4.55s WALL ( 8057 calls) ch_psi : 4.22s CPU 4.55s WALL ( 8057 calls) h_psiq : 3.70s CPU 3.98s WALL ( 8057 calls) last : 0.48s CPU 0.53s WALL ( 8057 calls) h_psiq : 3.70s CPU 3.98s WALL ( 8057 calls) firstfft : 1.82s CPU 1.98s WALL ( 28186 calls) secondfft : 1.05s CPU 1.17s WALL ( 28186 calls) add_vuspsi : 0.14s CPU 0.18s WALL ( 8605 calls) incdrhoscf : 0.30s CPU 0.28s WALL ( 680 calls) addusdbec : 0.02s CPU 0.03s WALL ( 800 calls) drhodvus : 0.01s CPU 0.01s WALL ( 3 calls) General routines calbec : 0.42s CPU 0.42s WALL ( 18902 calls) fft : 0.12s CPU 0.14s WALL ( 341 calls) ffts : 0.02s CPU 0.01s WALL ( 220 calls) fftw : 2.54s CPU 2.71s WALL ( 72260 calls) cinterpolate : 0.04s CPU 0.05s WALL ( 74 calls) davcio : 0.08s CPU 0.38s WALL ( 3040 calls) write_rec : 0.08s CPU 0.13s WALL ( 20 calls) PHONON : 10.57s CPU 11.83s WALL This run was terminated on: 15:47:15 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example08/reference/ch4.nm.out0000644000175000017500000005101712341332531017537 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:48:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 5385 1789 437 296459 57051 7123 negative rho (up, down): 0.353E-04 0.000E+00 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 kinetic-energy cut-off = 25.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 4.0E-17 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 H 1.0000 tau( 1) = ( 0.08073 0.08073 0.08073 ) 2 H 1.0000 tau( 2) = ( -0.08073 -0.08073 0.08073 ) 3 H 1.0000 tau( 3) = ( 0.08073 -0.08073 -0.08073 ) 4 H 1.0000 tau( 4) = ( -0.08073 0.08073 -0.08073 ) 5 C 12.0000 tau( 5) = ( 0.00000 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 1709.7950 ( 296459 G-vectors) FFT grid: ( 90, 90, 90) G cutoff = 569.9317 ( 57051 G-vectors) smooth grid: ( 48, 48, 48) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 PseudoPot. # 1 for H read from file: /home/giannozz/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: 5a3ad6775a45f7066ff8d67f53801457 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 15 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Representation 7 1 modes - Calculated using symmetry Representation 8 1 modes - Calculated using symmetry Representation 9 1 modes - Calculated using symmetry Representation 10 1 modes - Calculated using symmetry Representation 11 1 modes - Calculated using symmetry Representation 12 1 modes - Calculated using symmetry Representation 13 1 modes - Calculated using asr Representation 14 1 modes - Calculated using asr Representation 15 1 modes - Calculated using asr Alpha used in Ewald sum = 2.8000 negative rho (up, down): 0.353E-04 0.000E+00 PHONON : 0m57.35s CPU 1m 6.34s WALL Electric Fields Calculation iter # 1 total cpu time : 72.2 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.208E-07 iter # 2 total cpu time : 77.4 secs av.it.: 11.0 thresh= 0.144E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-08 iter # 3 total cpu time : 84.5 secs av.it.: 11.0 thresh= 0.405E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.793E-10 iter # 4 total cpu time : 90.7 secs av.it.: 11.0 thresh= 0.891E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-12 iter # 5 total cpu time : 96.8 secs av.it.: 11.7 thresh= 0.323E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.515E-15 iter # 6 total cpu time : 103.0 secs av.it.: 11.0 thresh= 0.227E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.152E-16 End of electric fields calculation Dielectric constant in cartesian axis ( 1.071109718 0.000000000 0.000000000 ) ( 0.000000000 1.071109718 0.000000000 ) ( 0.000000000 0.000000000 1.071109718 ) Polarizability (a.u.)^3 Polarizability (A^3) 18.66 0.00 0.00 2.7645 0.0000 0.0000 0.00 18.66 0.00 0.0000 2.7645 0.0000 0.00 0.00 18.66 0.0000 0.0000 2.7645 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.02304 -0.05754 -0.05754 ) Ey ( -0.05754 0.02304 -0.05754 ) Ez ( -0.05754 -0.05754 0.02304 ) atom 2 H Ex ( 0.02304 -0.05754 0.05754 ) Ey ( -0.05754 0.02304 0.05754 ) Ez ( 0.05754 0.05754 0.02304 ) atom 3 H Ex ( 0.02304 0.05754 0.05754 ) Ey ( 0.05754 0.02304 -0.05754 ) Ez ( 0.05754 -0.05754 0.02304 ) atom 4 H Ex ( 0.02304 0.05754 -0.05754 ) Ey ( 0.05754 0.02304 0.05754 ) Ez ( -0.05754 0.05754 0.02304 ) atom 5 C Ex ( 0.06401 0.00000 0.00000 ) Ey ( 0.00000 0.06401 0.00000 ) Ez ( 0.00000 0.00000 0.06401 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 112.3 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-08 iter # 2 total cpu time : 114.6 secs av.it.: 12.0 thresh= 0.526E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08 iter # 3 total cpu time : 116.6 secs av.it.: 10.0 thresh= 0.321E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-10 iter # 4 total cpu time : 119.0 secs av.it.: 11.0 thresh= 0.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.327E-11 iter # 5 total cpu time : 122.4 secs av.it.: 10.0 thresh= 0.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12 iter # 6 total cpu time : 124.5 secs av.it.: 11.0 thresh= 0.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-15 iter # 7 total cpu time : 127.1 secs av.it.: 11.0 thresh= 0.166E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 129.9 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-08 iter # 2 total cpu time : 132.4 secs av.it.: 12.0 thresh= 0.526E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08 iter # 3 total cpu time : 134.5 secs av.it.: 10.0 thresh= 0.321E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-10 iter # 4 total cpu time : 137.8 secs av.it.: 11.0 thresh= 0.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.327E-11 iter # 5 total cpu time : 140.0 secs av.it.: 10.0 thresh= 0.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12 iter # 6 total cpu time : 142.1 secs av.it.: 11.0 thresh= 0.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-15 iter # 7 total cpu time : 145.1 secs av.it.: 11.0 thresh= 0.166E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 148.0 secs av.it.: 5.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.277E-08 iter # 2 total cpu time : 150.1 secs av.it.: 12.0 thresh= 0.526E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-08 iter # 3 total cpu time : 153.3 secs av.it.: 10.0 thresh= 0.321E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.457E-10 iter # 4 total cpu time : 155.5 secs av.it.: 11.0 thresh= 0.676E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.327E-11 iter # 5 total cpu time : 159.2 secs av.it.: 10.0 thresh= 0.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.109E-12 iter # 6 total cpu time : 161.5 secs av.it.: 11.0 thresh= 0.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-15 iter # 7 total cpu time : 163.4 secs av.it.: 11.0 thresh= 0.166E-08 alpha_mix = 0.700 |ddv_scf|^2 = 0.130E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.071109718 0.000000000 0.000000000 ) ( 0.000000000 1.071109718 0.000000000 ) ( 0.000000000 0.000000000 1.071109718 ) Polarizability (a.u.)^3 Polarizability (A^3) 18.66 0.00 0.00 2.7645 0.0000 0.0000 0.00 18.66 0.00 0.0000 2.7645 0.0000 0.00 0.00 18.66 0.0000 0.0000 2.7645 Effective charges (d Force / dE) in cartesian axis atom 1 H Ex ( 0.02304 -0.05754 -0.05754 ) Ey ( -0.05754 0.02304 -0.05754 ) Ez ( -0.05754 -0.05754 0.02304 ) atom 2 H Ex ( 0.02304 -0.05754 0.05754 ) Ey ( -0.05754 0.02304 0.05754 ) Ez ( 0.05754 0.05754 0.02304 ) atom 3 H Ex ( 0.02304 0.05754 0.05754 ) Ey ( 0.05754 0.02304 -0.05754 ) Ez ( 0.05754 -0.05754 0.02304 ) atom 4 H Ex ( 0.02304 0.05754 -0.05754 ) Ey ( 0.05754 0.02304 0.05754 ) Ez ( -0.05754 0.05754 0.02304 ) atom 5 C Ex ( 0.06401 0.00000 0.00000 ) Ey ( 0.00000 0.06401 0.00000 ) Ez ( 0.00000 0.00000 0.06401 ) Effective charges (d P / du) in cartesian axis atom 1 H Px ( 0.02304 -0.05754 -0.05754 ) Py ( -0.05754 0.02304 -0.05754 ) Pz ( -0.05754 -0.05754 0.02304 ) atom 2 H Px ( 0.02304 -0.05754 0.05754 ) Py ( -0.05754 0.02304 0.05754 ) Pz ( 0.05754 0.05754 0.02304 ) atom 3 H Px ( 0.02304 0.05754 0.05754 ) Py ( 0.05754 0.02304 -0.05754 ) Pz ( 0.05754 -0.05754 0.02304 ) atom 4 H Px ( 0.02304 0.05754 -0.05754 ) Py ( 0.05754 0.02304 0.05754 ) Pz ( -0.05754 0.05754 0.02304 ) atom 5 C Px ( -0.09217 0.00000 0.00000 ) Py ( 0.00000 -0.09217 0.00000 ) Pz ( 0.00000 0.00000 -0.09217 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -1.451600 [THz] = -48.420159 [cm-1] omega( 2) = -1.451599 [THz] = -48.420147 [cm-1] omega( 3) = -1.451599 [THz] = -48.420140 [cm-1] omega( 4) = -0.001100 [THz] = -0.036680 [cm-1] omega( 5) = -0.001100 [THz] = -0.036678 [cm-1] omega( 6) = -0.001100 [THz] = -0.036677 [cm-1] omega( 7) = 36.776078 [THz] = 1226.717928 [cm-1] omega( 8) = 36.776078 [THz] = 1226.717929 [cm-1] omega( 9) = 36.776078 [THz] = 1226.717929 [cm-1] omega( 10) = 43.739547 [THz] = 1458.994228 [cm-1] omega( 11) = 43.739547 [THz] = 1458.994232 [cm-1] omega( 12) = 89.295949 [THz] = 2978.592230 [cm-1] omega( 13) = 93.004818 [THz] = 3102.306805 [cm-1] omega( 14) = 93.004818 [THz] = 3102.306806 [cm-1] omega( 15) = 93.004818 [THz] = 3102.306806 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 1) = -48.4 [cm-1] --> ? omega( 2 - 2) = -48.4 [cm-1] --> ? omega( 3 - 3) = -48.4 [cm-1] --> ? omega( 4 - 4) = 0.0 [cm-1] --> ? omega( 5 - 5) = 0.0 [cm-1] --> ? omega( 6 - 6) = 0.0 [cm-1] --> ? omega( 7 - 9) = 1226.7 [cm-1] --> T_2 G_15 P_4 I+R omega( 10 - 11) = 1459.0 [cm-1] --> E G_12 P_3 R omega( 12 - 12) = 2978.6 [cm-1] --> A_1 G_1 P_1 R omega( 13 - 15) = 3102.3 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 2m 9.75s CPU 2m44.52s WALL INITIALIZATION: phq_setup : 0.15s CPU 0.19s WALL ( 1 calls) phq_init : 54.96s CPU 63.15s WALL ( 1 calls) phq_init : 54.96s CPU 63.15s WALL ( 1 calls) set_drhoc : 21.37s CPU 21.98s WALL ( 3 calls) init_vloc : 0.04s CPU 0.05s WALL ( 1 calls) init_us_1 : 0.62s CPU 0.75s WALL ( 1 calls) newd : 0.50s CPU 0.65s WALL ( 1 calls) dvanqq : 15.91s CPU 17.63s WALL ( 1 calls) drho : 10.06s CPU 15.66s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 26.71s CPU 36.80s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 6.57s CPU 7.13s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 15.56s CPU 15.85s WALL ( 1 calls) phqscf : 39.10s CPU 54.17s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 39.10s CPU 54.17s WALL ( 1 calls) solve_linter : 38.74s CPU 53.67s WALL ( 3 calls) drhodv : 0.19s CPU 0.20s WALL ( 3 calls) add_zstar_ue : 0.01s CPU 0.01s WALL ( 3 calls) add_zstar_us : 0.13s CPU 0.15s WALL ( 3 calls) dynmat0 : 15.56s CPU 15.85s WALL ( 1 calls) dynmat_us : 0.60s CPU 0.62s WALL ( 1 calls) d2ionq : 0.56s CPU 0.56s WALL ( 1 calls) dynmatcc : 14.40s CPU 14.67s WALL ( 1 calls) dynmat_us : 0.60s CPU 0.62s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 39.10s CPU 54.17s WALL ( 1 calls) solve_linter : 38.74s CPU 53.67s WALL ( 3 calls) solve_linter : 38.74s CPU 53.67s WALL ( 3 calls) dvqpsi_us : 0.30s CPU 0.34s WALL ( 18 calls) ortho : 0.12s CPU 0.14s WALL ( 42 calls) cgsolve : 13.14s CPU 14.96s WALL ( 42 calls) incdrhoscf : 0.70s CPU 0.88s WALL ( 42 calls) addusddens : 20.59s CPU 25.83s WALL ( 36 calls) vpsifft : 0.22s CPU 0.23s WALL ( 18 calls) dv_of_drho : 5.79s CPU 6.60s WALL ( 42 calls) mix_pot : 3.37s CPU 7.47s WALL ( 27 calls) newdq : 18.78s CPU 22.45s WALL ( 27 calls) adddvscf : 0.02s CPU 0.04s WALL ( 33 calls) drhodvus : 0.23s CPU 0.53s WALL ( 3 calls) dvqpsi_us : 0.30s CPU 0.34s WALL ( 18 calls) dvqpsi_us_on : 0.03s CPU 0.03s WALL ( 18 calls) cgsolve : 13.14s CPU 14.96s WALL ( 42 calls) ch_psi : 12.75s CPU 14.48s WALL ( 512 calls) ch_psi : 12.75s CPU 14.48s WALL ( 512 calls) h_psiq : 11.17s CPU 12.66s WALL ( 512 calls) last : 1.46s CPU 1.68s WALL ( 512 calls) h_psiq : 11.17s CPU 12.66s WALL ( 512 calls) firstfft : 6.66s CPU 7.47s WALL ( 1912 calls) secondfft : 2.13s CPU 2.45s WALL ( 1912 calls) add_vuspsi : 0.58s CPU 0.67s WALL ( 512 calls) incdrhoscf : 0.70s CPU 0.88s WALL ( 42 calls) addusdbec : 0.06s CPU 0.07s WALL ( 57 calls) drhodvus : 0.23s CPU 0.53s WALL ( 3 calls) General routines calbec : 1.38s CPU 1.61s WALL ( 1583 calls) fft : 12.50s CPU 14.15s WALL ( 441 calls) ffts : 0.32s CPU 0.37s WALL ( 175 calls) fftw : 5.04s CPU 5.83s WALL ( 4632 calls) cinterpolate : 3.36s CPU 3.87s WALL ( 96 calls) davcio : 0.20s CPU 11.93s WALL ( 590 calls) write_rec : 0.24s CPU 3.17s WALL ( 30 calls) PHONON : 2m 9.75s CPU 2m44.52s WALL This run was terminated on: 15:51:43 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example08/reference/ch4.scf.out0000644000175000017500000004223112341332531017676 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:48:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 5385 1789 437 296459 57051 7123 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for H read from file: /home/giannozz/trunk/espresso/pseudo/H.pz-kjpaw.UPF MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H( 1.00) C 4.00 12.00000 C( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 ) 2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 ) 3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 ) 4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 ) 5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 7123, 4) NL pseudopotentials 1.74 Mb ( 7123, 16) Each V/rho on FFT grid 11.12 Mb ( 729000) Each G-vector array 2.26 Mb ( 296459) G-vector shells 0.01 Mb ( 1428) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 7123, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 16, 4) Arrays for rho mixing 88.99 Mb ( 729000, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 negative rho (up, down): 0.442E-04 0.000E+00 Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 146.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.237E-05 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -22.27269399 Ry Harris-Foulkes estimate = -22.67825389 Ry estimated scf accuracy < 0.68763242 Ry iteration # 2 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.60E-03, avg # of iterations = 2.0 negative rho (up, down): 0.427E-04 0.000E+00 total cpu time spent up to now is 6.7 secs total energy = -22.41153044 Ry Harris-Foulkes estimate = -22.43150033 Ry estimated scf accuracy < 0.04812686 Ry iteration # 3 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 2.0 negative rho (up, down): 0.190E-02 0.000E+00 total cpu time spent up to now is 8.7 secs total energy = -22.41102624 Ry Harris-Foulkes estimate = -22.41712186 Ry estimated scf accuracy < 0.01287105 Ry iteration # 4 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.0 negative rho (up, down): 0.392E-03 0.000E+00 total cpu time spent up to now is 10.7 secs total energy = -22.41205737 Ry Harris-Foulkes estimate = -22.41429715 Ry estimated scf accuracy < 0.00501627 Ry iteration # 5 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.27E-05, avg # of iterations = 1.0 negative rho (up, down): 0.214E-03 0.000E+00 total cpu time spent up to now is 12.8 secs total energy = -22.41225843 Ry Harris-Foulkes estimate = -22.41238484 Ry estimated scf accuracy < 0.00049171 Ry iteration # 6 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.15E-06, avg # of iterations = 2.0 negative rho (up, down): 0.974E-04 0.000E+00 total cpu time spent up to now is 14.9 secs total energy = -22.41231856 Ry Harris-Foulkes estimate = -22.41234596 Ry estimated scf accuracy < 0.00007600 Ry iteration # 7 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.50E-07, avg # of iterations = 2.0 negative rho (up, down): 0.502E-04 0.000E+00 total cpu time spent up to now is 17.0 secs total energy = -22.41233197 Ry Harris-Foulkes estimate = -22.41233388 Ry estimated scf accuracy < 0.00000823 Ry iteration # 8 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 negative rho (up, down): 0.379E-04 0.000E+00 total cpu time spent up to now is 18.8 secs total energy = -22.41233175 Ry Harris-Foulkes estimate = -22.41233244 Ry estimated scf accuracy < 0.00000662 Ry iteration # 9 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.28E-08, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 20.8 secs total energy = -22.41233025 Ry Harris-Foulkes estimate = -22.41233186 Ry estimated scf accuracy < 0.00000598 Ry iteration # 10 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.47E-08, avg # of iterations = 1.0 negative rho (up, down): 0.350E-04 0.000E+00 total cpu time spent up to now is 22.9 secs total energy = -22.41233026 Ry Harris-Foulkes estimate = -22.41233045 Ry estimated scf accuracy < 0.00000257 Ry iteration # 11 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 1.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 24.8 secs total energy = -22.41233048 Ry Harris-Foulkes estimate = -22.41233031 Ry estimated scf accuracy < 0.00000205 Ry iteration # 12 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 1.0 negative rho (up, down): 0.351E-04 0.000E+00 total cpu time spent up to now is 26.7 secs total energy = -22.41233038 Ry Harris-Foulkes estimate = -22.41233049 Ry estimated scf accuracy < 0.00000223 Ry iteration # 13 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 2.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 28.5 secs total energy = -22.41233115 Ry Harris-Foulkes estimate = -22.41233102 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 30.4 secs total energy = -22.41233120 Ry Harris-Foulkes estimate = -22.41233122 Ry estimated scf accuracy < 0.00000074 Ry iteration # 15 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 1.0 negative rho (up, down): 0.354E-04 0.000E+00 total cpu time spent up to now is 32.2 secs total energy = -22.41233288 Ry Harris-Foulkes estimate = -22.41233120 Ry estimated scf accuracy < 0.00000069 Ry iteration # 16 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 4.0 negative rho (up, down): 0.355E-04 0.000E+00 total cpu time spent up to now is 34.2 secs total energy = -22.41232704 Ry Harris-Foulkes estimate = -22.41233354 Ry estimated scf accuracy < 0.00000730 Ry iteration # 17 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 4.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 36.2 secs total energy = -22.41232973 Ry Harris-Foulkes estimate = -22.41233090 Ry estimated scf accuracy < 0.00000334 Ry iteration # 18 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.0 negative rho (up, down): 0.352E-04 0.000E+00 total cpu time spent up to now is 38.0 secs total energy = -22.41233086 Ry Harris-Foulkes estimate = -22.41232999 Ry estimated scf accuracy < 0.00000043 Ry iteration # 19 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 39.9 secs total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233100 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 1.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 41.6 secs total energy = -22.41233098 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 9.5E-09 Ry iteration # 21 ecut= 25.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 negative rho (up, down): 0.353E-04 0.000E+00 total cpu time spent up to now is 43.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -16.5442 -9.0385 -9.0385 -9.0385 ! total energy = -22.41233099 Ry Harris-Foulkes estimate = -22.41233099 Ry estimated scf accuracy < 6.5E-11 Ry total all-electron energy = -80.191829 Ry The total energy is the sum of the following terms: one-electron contribution = -34.74290032 Ry hartree contribution = 18.30923691 Ry xc contribution = -6.77521176 Ry ewald contribution = 6.82606319 Ry one-center paw contrib. = -6.02951901 Ry convergence has been achieved in 21 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.353E-04 0.000E+00 atom 1 type 1 force = 0.00004063 0.00004063 0.00004063 atom 2 type 1 force = -0.00004063 -0.00004063 0.00004063 atom 3 type 1 force = 0.00004063 -0.00004063 -0.00004063 atom 4 type 1 force = -0.00004063 0.00004063 -0.00004063 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000141 Total SCF correction = 0.000005 Writing output data file ch4.save init_run : 2.16s CPU 2.59s WALL ( 1 calls) electrons : 34.05s CPU 40.51s WALL ( 1 calls) forces : 1.44s CPU 1.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.23s WALL ( 1 calls) potinit : 0.34s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 1.86s CPU 2.27s WALL ( 21 calls) sum_band : 13.03s CPU 15.33s WALL ( 21 calls) v_of_rho : 2.77s CPU 3.15s WALL ( 22 calls) newd : 11.40s CPU 13.59s WALL ( 22 calls) mix_rho : 3.15s CPU 3.56s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 43 calls) cegterg : 1.73s CPU 2.11s WALL ( 21 calls) Called by *egterg: h_psi : 1.50s CPU 1.88s WALL ( 64 calls) s_psi : 0.05s CPU 0.08s WALL ( 64 calls) g_psi : 0.06s CPU 0.06s WALL ( 42 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 63 calls) Called by h_psi: add_vuspsi : 0.07s CPU 0.09s WALL ( 64 calls) General routines calbec : 0.10s CPU 0.12s WALL ( 86 calls) fft : 5.63s CPU 6.48s WALL ( 198 calls) ffts : 0.08s CPU 0.09s WALL ( 43 calls) fftw : 0.71s CPU 0.92s WALL ( 610 calls) interpolate : 1.70s CPU 2.04s WALL ( 43 calls) davcio : 0.01s CPU 0.19s WALL ( 21 calls) PAW routines PAW_pot : 0.20s CPU 0.22s WALL ( 22 calls) PAW_ddot : 0.80s CPU 0.97s WALL ( 661 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 43 calls) PWSCF : 38.00s CPU 45.24s WALL This run was terminated on: 15:48:58 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example08/reference/Cu.scf_pbe.out0000644000175000017500000003621612341332531020423 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:47:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1159 199 73 25821 1837 411 bravais-lattice index = 2 lattice parameter (alat) = 6.9000 a.u. unit-cell volume = 82.1273 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 700.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.900000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /home/giannozz/trunk/espresso/pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 1837 G-vectors FFT dimensions: ( 18, 18, 18) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 233, 10) NL pseudopotentials 0.06 Mb ( 233, 18) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.20 Mb ( 25821) G-vector shells 0.00 Mb ( 285) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 233, 40) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 18, 10) Arrays for rho mixing 11.12 Mb ( 91125, 8) Initial potential from superposition of free atoms starting charge 10.99972, renormalised to 11.00000 Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 26.3 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 2.7 secs total energy = -213.10006272 Ry Harris-Foulkes estimate = -213.23320374 Ry estimated scf accuracy < 0.18354643 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3.5 secs total energy = -213.13176702 Ry Harris-Foulkes estimate = -213.31771745 Ry estimated scf accuracy < 0.43205021 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.6 total cpu time spent up to now is 4.1 secs total energy = -213.19189199 Ry Harris-Foulkes estimate = -213.19488732 Ry estimated scf accuracy < 0.00403868 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4.9 secs total energy = -213.19839782 Ry Harris-Foulkes estimate = -213.20263877 Ry estimated scf accuracy < 0.01137008 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 1.5 total cpu time spent up to now is 5.6 secs total energy = -213.19998256 Ry Harris-Foulkes estimate = -213.19997769 Ry estimated scf accuracy < 0.00019715 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.0 total cpu time spent up to now is 6.3 secs total energy = -213.20011738 Ry Harris-Foulkes estimate = -213.20012474 Ry estimated scf accuracy < 0.00021168 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 3.0 total cpu time spent up to now is 7.1 secs total energy = -213.20016561 Ry Harris-Foulkes estimate = -213.20032043 Ry estimated scf accuracy < 0.00080553 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 7.8 secs total energy = -213.20009895 Ry Harris-Foulkes estimate = -213.20018967 Ry estimated scf accuracy < 0.00029232 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.9 total cpu time spent up to now is 8.6 secs total energy = -213.20013269 Ry Harris-Foulkes estimate = -213.20013647 Ry estimated scf accuracy < 0.00000552 Ry iteration # 10 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 9.5 secs total energy = -213.20013482 Ry Harris-Foulkes estimate = -213.20013854 Ry estimated scf accuracy < 0.00001204 Ry iteration # 11 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-08, avg # of iterations = 1.0 total cpu time spent up to now is 10.3 secs total energy = -213.20013564 Ry Harris-Foulkes estimate = -213.20013600 Ry estimated scf accuracy < 0.00000053 Ry iteration # 12 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 2.9 total cpu time spent up to now is 11.1 secs total energy = -213.20013585 Ry Harris-Foulkes estimate = -213.20013658 Ry estimated scf accuracy < 0.00000221 Ry iteration # 13 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 2.1 total cpu time spent up to now is 11.9 secs total energy = -213.20013607 Ry Harris-Foulkes estimate = -213.20013608 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 2.8 total cpu time spent up to now is 12.7 secs total energy = -213.20013609 Ry Harris-Foulkes estimate = -213.20013609 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 13.5 secs total energy = -213.20013608 Ry Harris-Foulkes estimate = -213.20013609 Ry estimated scf accuracy < 9.3E-09 Ry iteration # 16 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-11, avg # of iterations = 1.0 total cpu time spent up to now is 14.1 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 232 PWs) bands (ev): 6.2863 11.9340 12.1264 12.1264 12.7976 12.7976 34.3367 39.1703 39.3026 39.3026 k =-0.3750 0.3750-0.1250 ( 223 PWs) bands (ev): 8.8898 11.6661 12.0804 12.3068 12.7744 13.4613 26.1039 31.5675 39.0864 39.3213 k = 0.3750-0.3750 0.6250 ( 233 PWs) bands (ev): 10.3026 11.8154 12.1838 12.3551 13.3877 15.0806 19.3766 32.7507 34.3624 36.2410 k = 0.1250-0.1250 0.3750 ( 228 PWs) bands (ev): 7.6807 11.6361 12.2390 12.3466 12.7123 13.0209 30.2044 34.6733 36.6897 38.7710 k =-0.1250 0.6250 0.1250 ( 226 PWs) bands (ev): 9.7852 11.1805 12.2110 12.7623 13.3043 13.5634 27.0522 30.4200 30.9706 35.1861 k = 0.6250-0.1250 0.8750 ( 227 PWs) bands (ev): 10.9353 11.1872 11.9372 12.8526 13.4026 18.2982 21.3887 24.8574 27.0721 39.0243 k = 0.3750 0.1250 0.6250 ( 230 PWs) bands (ev): 10.4599 11.4774 11.7773 12.5620 13.1552 14.8063 23.0590 28.5936 31.5997 39.3530 k =-0.1250-0.8750 0.1250 ( 228 PWs) bands (ev): 10.4358 10.8615 12.9026 13.1647 13.4572 16.2551 23.8402 25.2563 28.8556 34.6223 k =-0.3750 0.3750 0.3750 ( 232 PWs) bands (ev): 9.5750 12.0704 12.0704 12.4029 13.2209 13.2209 21.8657 37.2262 37.2262 37.4306 k = 0.3750-0.3750 1.1250 ( 230 PWs) bands (ev): 10.9172 11.4095 11.8901 12.5566 13.1999 17.0793 20.2250 26.0860 32.7242 35.9660 the Fermi energy is 14.8685 ev ! total energy = -213.20013608 Ry Harris-Foulkes estimate = -213.20013608 Ry estimated scf accuracy < 5.4E-10 Ry total all-electron energy = -3309.957154 Ry The total energy is the sum of the following terms: one-electron contribution = -31.86180057 Ry hartree contribution = 15.00702704 Ry xc contribution = -19.53715642 Ry ewald contribution = -80.40120449 Ry one-center paw contrib. = -96.40684207 Ry smearing contrib. (-TS) = -0.00015958 Ry convergence has been achieved in 16 iterations Writing output data file Cu.save init_run : 1.54s CPU 1.62s WALL ( 1 calls) electrons : 11.35s CPU 12.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.36s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 1.33s CPU 1.43s WALL ( 16 calls) sum_band : 1.80s CPU 1.93s WALL ( 16 calls) v_of_rho : 1.25s CPU 1.36s WALL ( 17 calls) newd : 1.40s CPU 1.53s WALL ( 17 calls) mix_rho : 1.22s CPU 1.31s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 330 calls) cegterg : 1.24s CPU 1.33s WALL ( 160 calls) Called by *egterg: h_psi : 0.98s CPU 1.03s WALL ( 535 calls) s_psi : 0.03s CPU 0.02s WALL ( 535 calls) g_psi : 0.03s CPU 0.03s WALL ( 365 calls) cdiaghg : 0.12s CPU 0.15s WALL ( 525 calls) Called by h_psi: add_vuspsi : 0.04s CPU 0.03s WALL ( 535 calls) General routines calbec : 0.04s CPU 0.04s WALL ( 695 calls) fft : 0.41s CPU 0.46s WALL ( 268 calls) ffts : 0.00s CPU 0.00s WALL ( 33 calls) fftw : 0.56s CPU 0.61s WALL ( 9818 calls) interpolate : 0.07s CPU 0.09s WALL ( 33 calls) davcio : 0.00s CPU 0.02s WALL ( 490 calls) PAW routines PAW_pot : 4.58s CPU 4.78s WALL ( 17 calls) PAW_ddot : 1.16s CPU 1.23s WALL ( 436 calls) PAW_symme : 0.01s CPU 0.03s WALL ( 33 calls) PWSCF : 13.35s CPU 14.30s WALL This run was terminated on: 15:47:29 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example08/reference/c.phG.out0000644000175000017500000003502712341332531017412 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 15:46:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 463 163 61 6567 1411 331 Check: negative/imaginary core charge= -0.000005 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 6.68000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 339.0896 ( 6567 G-vectors) FFT grid: ( 32, 32, 32) G cutoff = 122.0722 ( 1411 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for C read from file: /home/giannozz/trunk/espresso/pseudo/C.pz-kjpaw.UPF MD5 check sum: 0f094c1cedf4a8d3793b3f013992e5d1 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 2.8000 PHONON : 1.55s CPU 1.69s WALL Electric Fields Calculation iter # 1 total cpu time : 2.5 secs av.it.: 6.4 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.142E-07 iter # 2 total cpu time : 3.0 secs av.it.: 11.4 thresh= 0.119E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-09 iter # 3 total cpu time : 3.9 secs av.it.: 11.4 thresh= 0.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.827E-11 iter # 4 total cpu time : 5.0 secs av.it.: 11.6 thresh= 0.288E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.233E-13 iter # 5 total cpu time : 5.5 secs av.it.: 10.6 thresh= 0.152E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.376E-16 End of electric fields calculation Dielectric constant in cartesian axis ( 5.783172566 0.000000000 0.000000000 ) ( 0.000000000 5.783172566 0.000000000 ) ( 0.000000000 0.000000000 5.783172566 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.09277 0.00000 0.00000 ) Ey ( 0.00000 0.09277 0.00000 ) Ez ( 0.00000 0.00000 0.09277 ) atom 2 C Ex ( 0.09277 0.00000 0.00000 ) Ey ( 0.00000 0.09277 0.00000 ) Ez ( 0.00000 0.00000 0.09277 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 6.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.235E-06 iter # 2 total cpu time : 7.3 secs av.it.: 11.2 thresh= 0.485E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.197E-08 iter # 3 total cpu time : 7.9 secs av.it.: 11.1 thresh= 0.444E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.208E-09 iter # 4 total cpu time : 8.9 secs av.it.: 10.9 thresh= 0.144E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.494E-11 iter # 5 total cpu time : 9.6 secs av.it.: 10.3 thresh= 0.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.128E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 10.2 secs av.it.: 7.2 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.138E-06 iter # 2 total cpu time : 10.9 secs av.it.: 11.4 thresh= 0.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.166E-08 iter # 3 total cpu time : 11.6 secs av.it.: 11.2 thresh= 0.407E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.249E-09 iter # 4 total cpu time : 12.3 secs av.it.: 11.0 thresh= 0.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.596E-11 iter # 5 total cpu time : 12.9 secs av.it.: 10.5 thresh= 0.244E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.579E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.783172566 0.000000000 0.000000000 ) ( 0.000000000 5.783172566 0.000000000 ) ( 0.000000000 0.000000000 5.783172566 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.09277 0.00000 0.00000 ) Ey ( 0.00000 0.09277 0.00000 ) Ez ( 0.00000 0.00000 0.09277 ) atom 2 C Ex ( 0.09277 0.00000 0.00000 ) Ey ( 0.00000 0.09277 0.00000 ) Ez ( 0.00000 0.00000 0.09277 ) Effective charges (d P / du) in cartesian axis atom 1 C Px ( 0.09272 0.00000 0.00000 ) Py ( 0.00000 0.09272 0.00000 ) Pz ( 0.00000 0.00000 0.09272 ) atom 2 C Px ( 0.09272 0.00000 0.00000 ) Py ( 0.00000 0.09272 0.00000 ) Pz ( 0.00000 0.00000 0.09272 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.101757 [THz] = -3.394247 [cm-1] omega( 2) = -0.101757 [THz] = -3.394247 [cm-1] omega( 3) = -0.101757 [THz] = -3.394247 [cm-1] omega( 4) = 39.215592 [THz] = 1308.091352 [cm-1] omega( 5) = 39.215592 [THz] = 1308.091352 [cm-1] omega( 6) = 39.215592 [THz] = 1308.091352 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: omega( 1 - 3) = -3.4 [cm-1] --> T_1u G_15 G_4- I omega( 4 - 6) = 1308.1 [cm-1] --> T_2g G_25' G_5+ R PHONON : 10.70s CPU 13.01s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.68s CPU 0.72s WALL ( 1 calls) phq_init : 0.68s CPU 0.72s WALL ( 1 calls) set_drhoc : 0.46s CPU 0.48s WALL ( 3 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.27s CPU 0.27s WALL ( 1 calls) newd : 0.01s CPU 0.01s WALL ( 1 calls) dvanqq : 0.06s CPU 0.07s WALL ( 1 calls) drho : 0.06s CPU 0.07s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 2.74s CPU 3.84s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.32s CPU 0.35s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.33s CPU 0.34s WALL ( 1 calls) phqscf : 6.08s CPU 7.12s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.08s CPU 7.12s WALL ( 1 calls) solve_linter : 5.94s CPU 6.97s WALL ( 2 calls) drhodv : 0.02s CPU 0.01s WALL ( 2 calls) add_zstar_ue : 0.00s CPU 0.00s WALL ( 2 calls) add_zstar_us : 0.11s CPU 0.12s WALL ( 2 calls) dynmat0 : 0.33s CPU 0.34s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmatcc : 0.32s CPU 0.33s WALL ( 1 calls) dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 6.08s CPU 7.12s WALL ( 1 calls) solve_linter : 5.94s CPU 6.97s WALL ( 2 calls) solve_linter : 5.94s CPU 6.97s WALL ( 2 calls) dvqpsi_us : 0.06s CPU 0.07s WALL ( 120 calls) ortho : 0.03s CPU 0.03s WALL ( 480 calls) cgsolve : 3.02s CPU 3.47s WALL ( 480 calls) incdrhoscf : 0.18s CPU 0.18s WALL ( 480 calls) addusddens : 0.15s CPU 0.16s WALL ( 12 calls) vpsifft : 0.09s CPU 0.08s WALL ( 240 calls) dv_of_drho : 0.12s CPU 0.12s WALL ( 48 calls) mix_pot : 0.09s CPU 0.31s WALL ( 15 calls) symdvscf : 2.23s CPU 2.31s WALL ( 10 calls) newdq : 0.30s CPU 0.37s WALL ( 15 calls) adddvscf : 0.01s CPU 0.01s WALL ( 360 calls) drhodvus : 0.00s CPU 0.01s WALL ( 2 calls) dvqpsi_us : 0.06s CPU 0.07s WALL ( 120 calls) dvqpsi_us_on : 0.01s CPU 0.02s WALL ( 120 calls) cgsolve : 3.02s CPU 3.47s WALL ( 480 calls) ch_psi : 2.94s CPU 3.39s WALL ( 6127 calls) ch_psi : 2.94s CPU 3.39s WALL ( 6127 calls) h_psiq : 2.56s CPU 2.95s WALL ( 6127 calls) last : 0.36s CPU 0.41s WALL ( 6127 calls) h_psiq : 2.56s CPU 2.95s WALL ( 6127 calls) firstfft : 1.16s CPU 1.50s WALL ( 21627 calls) secondfft : 0.74s CPU 0.82s WALL ( 21627 calls) add_vuspsi : 0.13s CPU 0.13s WALL ( 6127 calls) incdrhoscf : 0.18s CPU 0.18s WALL ( 480 calls) addusdbec : 0.01s CPU 0.02s WALL ( 540 calls) drhodvus : 0.00s CPU 0.01s WALL ( 2 calls) General routines calbec : 0.30s CPU 0.36s WALL ( 16554 calls) fft : 0.18s CPU 0.19s WALL ( 441 calls) ffts : 0.01s CPU 0.02s WALL ( 238 calls) fftw : 1.54s CPU 1.78s WALL ( 51214 calls) cinterpolate : 0.06s CPU 0.07s WALL ( 99 calls) davcio : 0.06s CPU 1.01s WALL ( 3052 calls) write_rec : 0.03s CPU 0.15s WALL ( 17 calls) PHONON : 10.71s CPU 13.01s WALL This run was terminated on: 15:47: 3 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example05/0000755000175000017500000000000012341332543013755 5ustar mbambaPHonon/examples/example05/run_xml_example0000755000175000017500000001136212341332531017102 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation # cat > alas.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 74.92 As.pz-bhs.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true true 10.0 0.7 1.0d-8 false 4 4 4 1 1 1 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.xml > alas.scf.out check_failure $? $ECHO " done" # response calculation cat > alas.ph.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example05/README0000644000175000017500000000035312341332531014633 0ustar mbambaExample for calculating the Raman tensor This example shows how to calculate the nonlinear susceptibility and the Raman tensor using second-order response, as described in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003) PHonon/examples/example05/run_example0000755000175000017500000000754512341332531016232 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and ph.x to calculate" $ECHO "the Raman tensor for AlAs." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph0/alas* $ECHO " done" # # self-consistent calculation # cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system nosym = .false., ibrav= 2, celldm(1) =10.575, nat= 2, ntyp= 2, ecutwfc = 10.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 1 1 1 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # response calculation cat > alas.ph.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., zeu=.true., zue=.true., max_seconds=3.2 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " running the response calculation...\c" $PH_COMMAND < alas.ph.in > alas.ph.out $ECHO " done" cat > alas.ph.rec.in << EOF phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', epsil=.true., trans=.true., lraman=.true., elop=.true., zeu=.true., zue=.true., recover=.true. amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 EOF $ECHO " recovering the response calculation...\c" $PH_COMMAND < alas.ph.rec.in > alas.ph.rec.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example05/reference/0000755000175000017500000000000012341332543015713 5ustar mbambaPHonon/examples/example05/reference/alas.ph.out0000644000175000017500000004762212341332531020002 0ustar mbamba Program PHONON v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:11: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Ultrasoft (Vanderbilt) Pseudopotentials Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 151 151 61 1243 1243 307 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.5750 a.u. unit-cell volume = 295.6522 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 10.0000 Ry charge density cut-off = 40.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.57500 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 113.3081 ( 1243 G-vectors) FFT grid: ( 15, 15, 15) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 PseudoPot. # 1 for Al read from file: /home/giannozz/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/giannozz/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Electric field: Dielectric constant Born effective charges as d Force / d E Raman tensor Electro-optic tensor Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.4000 PHONON : 0.42s CPU 0.52s WALL Electric Fields Calculation iter # 1 total cpu time : 0.9 secs av.it.: 6.0 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.275E-05 iter # 2 total cpu time : 1.0 secs av.it.: 9.5 thresh= 0.166E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.137E-06 iter # 3 total cpu time : 1.2 secs av.it.: 9.3 thresh= 0.370E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.868E-09 iter # 4 total cpu time : 1.4 secs av.it.: 9.4 thresh= 0.295E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.379E-11 iter # 5 total cpu time : 1.6 secs av.it.: 8.9 thresh= 0.195E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.780E-13 End of electric fields calculation Dielectric constant in cartesian axis ( 8.814840952 0.000000000 0.000000000 ) ( 0.000000000 8.814840952 0.000000000 ) ( 0.000000000 0.000000000 8.814840952 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 2.14172 0.00000 0.00000 ) Ey ( 0.00000 2.14172 0.00000 ) Ez ( 0.00000 0.00000 2.14172 ) atom 2 As Ex ( -2.14328 0.00000 0.00000 ) Ey ( 0.00000 -2.14328 0.00000 ) Ez ( 0.00000 0.00000 -2.14328 ) Calling punch_plot_e Writing on file alas.drho Computing Pc [DH,Drho] |psi> Derivative coefficient: 0.001000 Threshold: 1.00E-12 Non-scf u_k: avg # of iterations = 15.2 Non-scf Du_k: avg # of iterations = 21.2 Dielectric constant from finite-differences ( 8.811550918 0.000000000 0.000000000 ) ( 0.000000000 8.811550918 0.000000000 ) ( 0.000000000 0.000000000 8.811550918 ) Electro-optic tensor is defined as the derivative of the dielectric tensor with respect to one electric field units are Rydberg a.u. to obtain the static chi^2 multiply by 1/2 to convert to pm/Volt multiply per 2.7502 Electro-optic tensor in cartesian axis: ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 40.456614579 ) ( 0.000000000 40.456614579 0.000000000 ) ( 0.000000000 0.000000000 40.456614579 ) ( 0.000000000 0.000000000 0.000000000 ) ( 40.456614579 0.000000000 0.000000000 ) ( 0.000000000 40.456614579 0.000000000 ) ( 40.456614579 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Electro-optic tensor: contribution # 1 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 40.457546139 ) ( 0.000000000 40.457546139 0.000000000 ) ( 0.000000000 0.000000000 40.457546139 ) ( 0.000000000 0.000000000 0.000000000 ) ( 40.457546139 0.000000000 0.000000000 ) ( 0.000000000 40.457546139 0.000000000 ) ( 40.457546139 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Electro-optic tensor: contribution # 2 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 -0.000931559 ) ( 0.000000000 -0.000931559 0.000000000 ) ( 0.000000000 0.000000000 -0.000931559 ) ( 0.000000000 0.000000000 0.000000000 ) ( -0.000931559 0.000000000 0.000000000 ) ( 0.000000000 -0.000931559 0.000000000 ) ( -0.000931559 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Computing Second order response iter # 1 av.it.: 8.9 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.251E-04 iter # 2 av.it.: 9.9 thresh= 0.501E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.198E-05 iter # 3 av.it.: 9.7 thresh= 0.141E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.776E-07 iter # 4 av.it.: 9.7 thresh= 0.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.247E-08 iter # 5 av.it.: 9.7 thresh= 0.497E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.467E-10 iter # 6 av.it.: 9.8 thresh= 0.683E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.104E-11 iter # 7 av.it.: 9.8 thresh= 0.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.280E-13 Raman tensor (au^-1) in cartesian axis atom 1 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 -0.785047630 ) ( 0.000000000 -0.785047630 0.000000000 ) ( 0.000000000 0.000000000 -0.785047630 ) ( 0.000000000 0.000000000 0.000000000 ) ( -0.785047630 0.000000000 0.000000000 ) ( 0.000000000 -0.785047630 0.000000000 ) ( -0.785047630 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) atom 2 ( 0.000000000 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.793487986 ) ( 0.000000000 0.793487986 0.000000000 ) ( 0.000000000 0.000000000 0.793487986 ) ( 0.000000000 0.000000000 0.000000000 ) ( 0.793487986 0.000000000 0.000000000 ) ( 0.000000000 0.793487986 0.000000000 ) ( 0.793487986 0.000000000 0.000000000 ) ( 0.000000000 0.000000000 0.000000000 ) Raman tensor (A^2) atom # 1 pol. 1 -0.731448518688E-15 -0.731448518688E-15 0.731448518688E-15 -0.914310648360E-15 -0.237720768573E-14 -0.517213130646E+01 -0.731448518688E-15 -0.517213130646E+01 0.182862129672E-14 atom # 1 pol. 2 -0.182862129672E-14 0.128003490770E-14 -0.517213130646E+01 0.000000000000E+00 0.219434555606E-14 0.000000000000E+00 -0.517213130646E+01 0.000000000000E+00 -0.219434555606E-14 atom # 1 pol. 3 0.000000000000E+00 -0.517213130646E+01 0.109717277803E-14 -0.517213130646E+01 -0.237720768573E-14 0.000000000000E+00 -0.544776761314E-15 -0.731448518688E-15 0.182862129672E-14 atom # 2 pol. 1 -0.548586389016E-15 -0.548586389016E-15 -0.128003490770E-14 -0.182862129672E-15 -0.365724259344E-15 0.522773892382E+01 -0.365724259344E-15 0.522773892382E+01 0.548586389016E-15 atom # 2 pol. 2 -0.182862129672E-15 0.182862129672E-15 0.522773892382E+01 0.000000000000E+00 -0.365724259344E-15 -0.146289703738E-14 0.522773892382E+01 -0.731448518688E-15 -0.182862129672E-15 atom # 2 pol. 3 -0.914310648360E-15 0.522773892382E+01 -0.146289703738E-14 0.522773892382E+01 0.365724259344E-15 -0.731448518688E-15 -0.396201280956E-15 0.365724259344E-15 0.731448518688E-15 Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 8.7 secs av.it.: 5.7 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.106E-05 iter # 2 total cpu time : 8.9 secs av.it.: 9.3 thresh= 0.103E-03 alpha_mix = 0.700 |ddv_scf|^2 = 0.520E-07 iter # 3 total cpu time : 9.1 secs av.it.: 9.2 thresh= 0.228E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.624E-10 iter # 4 total cpu time : 9.3 secs av.it.: 9.2 thresh= 0.790E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.140E-11 iter # 5 total cpu time : 9.4 secs av.it.: 9.1 thresh= 0.118E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.153E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 9.6 secs av.it.: 4.8 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.658E-07 iter # 2 total cpu time : 9.7 secs av.it.: 9.4 thresh= 0.256E-04 alpha_mix = 0.700 |ddv_scf|^2 = 0.579E-09 iter # 3 total cpu time : 9.9 secs av.it.: 9.2 thresh= 0.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 0.475E-10 iter # 4 total cpu time : 10.1 secs av.it.: 9.1 thresh= 0.689E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.290E-11 iter # 5 total cpu time : 10.3 secs av.it.: 9.1 thresh= 0.170E-06 alpha_mix = 0.700 |ddv_scf|^2 = 0.103E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 8.811550918 0.000000000 0.000000000 ) ( 0.000000000 8.811550918 0.000000000 ) ( 0.000000000 0.000000000 8.811550918 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 2.14172 0.00000 0.00000 ) Ey ( 0.00000 2.14172 0.00000 ) Ez ( 0.00000 0.00000 2.14172 ) atom 2 As Ex ( -2.14328 0.00000 0.00000 ) Ey ( 0.00000 -2.14328 0.00000 ) Ez ( 0.00000 0.00000 -2.14328 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.157073 [THz] = -5.239377 [cm-1] omega( 2) = -0.157073 [THz] = -5.239377 [cm-1] omega( 3) = -0.157073 [THz] = -5.239377 [cm-1] omega( 4) = 10.583132 [THz] = 353.015274 [cm-1] omega( 5) = 10.583132 [THz] = 353.015274 [cm-1] omega( 6) = 10.583132 [THz] = 353.015274 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: omega( 1 - 3) = -5.2 [cm-1] --> T_2 G_15 P_4 I+R omega( 4 - 6) = 353.0 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 8.40s CPU 10.29s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.01s CPU 0.02s WALL ( 1 calls) phq_init : 0.01s CPU 0.02s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 0.88s CPU 1.03s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.02s CPU 0.03s WALL ( 1 calls) RAMAN COEFFICIENTS, THIRD-ORDER CHI: dhdrhopsi : 3.37s CPU 4.36s WALL ( 1 calls) el_opt : 0.00s CPU 0.00s WALL ( 1 calls) dvpsi_e2 : 0.06s CPU 0.07s WALL ( 1 calls) solve_e2 : 2.10s CPU 2.40s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.42s CPU 1.72s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 1.42s CPU 1.72s WALL ( 1 calls) solve_linter : 1.41s CPU 1.70s WALL ( 2 calls) drhodv : 0.00s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 1.42s CPU 1.72s WALL ( 1 calls) solve_linter : 1.41s CPU 1.70s WALL ( 2 calls) solve_linter : 1.41s CPU 1.70s WALL ( 2 calls) dvqpsi_us : 0.15s CPU 0.17s WALL ( 360 calls) ortho : 0.00s CPU 0.02s WALL ( 660 calls) cgsolve : 6.22s CPU 7.54s WALL ( 1260 calls) incdrhoscf : 0.28s CPU 0.32s WALL ( 870 calls) vpsifft : 0.08s CPU 0.09s WALL ( 240 calls) dv_of_drho : 0.03s CPU 0.02s WALL ( 96 calls) mix_pot : 0.02s CPU 0.05s WALL ( 22 calls) symdvscf : 0.10s CPU 0.12s WALL ( 10 calls) dvqpsi_us : 0.15s CPU 0.17s WALL ( 360 calls) dvqpsi_us_on : 0.02s CPU 0.01s WALL ( 360 calls) cgsolve : 6.22s CPU 7.54s WALL ( 1260 calls) ch_psi : 6.04s CPU 7.31s WALL ( 17626 calls) ch_psi : 6.04s CPU 7.31s WALL ( 17626 calls) h_psiq : 5.45s CPU 6.57s WALL ( 17626 calls) last : 0.51s CPU 0.66s WALL ( 17626 calls) h_psiq : 5.45s CPU 6.57s WALL ( 17626 calls) firstfft : 2.17s CPU 2.69s WALL ( 64524 calls) secondfft : 2.25s CPU 2.66s WALL ( 64524 calls) add_vuspsi : 0.16s CPU 0.26s WALL ( 21171 calls) incdrhoscf : 0.28s CPU 0.32s WALL ( 870 calls) General routines calbec : 0.45s CPU 0.55s WALL ( 43648 calls) fft : 0.02s CPU 0.02s WALL ( 292 calls) ffts : 0.03s CPU 0.02s WALL ( 372 calls) fftw : 4.86s CPU 5.76s WALL ( 154842 calls) davcio : 0.07s CPU 0.14s WALL ( 4235 calls) write_rec : 0.08s CPU 0.12s WALL ( 24 calls) PHONON : 8.40s CPU 10.29s WALL This run was terminated on: 16:11:16 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example05/reference/alas.dynG0000644000175000017500000001204412341332531017454 0ustar mbambaDynamical matrix file 2 2 2 10.5750000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1 'Al ' 24590.7656527287 2 'As ' 68285.4026205499 1 1 0.0000000000 0.0000000000 0.0000000000 2 2 0.2500000000 0.2500000000 0.2500000000 Dynamical Matrix in cartesian axes q = ( 0.000000000 0.000000000 0.000000000 ) 1 1 0.18714925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18714925 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18714925 0.00000000 1 2 -0.18708438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18708438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18708438 0.00000000 2 1 -0.18708438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18708438 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.18708438 0.00000000 2 2 0.18680787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18680787 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.18680787 0.00000000 Dielectric Tensor: 8.811550917602 0.000000000000 0.000000000000 0.000000000000 8.811550917602 0.000000000000 0.000000000000 0.000000000000 8.811550917602 Effective Charges E-U: Z_{alpha}{s,beta} atom # 1 2.141719340885 0.000000000000 0.000000000000 0.000000000000 2.141719340885 0.000000000000 0.000000000000 0.000000000000 2.141719340885 atom # 2 -2.143275025699 0.000000000000 0.000000000000 0.000000000000 -2.143275025699 0.000000000000 0.000000000000 0.000000000000 -2.143275025699 Raman tensor (A^2) atom # 1 pol. 1 -0.731448518688E-15 -0.731448518688E-15 0.731448518688E-15 -0.914310648360E-15 -0.237720768573E-14 -0.517213130646E+01 -0.731448518688E-15 -0.517213130646E+01 0.182862129672E-14 atom # 1 pol. 2 -0.182862129672E-14 0.128003490770E-14 -0.517213130646E+01 0.000000000000E+00 0.219434555606E-14 0.000000000000E+00 -0.517213130646E+01 0.000000000000E+00 -0.219434555606E-14 atom # 1 pol. 3 0.000000000000E+00 -0.517213130646E+01 0.109717277803E-14 -0.517213130646E+01 -0.237720768573E-14 0.000000000000E+00 -0.544776761314E-15 -0.731448518688E-15 0.182862129672E-14 atom # 2 pol. 1 -0.548586389016E-15 -0.548586389016E-15 -0.128003490770E-14 -0.182862129672E-15 -0.365724259344E-15 0.522773892382E+01 -0.365724259344E-15 0.522773892382E+01 0.548586389016E-15 atom # 2 pol. 2 -0.182862129672E-15 0.182862129672E-15 0.522773892382E+01 0.000000000000E+00 -0.365724259344E-15 -0.146289703738E-14 0.522773892382E+01 -0.731448518688E-15 -0.182862129672E-15 atom # 2 pol. 3 -0.914310648360E-15 0.522773892382E+01 -0.146289703738E-14 0.522773892382E+01 0.365724259344E-15 -0.731448518688E-15 -0.396201280956E-15 0.365724259344E-15 0.731448518688E-15 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = -0.157073 [THz] = -5.239377 [cm-1] ( -0.203171 0.000000 -0.468989 0.000000 -0.488311 0.000000 ) ( -0.203302 0.000000 -0.469292 0.000000 -0.488627 0.000000 ) omega( 2) = -0.157073 [THz] = -5.239377 [cm-1] ( 0.370781 0.000000 0.349504 0.000000 -0.489944 0.000000 ) ( 0.371021 0.000000 0.349730 0.000000 -0.490261 0.000000 ) omega( 3) = -0.157073 [THz] = -5.239377 [cm-1] ( -0.566498 0.000000 0.396955 0.000000 -0.145546 0.000000 ) ( -0.566864 0.000000 0.397212 0.000000 -0.145640 0.000000 ) omega( 4) = 10.583132 [THz] = 353.015274 [cm-1] ( 0.656807 0.000000 -0.408192 0.000000 0.536021 0.000000 ) ( -0.236375 0.000000 0.146902 0.000000 -0.192906 0.000000 ) omega( 5) = 10.583132 [THz] = 353.015274 [cm-1] ( 0.385378 0.000000 0.841639 0.000000 0.168708 0.000000 ) ( -0.138692 0.000000 -0.302893 0.000000 -0.060716 0.000000 ) omega( 6) = 10.583132 [THz] = 353.015274 [cm-1] ( 0.552651 0.000000 -0.101774 0.000000 -0.754687 0.000000 ) ( -0.198891 0.000000 0.036627 0.000000 0.271601 0.000000 ) ************************************************************************** PHonon/examples/example05/reference/alas.scf.out0000644000175000017500000002660712341332531020146 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 6Dec2012 at 16:11: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 151 151 61 1243 1243 307 bravais-lattice index = 2 lattice parameter (alat) = 10.5750 a.u. unit-cell volume = 295.6522 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 10.0000 Ry charge density cutoff = 40.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.575000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/giannozz/trunk/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/giannozz/trunk/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.00 Mb ( 39) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 1.0 Mb Self-consistent Calculation iteration # 1 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -16.88554009 Ry Harris-Foulkes estimate = -16.90695218 Ry estimated scf accuracy < 0.06138912 Ry iteration # 2 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -16.89216625 Ry Harris-Foulkes estimate = -16.89410874 Ry estimated scf accuracy < 0.00502753 Ry iteration # 3 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -16.89311544 Ry Harris-Foulkes estimate = -16.89315878 Ry estimated scf accuracy < 0.00031070 Ry iteration # 4 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-06, avg # of iterations = 1.2 total cpu time spent up to now is 0.3 secs total energy = -16.89313180 Ry Harris-Foulkes estimate = -16.89313411 Ry estimated scf accuracy < 0.00000506 Ry iteration # 5 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-08, avg # of iterations = 3.1 total cpu time spent up to now is 0.3 secs total energy = -16.89313483 Ry Harris-Foulkes estimate = -16.89313605 Ry estimated scf accuracy < 0.00000225 Ry iteration # 6 ecut= 10.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 165 PWs) bands (ev): -6.7201 3.6323 4.7968 4.7968 k =-0.3750 0.3750-0.1250 ( 157 PWs) bands (ev): -5.8919 1.0582 3.2885 4.4802 k = 0.3750-0.3750 0.6250 ( 158 PWs) bands (ev): -5.1943 -0.4859 3.2824 3.8706 k = 0.1250-0.1250 0.3750 ( 160 PWs) bands (ev): -6.2794 2.1984 4.0713 4.1316 k =-0.1250 0.6250 0.1250 ( 155 PWs) bands (ev): -5.4839 0.8268 2.9808 3.3356 k = 0.6250-0.1250 0.8750 ( 158 PWs) bands (ev): -4.7237 -0.1496 1.6753 2.7187 k = 0.3750 0.1250 0.6250 ( 158 PWs) bands (ev): -5.2649 0.1959 2.3927 3.5960 k =-0.1250-0.8750 0.1250 ( 162 PWs) bands (ev): -4.7815 -0.2454 2.2804 2.9207 k =-0.3750 0.3750 0.3750 ( 153 PWs) bands (ev): -5.5853 0.0197 4.2393 4.2393 k = 0.3750-0.3750 1.1250 ( 160 PWs) bands (ev): -4.9463 -0.1900 1.7578 3.6105 ! total energy = -16.89313520 Ry Harris-Foulkes estimate = -16.89313520 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 3.38130180 Ry hartree contribution = 1.53613633 Ry xc contribution = -4.79464995 Ry ewald contribution = -17.01592337 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -96.85 -0.00065841 0.00000000 0.00000000 -96.85 0.00 0.00 0.00000000 -0.00065841 0.00000000 0.00 -96.85 0.00 0.00000000 0.00000000 -0.00065841 0.00 0.00 -96.85 Writing output data file alas.save init_run : 0.04s CPU 0.08s WALL ( 1 calls) electrons : 0.12s CPU 0.25s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.10s CPU 0.19s WALL ( 7 calls) sum_band : 0.01s CPU 0.04s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 170 calls) cegterg : 0.09s CPU 0.18s WALL ( 70 calls) Called by *egterg: h_psi : 0.07s CPU 0.14s WALL ( 213 calls) g_psi : 0.00s CPU 0.00s WALL ( 133 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 193 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 213 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 233 calls) fft : 0.00s CPU 0.00s WALL ( 34 calls) fftw : 0.06s CPU 0.14s WALL ( 1982 calls) davcio : 0.00s CPU 0.00s WALL ( 240 calls) PWSCF : 0.23s CPU 0.49s WALL This run was terminated on: 16:11: 5 6Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example12/0000755000175000017500000000000012341332543013753 5ustar mbambaPHonon/examples/example12/run_xml_example0000755000175000017500000001270612341332531017103 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and phcg.x to calculate the normal" $ECHO "modes of a molecule (SiH4) at Gamma. " $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x phcg.x " PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PHCG_COMMAND="$PARA_PREFIX $BIN_DIR/phcg.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running phcg.x as: $PHCG_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > sih4.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.086 Si.pz-vbc.UPF 1.008 H.pz-vbc.UPF 0.000000000 0.000000000 0.000000000 0.128530744 0.128530744 0.128530744 -0.128530744 -0.128530744 0.128530744 -0.128530744 0.128530744 -0.128530744 0.128530744 -0.128530744 -0.128530744 $PSEUDO_DIR/ $TMP_DIR/ true true 16.0 plain 0.7 1.0d-8 EOF $ECHO " running the scf calculation for SiH4...\c" $PW_COMMAND < sih4.scf.xml > sih4.scf.out check_failure $? $ECHO " done" # normal mode calculation for SiH4 cat > sih4.nm.in << EOF normal modes for sih4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008, outdir='$TMP_DIR/', epsil=.true., trans=.true., asr=.true. raman=.false. fildyn='sih4.dyn' / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for SiH4...\c" $PHCG_COMMAND < sih4.nm.in > sih4.nm.out check_failure $? $ECHO " done" # IR cross sections for SiH4 cat > sih4.dyn.in << EOF &input fildyn='sih4.dyn', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for SiH4...\c" $DYNMAT_COMMAND < sih4.dyn.in > sih4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example12/README0000644000175000017500000000257112341332531014635 0ustar mbamba This example shows how to use pw.x and phcg.x to calculate the normal modes of a molecule (SiH4). phcg.x can calculate only phonon modes at q=0, only if the Gamma point (k=0) is used to sum over the Brillouin Zone. 1) make a self-consistent calculation at Gamma. (input=sih4.scf.in, output=sih4.scf.out) Note that you need to specify K_POINTS {Gamma} in order to use Gamma-specific algorithms (i.e. exploit the fact that psi(r) at k=0 are real to keep half of the plane waves and to perform two FFT's at the same time). If you use the alternative syntax, for instance: K_POINTS 1 0. 0. 0. 1. you are NOT using Gamma-specific algorithms. phcg.x expects a file produced by pw.x with Gamma-specific algorithms. 2) make a phonon calculation for the Gamma point. (input=sih4.nm.in, output=sih4.nm.out) Note that the calculation is not intended to be a good one, but just a test one! Rotation modes have negative frequencies. This is a consequence of the supercell approach. Translational modes have zero frequency because the translational Acoustic Sum Rule (ASR) is imposed by construction in the calculation (option asr=.true.) 3) calculate the IR cross section (input=sih4.dyn.in, output=sih4.dyn.out). By applying the appropriate ASR for molecules (option asr='zero-dim') the rotational modes are forced to have zero frequency as well. PHonon/examples/example12/run_example0000755000175000017500000000763612341332531016231 0ustar mbamba#!/bin/sh ############################################################################### ## ## HIGH VERBOSITY EXAMPLE ## ############################################################################### # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to use pw.x and phcg.x to calculate the normal" $ECHO "modes of a molecule (SiH4) at Gamma." $ECHO # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x phcg.x " PSEUDO_LIST="Si.pz-vbc.UPF H.pz-vbc.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PHCG_COMMAND="$PARA_PREFIX $BIN_DIR/phcg.x $PARA_POSTFIX" DYNMAT_COMMAND=" $BIN_DIR/dynmat.x" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running phcg.x as: $PHCG_COMMAND" $ECHO " running dynmat.x as: $DYNMAT_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/sih4* rm -rf $TMP_DIR/_ph0/sih4* $ECHO " done" # self-consistent calculation cat > sih4.scf.in << EOF &control calculation='scf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' title='Test Silane SiH4 gamma only' prefix='sih4' tprnfor=.true., tstress=.true. / &system ibrav=2, celldm(1) =12.0, nat=5, ntyp= 2, ecutwfc =16.0 / &electrons mixing_mode='plain' mixing_beta = 0.7, conv_thr = 1.0d-8 / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF H 1.008 H.pz-vbc.UPF ATOMIC_POSITIONS (alat) Si 0.000000000 0.000000000 0.000000000 H 0.128530744 0.128530744 0.128530744 H -0.128530744 -0.128530744 0.128530744 H -0.128530744 0.128530744 -0.128530744 H 0.128530744 -0.128530744 -0.128530744 K_POINTS (gamma) EOF $ECHO " running the scf calculation for SiH4...\c" $PW_COMMAND < sih4.scf.in > sih4.scf.out check_failure $? $ECHO " done" # normal mode calculation for SiH4 cat > sih4.nm.in << EOF normal modes for sih4 &inputph tr2_ph=1.0d-14, prefix='sih4', amass(1)=28.086, amass(2)=1.008, outdir='$TMP_DIR/', epsil=.true., trans=.true., asr=.true. raman=.false. fildyn='sih4.dyn' / 0.0 0.0 0.0 EOF $ECHO " running normal mode calculation for SiH4...\c" $PHCG_COMMAND < sih4.nm.in > sih4.nm.out check_failure $? $ECHO " done" # IR cross sections for SiH4 cat > sih4.dyn.in << EOF &input fildyn='sih4.dyn', asr='zero-dim' / EOF $ECHO " running IR cross section calculation for SiH4...\c" $DYNMAT_COMMAND < sih4.dyn.in > sih4.dyn.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example12/reference/0000755000175000017500000000000012341332543015711 5ustar mbambaPHonon/examples/example12/reference/sih4.scf.out0000644000175000017500000002652712341332531020074 0ustar mbamba Program PWSCF v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 16:51:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 313 313 85 3719 3719 459 Tot 157 157 43 Title: Test Silane SiH4 gamma only bravais-lattice index = 2 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 432.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/giannozz/trunk/espresso/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for H read from file: /home/giannozz/trunk/espresso/pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) H 1.00 1.00800 H ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.1285307 0.1285307 0.1285307 ) 3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 ) 4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 ) 5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 1860 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 230, 4) NL pseudopotentials 0.01 Mb ( 230, 4) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.01 Mb ( 1860) G-vector shells 0.00 Mb ( 80) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 230, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 4, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.99940, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 9.8 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.96375727 Ry Harris-Foulkes estimate = -12.15357469 Ry estimated scf accuracy < 0.40450711 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99833798 Ry Harris-Foulkes estimate = -12.00447841 Ry estimated scf accuracy < 0.01531160 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99931096 Ry Harris-Foulkes estimate = -11.99941549 Ry estimated scf accuracy < 0.00052313 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99941177 Ry Harris-Foulkes estimate = -11.99943787 Ry estimated scf accuracy < 0.00006553 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99940196 Ry Harris-Foulkes estimate = -11.99946210 Ry estimated scf accuracy < 0.00011499 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -11.99942059 Ry Harris-Foulkes estimate = -11.99942067 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs total energy = -11.99942079 Ry Harris-Foulkes estimate = -11.99942083 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -11.99942079 Ry Harris-Foulkes estimate = -11.99942080 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev): -9.6574 -2.6322 -2.6322 -2.6322 ! total energy = -11.99942079 Ry Harris-Foulkes estimate = -11.99942079 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.08028095 Ry hartree contribution = 3.68110902 Ry xc contribution = -5.25812288 Ry ewald contribution = -7.34212599 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00001369 0.00001369 0.00001369 atom 3 type 2 force = -0.00001369 -0.00001369 0.00001369 atom 4 type 2 force = -0.00001369 0.00001369 -0.00001369 atom 5 type 2 force = 0.00001369 -0.00001369 -0.00001369 Total force = 0.000047 Total SCF correction = 0.000001 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 149.07 0.00101339 0.00000000 0.00000000 149.07 0.00 0.00 0.00000000 0.00101339 0.00000000 0.00 149.07 0.00 0.00000000 0.00000000 0.00101339 0.00 0.00 149.07 Writing output data file sih4.save init_run : 0.03s CPU 0.06s WALL ( 1 calls) electrons : 0.06s CPU 0.08s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.00s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.02s WALL ( 9 calls) sum_band : 0.00s CPU 0.02s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls) regterg : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 0.02s CPU 0.02s WALL ( 28 calls) g_psi : 0.00s CPU 0.00s WALL ( 18 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 27 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 28 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 33 calls) fft : 0.01s CPU 0.01s WALL ( 44 calls) fftw : 0.02s CPU 0.01s WALL ( 130 calls) davcio : 0.00s CPU 0.00s WALL ( 9 calls) PWSCF : 0.14s CPU 0.23s WALL This run was terminated on: 16:51:58 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example12/reference/sih4.dyn.out0000644000175000017500000000357412341332531020110 0ustar mbamba Program DYNMAT v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 16:51:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Reading Dynamical Matrix from file sih4.dyn ...Force constants read ...epsilon and Z* read Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.386302E+01 Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.345760E-01 A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.436613 for Clausius-Mossotti correction 19.720110 -0.000003 -0.000003 -0.000003 19.720109 -0.000001 -0.000003 -0.000001 19.720087 IR activities are in (D/A)^2/amu units # mode [cm-1] [THz] IR 1 0.00 0.0000 0.0000 2 0.00 0.0000 0.0000 3 0.00 0.0000 0.0000 4 0.00 0.0000 0.0000 5 0.00 0.0000 0.0000 6 0.00 0.0000 0.0000 7 740.93 22.2125 0.0000 8 740.93 22.2125 0.0000 9 903.94 27.0993 13.3078 10 903.94 27.0993 13.3079 11 903.94 27.0993 13.3079 12 2519.34 75.5278 49.9819 13 2519.34 75.5278 49.9817 14 2519.34 75.5278 49.9819 15 2750.97 82.4719 0.0000 DYNMAT : 0.01s CPU 0.01s WALL This run was terminated on: 16:51:59 7Dec2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example12/reference/dynmat.out0000644000175000017500000001540212341332531017735 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** omega( 1) = -0.000002 [THz] = -0.000055 [cm-1] ( 0.012647 0.000000 0.004175 0.000000 -0.047542 0.000000 ) ( 0.286270 0.000000 -0.227319 0.000000 -0.089672 0.000000 ) ( 0.276256 0.000000 -0.217305 0.000000 -0.005413 0.000000 ) ( -0.250963 0.000000 0.235670 0.000000 0.447561 0.000000 ) ( -0.260977 0.000000 0.225656 0.000000 -0.542646 0.000000 ) omega( 2) = -0.000001 [THz] = -0.000030 [cm-1] ( -0.030900 0.000000 0.050848 0.000000 0.029829 0.000000 ) ( -0.052275 0.000000 0.462287 0.000000 -0.360235 0.000000 ) ( 0.377382 0.000000 0.032631 0.000000 0.419893 0.000000 ) ( -0.439181 0.000000 -0.360591 0.000000 0.026671 0.000000 ) ( -0.009525 0.000000 0.069065 0.000000 0.032987 0.000000 ) omega( 3) = 0.000000 [THz] = -0.000015 [cm-1] ( 0.203080 0.000000 0.068995 0.000000 0.310853 0.000000 ) ( 0.439903 0.000000 -0.150951 0.000000 0.293976 0.000000 ) ( 0.170795 0.000000 0.118156 0.000000 0.327729 0.000000 ) ( 0.235365 0.000000 0.288941 0.000000 0.498514 0.000000 ) ( -0.033742 0.000000 0.019834 0.000000 0.123191 0.000000 ) omega( 4) = 0.000000 [THz] = -0.000013 [cm-1] ( 0.107696 0.000000 -0.018357 0.000000 -0.081919 0.000000 ) ( 0.432419 0.000000 0.017199 0.000000 -0.442197 0.000000 ) ( 0.025135 0.000000 0.424482 0.000000 0.278360 0.000000 ) ( 0.190257 0.000000 -0.053913 0.000000 -0.200036 0.000000 ) ( -0.217026 0.000000 -0.461197 0.000000 0.036198 0.000000 ) omega( 5) = 0.000000 [THz] = -0.000004 [cm-1] ( 0.085142 0.000000 0.333606 0.000000 -0.115632 0.000000 ) ( -0.139902 0.000000 0.292123 0.000000 0.150895 0.000000 ) ( -0.061048 0.000000 0.213269 0.000000 -0.382159 0.000000 ) ( 0.231333 0.000000 0.375089 0.000000 -0.220339 0.000000 ) ( 0.310186 0.000000 0.453942 0.000000 -0.010925 0.000000 ) omega( 6) = 0.000000 [THz] = 0.000011 [cm-1] ( 0.151544 0.000000 -0.078421 0.000000 -0.043968 0.000000 ) ( -0.246332 0.000000 0.182751 0.000000 0.092736 0.000000 ) ( 0.371396 0.000000 -0.434977 0.000000 -0.180673 0.000000 ) ( -0.068307 0.000000 -0.339592 0.000000 -0.085288 0.000000 ) ( 0.549420 0.000000 0.278135 0.000000 -0.002648 0.000000 ) omega( 7) = 22.212456 [THz] = 740.927780 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.363514 0.000000 0.020842 0.000000 0.342671 0.000000 ) ( 0.363514 0.000000 -0.020842 0.000000 0.342671 0.000000 ) ( 0.363514 0.000000 0.020842 0.000000 -0.342671 0.000000 ) ( -0.363514 0.000000 -0.020842 0.000000 -0.342671 0.000000 ) omega( 8) = 22.212466 [THz] = 740.928111 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.185808 0.000000 -0.407716 0.000000 0.221908 0.000000 ) ( -0.185808 0.000000 0.407716 0.000000 0.221908 0.000000 ) ( -0.185808 0.000000 -0.407716 0.000000 -0.221908 0.000000 ) ( 0.185808 0.000000 0.407716 0.000000 -0.221908 0.000000 ) omega( 9) = 27.099317 [THz] = 903.935907 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.055439 0.000000 ) ( 0.223718 0.000000 0.223718 0.000000 -0.386177 0.000000 ) ( -0.223718 0.000000 -0.223718 0.000000 -0.386177 0.000000 ) ( 0.223718 0.000000 -0.223718 0.000000 -0.386177 0.000000 ) ( -0.223718 0.000000 0.223718 0.000000 -0.386177 0.000000 ) omega( 10) = 27.099317 [THz] = 903.935914 [cm-1] ( 0.000000 0.000000 -0.055439 0.000000 0.000000 0.000000 ) ( -0.223718 0.000000 0.386177 0.000000 -0.223718 0.000000 ) ( -0.223718 0.000000 0.386177 0.000000 0.223718 0.000000 ) ( 0.223718 0.000000 0.386177 0.000000 0.223718 0.000000 ) ( 0.223718 0.000000 0.386177 0.000000 -0.223718 0.000000 ) omega( 11) = 27.099322 [THz] = 903.936068 [cm-1] ( 0.055439 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.386177 0.000000 0.223718 0.000000 0.223718 0.000000 ) ( -0.386177 0.000000 0.223718 0.000000 -0.223718 0.000000 ) ( -0.386177 0.000000 -0.223718 0.000000 0.223718 0.000000 ) ( -0.386177 0.000000 -0.223718 0.000000 -0.223718 0.000000 ) omega( 12) = 75.527803 [THz] = 2519.336325 [cm-1] ( 0.000000 0.000000 0.041767 0.000000 0.000000 0.000000 ) ( -0.287156 0.000000 -0.290941 0.000000 -0.287156 0.000000 ) ( -0.287156 0.000000 -0.290941 0.000000 0.287156 0.000000 ) ( 0.287156 0.000000 -0.290941 0.000000 0.287156 0.000000 ) ( 0.287156 0.000000 -0.290941 0.000000 -0.287156 0.000000 ) omega( 13) = 75.527803 [THz] = 2519.336343 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 -0.041767 0.000000 ) ( 0.287156 0.000000 0.287156 0.000000 0.290941 0.000000 ) ( -0.287156 0.000000 -0.287156 0.000000 0.290941 0.000000 ) ( 0.287156 0.000000 -0.287156 0.000000 0.290941 0.000000 ) ( -0.287156 0.000000 0.287156 0.000000 0.290941 0.000000 ) omega( 14) = 75.527804 [THz] = 2519.336373 [cm-1] ( -0.041767 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( 0.290941 0.000000 0.287156 0.000000 0.287156 0.000000 ) ( 0.290941 0.000000 0.287156 0.000000 -0.287156 0.000000 ) ( 0.290941 0.000000 -0.287156 0.000000 0.287156 0.000000 ) ( 0.290941 0.000000 -0.287156 0.000000 -0.287156 0.000000 ) omega( 15) = 82.471873 [THz] = 2750.965562 [cm-1] ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ) ( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 ) ( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 ) ( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 ) ************************************************************************** PHonon/examples/example12/reference/sih4.nm.out0000644000175000017500000001422412341332531017722 0ustar mbamba Program PHCG v.5.0.2 (svn rev. 9400) starts on 7Dec2012 at 16:51:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Serial version Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want file H.pz-vbc.UPF: wavefunction(s) 1S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 313 313 85 3719 3719 459 Tot 157 157 43 *** Starting Conjugate Gradient minimization *** *** pol. # 1 : 15 iterations *** pol. # 2 : 15 iterations *** pol. # 3 : 15 iterations ATOMIC_POSITIONS Si 0.000000000 0.000000000 0.000000000 H 0.128530744 0.128530744 0.128530744 H -0.128530744 -0.128530744 0.128530744 H -0.128530744 0.128530744 -0.128530744 H 0.128530744 -0.128530744 -0.128530744 dielectric constant polarizability (A^3) 4.871079 -0.000001 -0.000001 0.861005E+01 -0.288789E-05 -0.298896E-05 -0.000001 4.871079 0.000000 -0.288789E-05 0.861005E+01 -0.532676E-06 -0.000001 0.000000 4.871075 -0.298896E-05 -0.532676E-06 0.861004E+01 z*( 1) -0.4487 0.0000 0.0000 0.0000 -0.4487 0.0000 0.0000 0.0000 -0.4487 z*( 2) -1.1346 -0.5787 -0.5787 -0.5787 -1.1346 -0.5787 -0.5787 -0.5787 -1.1346 z*( 3) -1.1346 -0.5787 0.5787 -0.5787 -1.1346 0.5787 0.5787 0.5787 -1.1346 z*( 4) -1.1346 0.5787 -0.5787 0.5787 -1.1346 0.5787 -0.5787 0.5787 -1.1346 z*( 5) -1.1346 0.5787 0.5787 0.5787 -1.1346 -0.5787 0.5787 -0.5787 -1.1346 *** Starting Conjugate Gradient minimization *** d2ion: alpha = 0.50 *** mode # 1 : using asr *** mode # 2 : using asr *** mode # 3 : using asr *** mode # 4 : 14 iterations *** mode # 5 : 14 iterations *** mode # 6 : 14 iterations *** mode # 7 : using symmetry *** mode # 8 : using symmetry *** mode # 9 : using symmetry *** mode # 10 : using symmetry *** mode # 11 : using symmetry *** mode # 12 : using symmetry *** mode # 13 : using symmetry *** mode # 14 : using symmetry *** mode # 15 : using symmetry Symmetry violation sum_ij |D_ij-D_ji| : 0.000062 ASR violation sum_i |D_ij| : 0.000047 diagonalizing the dynamical matrix ... ************************************************************************** omega( 1) =-15.335359 [THz] =-511.532530 [cm-1] omega( 2) =-15.335355 [THz] =-511.532396 [cm-1] omega( 3) =-15.335354 [THz] =-511.532339 [cm-1] omega( 4) = 0.000000 [THz] = -0.000013 [cm-1] omega( 5) = 0.000000 [THz] = 0.000014 [cm-1] omega( 6) = 0.000001 [THz] = 0.000021 [cm-1] omega( 7) = 22.212290 [THz] = 740.922253 [cm-1] omega( 8) = 22.212297 [THz] = 740.922470 [cm-1] omega( 9) = 27.099324 [THz] = 903.936140 [cm-1] omega( 10) = 27.099324 [THz] = 903.936144 [cm-1] omega( 11) = 27.099327 [THz] = 903.936254 [cm-1] omega( 12) = 75.527718 [THz] =2519.333486 [cm-1] omega( 13) = 75.527719 [THz] =2519.333521 [cm-1] omega( 14) = 75.527719 [THz] =2519.333541 [cm-1] omega( 15) = 82.471687 [THz] =2750.959378 [cm-1] ************************************************************************** PHCG : 0.54s CPU 0.87s WALL cg_readin : 0.30s CPU 0.56s WALL ( 1 calls) init_vloc : 0.00s CPU 0.02s WALL ( 2 calls) fft : 0.03s CPU 0.05s WALL ( 232 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.04s WALL ( 2 calls) cg_setup : 0.02s CPU 0.04s WALL ( 1 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls) dvpsi_e : 0.02s CPU 0.03s WALL ( 3 calls) stres_us31 : 0.00s CPU 0.00s WALL ( 3 calls) stres_us32 : 0.00s CPU 0.00s WALL ( 3 calls) stres_us33 : 0.00s CPU 0.00s WALL ( 3 calls) stres_us34 : 0.00s CPU 0.00s WALL ( 3 calls) calbec : 0.00s CPU 0.00s WALL ( 318 calls) cgsolve : 0.18s CPU 0.19s WALL ( 9 calls) h_h : 0.02s CPU 0.02s WALL ( 45 calls) fftw : 0.14s CPU 0.13s WALL ( 1266 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 132 calls) solve_e : 0.08s CPU 0.09s WALL ( 1 calls) a_h : 0.16s CPU 0.17s WALL ( 87 calls) dgradcorr : 0.00s CPU 0.00s WALL ( 87 calls) dielec : 0.00s CPU 0.01s WALL ( 1 calls) dvpsi_kb : 0.04s CPU 0.05s WALL ( 54 calls) solve_ph : 0.12s CPU 0.13s WALL ( 1 calls) dynmat_init : 0.00s CPU 0.00s WALL ( 1 calls) rhod2vkb : 0.00s CPU 0.00s WALL ( 1 calls) drhodv : 0.04s CPU 0.04s WALL ( 3 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 1 calls) PHonon/examples/run_all_examples0000755000175000017500000000117012341332531015431 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname echo echo "run_all_examples: starting" # run all examples for dir in example* Partial_example Recover_example Image_example GRID_example GRID_recover_example ; do if test -f $dir/run_example then sh $dir/run_example fi if test -f $dir/run_example_1 then sh $dir/run_example_1 fi if test -f $dir/run_example_2 then sh $dir/run_example_2 fi if test -f $dir/run_example_3 then sh $dir/run_example_3 fi done echo echo "run_all_examples: done" PHonon/examples/clean_all0000755000175000017500000000005512341332531014012 0ustar mbamba#!/bin/bash \rm -rf */results* >& /dev/null PHonon/examples/example02/0000755000175000017500000000000012341332543013752 5ustar mbambaPHonon/examples/example02/run_xml_example0000755000175000017500000001316112341332531017076 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate interatomic force constants in" $ECHO "real space for AlAs in zincblende structure." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # self-consistent calculation cat > alas.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 26.98 Al.pz-vbc.UPF 74.92 As.pz-bhs.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ true true 16.0 0.7 1.0d-8 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.xml > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > phdos.in < phdos.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example02/README0000644000175000017500000000233112341332531014626 0ustar mbamba This example illustrates how to calculate interatomic force constants (IFC) in real space for AlAs in zincblende structure. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) make a self-consistent calculation (input=alas.scf.in, output=alas.scf.out) 2) make a phonon calculation for a uniform grid of q-points. We chose a 444 Monkhorst-Pack grid, not translated (nqte the variables nq, nq2, nq3). At Gamma, effective charges are automatically calculated (AlAs is a polar system). All dynamical matrices are saved with a different name ("fildyn" + 1-8), while "fildyn" + 0 contains the information on the q-point grid (type of grid and number of points) 3) call program q2r.x to calculate IFC's in real space. All dynamical matrices are read and Fourier-transformed. The output file containing the force constants in a format suitable for program matdyn.x is alas444.fc. 4) call program matdyn.x to recalculate phonons at any q-vector from previously calculated IFC's. See the header of matdyn.f90 for input documentation. Two different kind of calculations are performed: phonon dispersions along the Gamma-X line, phonon DOS PHonon/examples/example02/run_example0000755000175000017500000001373312341332531016223 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example shows how to calculate interatomic force constants in" $ECHO "real space for AlAs in zincblende structure." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x q2r.x matdyn.x plotband.x" PSEUDO_LIST="Al.pz-vbc.UPF As.pz-bhs.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO " checking that needed directories and files exist...\c" # check for gnuplot GP_COMMAND=`which gnuplot 2>/dev/null` if [ "$GP_COMMAND" = "" ]; then $ECHO $ECHO "gnuplot not in PATH" $ECHO "Results will not be plotted" fi # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" MATDYN_COMMAND="$PARA_PREFIX $BIN_DIR/matdyn.x $PARA_POSTFIX" Q2R_COMMAND="$PARA_PREFIX $BIN_DIR/q2r.x $PARA_POSTFIX" PLOTBAND_COMMAND="$BIN_DIR/plotband.x " $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO " running q2r.x as: $Q2R_COMMAND" $ECHO " running matdyn.x as: $MATDYN_COMMAND" $ECHO " running plotband.x as: $PLOTBAND_COMMAND" $ECHO " running gnuplot as: $GP_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/alas* rm -rf $TMP_DIR/_ph0/alas* $ECHO " done" # self-consistent calculation cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' / &system ibrav= 2, celldm(1) =10.50, nat= 2, ntyp= 2, ecutwfc =16.0 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.pz-vbc.UPF As 74.92 As.pz-bhs.UPF ATOMIC_POSITIONS (alat) Al 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 2 0.25 0.25 0.25 1.0 0.25 0.25 0.75 3.0 EOF $ECHO " running the scf calculation...\c" $PW_COMMAND < alas.scf.in > alas.scf.out check_failure $? $ECHO " done" # phonon calculation on a (444) uniform grid of q-points cat > alas.ph.in << EOF phonons of AlAs &inputph tr2_ph=1.0d-12, prefix='alas', ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=26.98, amass(2)=74.92, outdir='$TMP_DIR/', fildyn='alas.dyn', / EOF $ECHO " running the phonon calculation ...\c" $PH_COMMAND < alas.ph.in > alas.ph.out check_failure $? $ECHO " done" cat > q2r.in < C(R)...\c" $Q2R_COMMAND < q2r.in > q2r.out check_failure $? $ECHO " done" cat > matdyn.in < matdyn.out check_failure $? $ECHO " done" cat > plotband.in < /dev/null check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot.tmp < phdos.in < phdos.out check_failure $? $ECHO " done" if [ "$GP_COMMAND" = "" ]; then break else cat > gnuplot1.tmp < -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 2 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, T_d (-43m) point group: Electric field: Dielectric constant Born effective charges in two ways Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 0.24s CPU 0.25s WALL Electric Fields Calculation iter # 1 total cpu time : 0.3 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.326E-06 iter # 2 total cpu time : 0.4 secs av.it.: 9.3 thresh= 1.151E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.508E-08 iter # 3 total cpu time : 0.4 secs av.it.: 9.3 thresh= 2.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.401E-10 iter # 4 total cpu time : 0.4 secs av.it.: 10.3 thresh= 2.530E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-12 iter # 5 total cpu time : 0.5 secs av.it.: 9.7 thresh= 1.763E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-14 End of electric fields calculation Dielectric constant in cartesian axis ( 13.743271149 0.000000000 0.000000000 ) ( 0.000000000 13.743271149 -0.000000000 ) ( 0.000000000 0.000000000 13.743271149 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88278 0.00000 0.00000 ) Ey ( -0.00000 1.88278 -0.00000 ) Ez ( 0.00000 -0.00000 1.88278 ) atom 2 As Ex ( -3.23366 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23366 -0.00000 ) Ez ( -0.00000 -0.00000 -3.23366 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 0.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.662E-07 iter # 2 total cpu time : 0.6 secs av.it.: 9.7 thresh= 6.828E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.273E-08 iter # 3 total cpu time : 0.6 secs av.it.: 9.7 thresh= 1.508E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-11 iter # 4 total cpu time : 0.7 secs av.it.: 9.5 thresh= 6.162E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.182E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 0.7 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-08 iter # 2 total cpu time : 0.8 secs av.it.: 9.8 thresh= 1.706E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-10 iter # 3 total cpu time : 0.8 secs av.it.: 9.5 thresh= 1.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.012E-11 iter # 4 total cpu time : 0.9 secs av.it.: 9.5 thresh= 5.488E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.306E-12 iter # 5 total cpu time : 0.9 secs av.it.: 9.5 thresh= 1.143E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 13.743271149 0.000000000 0.000000000 ) ( 0.000000000 13.743271149 -0.000000000 ) ( 0.000000000 0.000000000 13.743271149 ) Effective charges (d Force / dE) in cartesian axis atom 1 Al Ex ( 1.88278 0.00000 0.00000 ) Ey ( -0.00000 1.88278 -0.00000 ) Ez ( 0.00000 -0.00000 1.88278 ) atom 2 As Ex ( -3.23366 -0.00000 -0.00000 ) Ey ( 0.00000 -3.23366 -0.00000 ) Ez ( -0.00000 -0.00000 -3.23366 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.182931 [THz] = 6.101911 [cm-1] freq ( 2) = 0.182931 [THz] = 6.101911 [cm-1] freq ( 3) = 0.182931 [THz] = 6.101911 [cm-1] freq ( 4) = 11.258613 [THz] = 375.546912 [cm-1] freq ( 5) = 11.258613 [THz] = 375.546912 [cm-1] freq ( 6) = 11.258613 [THz] = 375.546912 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) point group: freq ( 1 - 3) = 6.1 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 375.5 [cm-1] --> T_2 G_15 P_4 I+R Calculation of q = -0.2500000 0.2500000 -0.2500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 2) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.3750000 k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1875000 k( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000 k( 9) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 11) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 13) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.1875000 k( 14) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0000000 k( 15) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.3750000 k( 16) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0000000 k( 17) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1875000 k( 18) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1875000 k( 20) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.0000 0.5000 0.0000 ( 311 PWs) bands (ev): -6.1429 1.9397 3.7848 3.7848 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.0000 0.5000 0.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.5000 0.5000-0.5000 ( 302 PWs) bands (ev): -5.4217 -0.6402 4.3484 4.3484 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.5000 0.0000-0.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev): -6.9796 5.1762 5.1762 5.1762 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8215 -0.4470 2.9274 2.9274 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-1.0000 0.5000-0.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.5000 0.0000-1.0000 ( 308 PWs) bands (ev): -4.7851 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.0000 0.0000 0.5000 ( 311 PWs) bands (ev): -6.1429 1.9397 3.7848 3.7848 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4217 -0.6402 4.3484 4.3484 highest occupied level (ev): 5.1762 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.2500000 0.2500000 -0.2500000 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 20 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 1.09s CPU 1.13s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.084E-03 iter # 2 total cpu time : 1.2 secs av.it.: 7.6 thresh= 5.553E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.964E-02 iter # 3 total cpu time : 1.2 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.303E-06 iter # 4 total cpu time : 1.3 secs av.it.: 7.2 thresh= 2.511E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-07 iter # 5 total cpu time : 1.3 secs av.it.: 7.6 thresh= 3.694E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.606E-09 iter # 6 total cpu time : 1.3 secs av.it.: 7.0 thresh= 6.005E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.254E-10 iter # 7 total cpu time : 1.4 secs av.it.: 7.1 thresh= 2.292E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.685E-11 iter # 8 total cpu time : 1.4 secs av.it.: 7.2 thresh= 6.071E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.490E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1.4 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.515E-04 iter # 2 total cpu time : 1.5 secs av.it.: 7.6 thresh= 2.552E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.929E-03 iter # 3 total cpu time : 1.5 secs av.it.: 6.2 thresh= 7.700E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.208E-07 iter # 4 total cpu time : 1.5 secs av.it.: 8.2 thresh= 4.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.065E-09 iter # 5 total cpu time : 1.6 secs av.it.: 8.1 thresh= 8.980E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.940E-09 iter # 6 total cpu time : 1.6 secs av.it.: 6.9 thresh= 4.405E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.269E-10 iter # 7 total cpu time : 1.7 secs av.it.: 7.4 thresh= 1.808E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.857E-11 iter # 8 total cpu time : 1.7 secs av.it.: 7.5 thresh= 4.309E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.931E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 1.8 secs av.it.: 5.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.311E-06 iter # 2 total cpu time : 1.8 secs av.it.: 9.2 thresh= 1.145E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.092E-08 iter # 3 total cpu time : 1.9 secs av.it.: 9.2 thresh= 3.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.895E-11 iter # 4 total cpu time : 2.0 secs av.it.: 9.2 thresh= 9.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.657E-12 iter # 5 total cpu time : 2.1 secs av.it.: 9.0 thresh= 1.287E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.869E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 2.1 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-07 iter # 2 total cpu time : 2.2 secs av.it.: 9.4 thresh= 3.330E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.544E-09 iter # 3 total cpu time : 2.3 secs av.it.: 9.2 thresh= 6.741E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-10 iter # 4 total cpu time : 2.4 secs av.it.: 9.1 thresh= 1.150E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.950E-12 iter # 5 total cpu time : 2.4 secs av.it.: 8.8 thresh= 2.636E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 -0.250000000 0.250000000 -0.250000000 2 0.250000000 -0.250000000 -0.250000000 3 -0.250000000 -0.250000000 0.250000000 4 0.250000000 0.250000000 0.250000000 In addition there is the -q list: 1 0.250000000 -0.250000000 0.250000000 2 -0.250000000 0.250000000 0.250000000 3 0.250000000 0.250000000 -0.250000000 4 -0.250000000 -0.250000000 -0.250000000 Diagonalizing the dynamical matrix q = ( -0.250000000 0.250000000 -0.250000000 ) ************************************************************************** freq ( 1) = 1.763937 [THz] = 58.838593 [cm-1] freq ( 2) = 1.763937 [THz] = 58.838593 [cm-1] freq ( 3) = 4.535317 [THz] = 151.281894 [cm-1] freq ( 4) = 11.004733 [THz] = 367.078364 [cm-1] freq ( 5) = 11.004733 [THz] = 367.078364 [cm-1] freq ( 6) = 12.136277 [THz] = 404.822617 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 58.8 [cm-1] --> E L_3 freq ( 3 - 3) = 151.3 [cm-1] --> A_1 L_1 freq ( 4 - 5) = 367.1 [cm-1] --> E L_3 freq ( 6 - 6) = 404.8 [cm-1] --> A_1 L_1 Calculation of q = 0.5000000 -0.5000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.3750000 k( 2) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.7500000 k( 4) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.3750000 k( 8) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.3750000 k( 10) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 158, 4) NL pseudopotentials 0.02 Mb ( 158, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 158, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.6 total cpu time spent up to now is 0.3 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 highest occupied level (ev): 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 -0.5000000 0.5000000 ) 7 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 10 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 L_1 To be done Representation 2 1 modes -A_1 L_1 To be done Representation 3 2 modes -E L_3 To be done Representation 4 2 modes -E L_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 2.53s CPU 2.61s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.569E-04 iter # 2 total cpu time : 2.7 secs av.it.: 8.2 thresh= 1.889E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-03 iter # 3 total cpu time : 2.7 secs av.it.: 7.4 thresh= 3.197E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.274E-08 iter # 4 total cpu time : 2.7 secs av.it.: 8.0 thresh= 2.297E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.095E-09 iter # 5 total cpu time : 2.7 secs av.it.: 7.4 thresh= 8.997E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.272E-11 iter # 6 total cpu time : 2.8 secs av.it.: 8.4 thresh= 6.536E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.544E-12 iter # 7 total cpu time : 2.8 secs av.it.: 8.0 thresh= 2.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.115E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2.8 secs av.it.: 5.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.799E-05 iter # 2 total cpu time : 2.8 secs av.it.: 8.2 thresh= 7.615E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-04 iter # 3 total cpu time : 2.9 secs av.it.: 7.4 thresh= 1.204E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.747E-07 iter # 4 total cpu time : 2.9 secs av.it.: 7.6 thresh= 8.214E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.029E-09 iter # 5 total cpu time : 2.9 secs av.it.: 8.0 thresh= 6.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.149E-11 iter # 6 total cpu time : 2.9 secs av.it.: 8.4 thresh= 8.455E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.223E-12 iter # 7 total cpu time : 3.0 secs av.it.: 8.2 thresh= 1.106E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.312E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 3.0 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.539E-06 iter # 2 total cpu time : 3.0 secs av.it.: 9.2 thresh= 1.241E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.304E-07 iter # 3 total cpu time : 3.1 secs av.it.: 9.0 thresh= 3.611E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.947E-11 iter # 4 total cpu time : 3.1 secs av.it.: 9.2 thresh= 9.459E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.045E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 3.2 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-07 iter # 2 total cpu time : 3.2 secs av.it.: 9.0 thresh= 3.847E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.829E-09 iter # 3 total cpu time : 3.3 secs av.it.: 9.0 thresh= 9.396E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.470E-10 iter # 4 total cpu time : 3.3 secs av.it.: 9.1 thresh= 1.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.518E-12 iter # 5 total cpu time : 3.4 secs av.it.: 8.3 thresh= 2.742E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.700E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 -0.500000000 0.500000000 0.500000000 3 0.500000000 0.500000000 -0.500000000 4 -0.500000000 -0.500000000 -0.500000000 Diagonalizing the dynamical matrix q = ( 0.500000000 -0.500000000 0.500000000 ) ************************************************************************** freq ( 1) = 2.018679 [THz] = 67.335877 [cm-1] freq ( 2) = 2.018679 [THz] = 67.335877 [cm-1] freq ( 3) = 6.495616 [THz] = 216.670412 [cm-1] freq ( 4) = 10.940748 [THz] = 364.944062 [cm-1] freq ( 5) = 10.940748 [THz] = 364.944062 [cm-1] freq ( 6) = 11.551171 [THz] = 385.305603 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1 - 2) = 67.3 [cm-1] --> E L_3 freq ( 3 - 3) = 216.7 [cm-1] --> A_1 L_1 freq ( 4 - 5) = 364.9 [cm-1] --> E L_3 freq ( 6 - 6) = 385.3 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.5000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 264 Max 121 121 43 1224 1224 267 Sum 241 241 85 2445 2445 531 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 24 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 2) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 6) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000 k( 8) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 9) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 10) = ( 0.2500000 0.7500000 -0.2500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 12) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0000000 k( 13) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 14) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.1250000 k( 16) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 18) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000 k( 19) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 20) = ( 0.2500000 0.7500000 -0.7500000), wk = 0.0000000 k( 21) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0000000 k( 23) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.1250000 k( 24) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 163, 4) NL pseudopotentials 0.02 Mb ( 163, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 163, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 0.5 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 1.2500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.7500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 1.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 highest occupied level (ev): 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.5000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 24 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A_1 D_1 S_1 To be done Representation 2 1 modes -A_1 D_1 S_1 To be done Representation 3 1 modes -B_1 D_3 S_3 To be done Representation 4 1 modes -B_1 D_3 S_3 To be done Representation 5 1 modes -B_2 D_4 S_4 To be done Representation 6 1 modes -B_2 D_4 S_4 To be done Alpha used in Ewald sum = 0.7000 PHONON : 3.51s CPU 3.63s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 3.7 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-03 iter # 2 total cpu time : 3.7 secs av.it.: 8.0 thresh= 4.382E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-02 iter # 3 total cpu time : 3.7 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.131E-06 iter # 4 total cpu time : 3.8 secs av.it.: 8.3 thresh= 1.460E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.547E-08 iter # 5 total cpu time : 3.8 secs av.it.: 8.8 thresh= 1.596E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.831E-11 iter # 6 total cpu time : 3.9 secs av.it.: 8.2 thresh= 9.397E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.323E-11 iter # 7 total cpu time : 3.9 secs av.it.: 7.2 thresh= 7.296E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.042E-11 iter # 8 total cpu time : 4.0 secs av.it.: 7.2 thresh= 6.358E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.969E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 4.0 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.753E-04 iter # 2 total cpu time : 4.0 secs av.it.: 8.0 thresh= 1.937E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.910E-03 iter # 3 total cpu time : 4.1 secs av.it.: 6.7 thresh= 5.395E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.634E-07 iter # 4 total cpu time : 4.1 secs av.it.: 7.8 thresh= 7.506E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.749E-09 iter # 5 total cpu time : 4.2 secs av.it.: 8.8 thresh= 7.582E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.252E-11 iter # 6 total cpu time : 4.2 secs av.it.: 8.3 thresh= 7.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.460E-12 iter # 7 total cpu time : 4.3 secs av.it.: 7.9 thresh= 2.542E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.167E-12 iter # 8 total cpu time : 4.3 secs av.it.: 6.9 thresh= 2.041E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.880E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 4.3 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.767E-06 iter # 2 total cpu time : 4.4 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-06 iter # 3 total cpu time : 4.4 secs av.it.: 8.2 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.849E-10 iter # 4 total cpu time : 4.5 secs av.it.: 8.0 thresh= 1.962E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-11 iter # 5 total cpu time : 4.5 secs av.it.: 8.1 thresh= 3.913E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.682E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 4.6 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 4.6 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-07 iter # 3 total cpu time : 4.6 secs av.it.: 8.3 thresh= 3.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.606E-10 iter # 4 total cpu time : 4.7 secs av.it.: 7.9 thresh= 2.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.113E-11 iter # 5 total cpu time : 4.7 secs av.it.: 7.9 thresh= 4.597E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.781E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 4.8 secs av.it.: 4.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.095E-06 iter # 2 total cpu time : 4.8 secs av.it.: 8.4 thresh= 1.046E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.263E-07 iter # 3 total cpu time : 4.8 secs av.it.: 8.2 thresh= 3.553E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.596E-10 iter # 4 total cpu time : 4.9 secs av.it.: 7.9 thresh= 2.568E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.109E-11 iter # 5 total cpu time : 4.9 secs av.it.: 7.9 thresh= 4.592E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.827E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 5.0 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.767E-06 iter # 2 total cpu time : 5.0 secs av.it.: 8.4 thresh= 2.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-06 iter # 3 total cpu time : 5.1 secs av.it.: 8.1 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.846E-10 iter # 4 total cpu time : 5.1 secs av.it.: 8.0 thresh= 1.961E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-11 iter # 5 total cpu time : 5.1 secs av.it.: 8.2 thresh= 3.913E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.685E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.500000000 0.000000000 2 -0.500000000 0.000000000 0.000000000 3 0.000000000 -0.500000000 0.000000000 4 0.000000000 0.000000000 0.500000000 5 0.000000000 0.000000000 -0.500000000 6 0.500000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.500000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.423044 [THz] = 80.824058 [cm-1] freq ( 2) = 2.423044 [THz] = 80.824058 [cm-1] freq ( 3) = 4.608174 [THz] = 153.712140 [cm-1] freq ( 4) = 10.666598 [THz] = 355.799411 [cm-1] freq ( 5) = 10.666598 [THz] = 355.799411 [cm-1] freq ( 6) = 12.371056 [THz] = 412.654004 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1 - 1) = 80.8 [cm-1] --> B_1 D_3 S_3 freq ( 2 - 2) = 80.8 [cm-1] --> B_2 D_4 S_4 freq ( 3 - 3) = 153.7 [cm-1] --> A_1 D_1 S_1 freq ( 4 - 4) = 355.8 [cm-1] --> B_1 D_3 S_3 freq ( 5 - 5) = 355.8 [cm-1] --> B_2 D_4 S_4 freq ( 6 - 6) = 412.7 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.7500000 -0.2500000 0.7500000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 48 1221 1221 322 Max 121 121 49 1224 1224 323 Sum 241 241 97 2445 2445 645 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 1.0000000 0.0000000 1.0000000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 1.0000000 0.0000000 1.5000000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 1.0000000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 1.0000000 0.0000000 0.5000000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 1.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.5000000 -0.5000000 1.5000000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 20) = ( 0.5000000 -1.0000000 1.0000000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( 0.0000000 -0.5000000 1.0000000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 1.0000000 0.5000000 1.0000000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 1.0000000 -0.5000000 1.5000000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.5000000 0.0000000 1.5000000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 165, 4) NL pseudopotentials 0.02 Mb ( 165, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 165, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.0 total cpu time spent up to now is 0.8 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 1.0000 0.0000 1.0000 ( 302 PWs) bands (ev): -4.8215 -0.4470 2.9274 2.9274 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 1.5000 ( 308 PWs) bands (ev): -4.7851 -0.0517 1.7950 2.1911 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.5000 0.0000 0.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.5000-0.5000 1.0000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.5000-0.5000 0.5000 ( 302 PWs) bands (ev): -5.4217 -0.6402 4.3484 4.3484 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 1.0000 0.0000 0.5000 ( 308 PWs) bands (ev): -4.7851 -0.0517 1.7950 2.1911 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 1.0000-0.5000 1.0000 ( 311 PWs) bands (ev): -6.1429 1.9397 3.7848 3.7848 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 0.0000 ( 311 PWs) bands (ev): -6.1429 1.9397 3.7848 3.7848 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 1.5000 ( 302 PWs) bands (ev): -5.4217 -0.6402 4.3484 4.3484 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 1.0000 ( 311 PWs) bands (ev): -6.1429 1.9397 3.7848 3.7848 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.0000-0.5000 1.0000 ( 308 PWs) bands (ev): -4.7851 -0.0517 1.7950 2.1911 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 0.5000 ( 302 PWs) bands (ev): -5.4217 -0.6402 4.3484 4.3484 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 1.0000 0.5000 1.0000 ( 311 PWs) bands (ev): -6.1429 1.9397 3.7848 3.7848 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000-0.5000 0.0000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 1.0000 0.0000 0.0000 ( 302 PWs) bands (ev): -4.8215 -0.4470 2.9274 2.9274 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 1.0000-0.5000 1.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000 0.0000 1.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000 0.5000 1.0000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.5000-1.0000 0.5000 ( 315 PWs) bands (ev): -5.5286 0.5006 2.1485 4.2664 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 1.0000-1.0000 1.0000 ( 331 PWs) bands (ev): -6.9796 5.1762 5.1762 5.1762 highest occupied level (ev): 5.1762 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.7500000 -0.2500000 0.7500000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 5.33s CPU 5.50s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 5.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-04 iter # 2 total cpu time : 5.6 secs av.it.: 8.7 thresh= 1.044E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.312E-04 iter # 3 total cpu time : 5.7 secs av.it.: 7.8 thresh= 1.521E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.032E-06 iter # 4 total cpu time : 5.8 secs av.it.: 8.4 thresh= 1.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.499E-09 iter # 5 total cpu time : 5.8 secs av.it.: 8.7 thresh= 8.660E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.058E-10 iter # 6 total cpu time : 5.9 secs av.it.: 8.6 thresh= 2.461E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.930E-12 iter # 7 total cpu time : 6.0 secs av.it.: 8.5 thresh= 3.151E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.358E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 6.1 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.251E-05 iter # 2 total cpu time : 6.1 secs av.it.: 8.8 thresh= 5.701E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.423E-05 iter # 3 total cpu time : 6.2 secs av.it.: 7.8 thresh= 8.014E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.648E-07 iter # 4 total cpu time : 6.3 secs av.it.: 8.3 thresh= 5.146E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.874E-09 iter # 5 total cpu time : 6.3 secs av.it.: 8.5 thresh= 6.224E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.752E-10 iter # 6 total cpu time : 6.4 secs av.it.: 8.7 thresh= 1.659E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.657E-11 iter # 7 total cpu time : 6.5 secs av.it.: 8.7 thresh= 4.070E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.010E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 6.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.536E-04 iter # 2 total cpu time : 6.6 secs av.it.: 8.7 thresh= 1.240E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.325E-04 iter # 3 total cpu time : 6.7 secs av.it.: 7.8 thresh= 1.824E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-06 iter # 4 total cpu time : 6.8 secs av.it.: 8.4 thresh= 1.061E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.396E-09 iter # 5 total cpu time : 6.8 secs av.it.: 8.7 thresh= 7.998E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.594E-10 iter # 6 total cpu time : 6.9 secs av.it.: 8.5 thresh= 2.365E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.259E-11 iter # 7 total cpu time : 7.0 secs av.it.: 8.4 thresh= 3.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.879E-13 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 7.0 secs av.it.: 5.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.542E-06 iter # 2 total cpu time : 7.1 secs av.it.: 8.8 thresh= 3.089E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-05 iter # 3 total cpu time : 7.2 secs av.it.: 8.2 thresh= 3.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07 iter # 4 total cpu time : 7.3 secs av.it.: 8.1 thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.968E-09 iter # 5 total cpu time : 7.3 secs av.it.: 8.6 thresh= 5.448E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.109E-10 iter # 6 total cpu time : 7.4 secs av.it.: 8.6 thresh= 1.452E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-11 iter # 7 total cpu time : 7.5 secs av.it.: 8.6 thresh= 3.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.380E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7.5 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.375E-06 iter # 2 total cpu time : 7.6 secs av.it.: 8.4 thresh= 1.172E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-07 iter # 3 total cpu time : 7.7 secs av.it.: 8.2 thresh= 4.457E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.730E-10 iter # 4 total cpu time : 7.7 secs av.it.: 7.8 thresh= 2.594E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.800E-11 iter # 5 total cpu time : 7.8 secs av.it.: 7.5 thresh= 4.243E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.443E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 7.9 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.022E-05 iter # 2 total cpu time : 7.9 secs av.it.: 8.4 thresh= 3.196E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.637E-06 iter # 3 total cpu time : 8.0 secs av.it.: 8.2 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.974E-10 iter # 4 total cpu time : 8.1 secs av.it.: 8.1 thresh= 1.994E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-11 iter # 5 total cpu time : 8.1 secs av.it.: 8.2 thresh= 3.771E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.626E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.750000000 -0.250000000 0.750000000 2 -0.750000000 -0.250000000 -0.750000000 3 0.250000000 -0.750000000 0.750000000 4 -0.750000000 0.250000000 0.750000000 5 0.750000000 0.250000000 -0.750000000 6 0.750000000 0.750000000 -0.250000000 7 -0.750000000 -0.750000000 -0.250000000 8 -0.750000000 0.750000000 0.250000000 9 -0.250000000 0.750000000 0.750000000 10 0.250000000 0.750000000 -0.750000000 11 -0.250000000 -0.750000000 -0.750000000 12 0.750000000 -0.750000000 0.250000000 In addition there is the -q list: 1 -0.750000000 0.250000000 -0.750000000 2 0.750000000 0.250000000 0.750000000 3 -0.250000000 0.750000000 -0.750000000 4 0.750000000 -0.250000000 -0.750000000 5 -0.750000000 -0.250000000 0.750000000 6 -0.750000000 -0.750000000 0.250000000 7 0.750000000 0.750000000 0.250000000 8 0.750000000 -0.750000000 -0.250000000 9 0.250000000 -0.750000000 -0.750000000 10 -0.250000000 -0.750000000 0.750000000 11 0.250000000 0.750000000 0.750000000 12 -0.750000000 0.750000000 -0.250000000 Diagonalizing the dynamical matrix q = ( 0.750000000 -0.250000000 0.750000000 ) ************************************************************************** freq ( 1) = 2.622781 [THz] = 87.486548 [cm-1] freq ( 2) = 3.805833 [THz] = 126.948910 [cm-1] freq ( 3) = 5.904262 [THz] = 196.944980 [cm-1] freq ( 4) = 10.568877 [THz] = 352.539781 [cm-1] freq ( 5) = 10.588432 [THz] = 353.192086 [cm-1] freq ( 6) = 11.477694 [THz] = 382.854649 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 87.5 [cm-1] --> A'' freq ( 2 - 2) = 126.9 [cm-1] --> A' freq ( 3 - 3) = 196.9 [cm-1] --> A' freq ( 4 - 4) = 352.5 [cm-1] --> A'' freq ( 5 - 5) = 353.2 [cm-1] --> A' freq ( 6 - 6) = 382.9 [cm-1] --> A' Calculation of q = 0.5000000 0.0000000 0.5000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 267 Max 121 121 43 1224 1224 270 Sum 241 241 85 2445 2445 537 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 40 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 2) = ( 0.7500000 0.2500000 0.7500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 4) = ( 0.7500000 0.2500000 1.2500000), wk = 0.0000000 k( 5) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 6) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0000000 k( 7) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0000000 k( 11) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.1250000 k( 12) = ( 0.7500000 0.2500000 0.2500000), wk = 0.0000000 k( 13) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 14) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0000000 k( 15) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000 k( 17) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 18) = ( 0.2500000 -0.2500000 1.2500000), wk = 0.0000000 k( 19) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.1250000 k( 20) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 21) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.1250000 k( 22) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0000000 k( 23) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0625000 k( 24) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0000000 k( 25) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0625000 k( 26) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0000000 k( 27) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.1250000 k( 28) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000 k( 29) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.1250000 k( 30) = ( 0.7500000 0.2500000 -0.2500000), wk = 0.0000000 k( 31) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.1250000 k( 32) = ( 0.7500000 -0.2500000 1.2500000), wk = 0.0000000 k( 33) = ( -0.2500000 0.2500000 0.7500000), wk = 0.1250000 k( 34) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0000000 k( 35) = ( -0.2500000 0.7500000 0.2500000), wk = 0.1250000 k( 36) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0000000 k( 37) = ( -0.2500000 -0.7500000 -0.2500000), wk = 0.0625000 k( 38) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 39) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0625000 k( 40) = ( 0.7500000 -0.7500000 0.7500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 162, 4) NL pseudopotentials 0.02 Mb ( 162, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 162, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 1.1 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.7500 0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.7500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500 0.7500 0.7500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500 0.2500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 1.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 1.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500 0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.7500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500-0.7500 0.7500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 highest occupied level (ev): 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.5000000 0.0000000 0.5000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 40 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A' To be done Representation 2 1 modes -A' To be done Representation 3 1 modes -A' To be done Representation 4 1 modes -A' To be done Representation 5 1 modes -A'' To be done Representation 6 1 modes -A'' To be done Alpha used in Ewald sum = 0.7000 PHONON : 8.25s CPU 8.50s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 8.6 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-04 iter # 2 total cpu time : 8.6 secs av.it.: 8.6 thresh= 1.440E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.318E-04 iter # 3 total cpu time : 8.7 secs av.it.: 7.6 thresh= 2.705E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-06 iter # 4 total cpu time : 8.8 secs av.it.: 8.3 thresh= 1.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.270E-09 iter # 5 total cpu time : 8.8 secs av.it.: 8.5 thresh= 7.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.958E-10 iter # 6 total cpu time : 8.9 secs av.it.: 8.6 thresh= 1.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.222E-11 iter # 7 total cpu time : 9.0 secs av.it.: 8.3 thresh= 3.496E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.142E-12 iter # 8 total cpu time : 9.1 secs av.it.: 8.2 thresh= 1.463E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.093E-12 iter # 9 total cpu time : 9.1 secs av.it.: 7.5 thresh= 1.759E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.083E-14 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 9.2 secs av.it.: 5.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.522E-05 iter # 2 total cpu time : 9.2 secs av.it.: 8.7 thresh= 5.022E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.116E-05 iter # 3 total cpu time : 9.3 secs av.it.: 7.7 thresh= 9.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.566E-07 iter # 4 total cpu time : 9.4 secs av.it.: 8.6 thresh= 3.957E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.238E-09 iter # 5 total cpu time : 9.5 secs av.it.: 8.6 thresh= 4.731E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-10 iter # 6 total cpu time : 9.5 secs av.it.: 8.6 thresh= 1.254E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.194E-11 iter # 7 total cpu time : 9.6 secs av.it.: 8.5 thresh= 4.684E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.856E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 9.7 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-04 iter # 2 total cpu time : 9.7 secs av.it.: 8.8 thresh= 1.665E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-03 iter # 3 total cpu time : 9.8 secs av.it.: 7.7 thresh= 3.163E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.087E-06 iter # 4 total cpu time : 9.9 secs av.it.: 8.7 thresh= 1.043E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.429E-09 iter # 5 total cpu time : 9.9 secs av.it.: 8.2 thresh= 8.018E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.269E-10 iter # 6 total cpu time : 10.0 secs av.it.: 8.4 thresh= 2.066E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.116E-12 iter # 7 total cpu time : 10.1 secs av.it.: 8.4 thresh= 3.019E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.325E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 10.1 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.900E-05 iter # 2 total cpu time : 10.2 secs av.it.: 8.5 thresh= 8.307E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.234E-04 iter # 3 total cpu time : 10.3 secs av.it.: 7.6 thresh= 1.495E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.094E-07 iter # 4 total cpu time : 10.3 secs av.it.: 8.2 thresh= 7.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.266E-09 iter # 5 total cpu time : 10.4 secs av.it.: 8.0 thresh= 6.531E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.959E-11 iter # 6 total cpu time : 10.5 secs av.it.: 8.8 thresh= 8.921E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.544E-11 iter # 7 total cpu time : 10.6 secs av.it.: 8.7 thresh= 3.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-13 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 10.6 secs av.it.: 4.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.758E-07 iter # 2 total cpu time : 10.7 secs av.it.: 8.5 thresh= 8.221E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-08 iter # 3 total cpu time : 10.7 secs av.it.: 8.2 thresh= 2.229E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.825E-10 iter # 4 total cpu time : 10.8 secs av.it.: 7.8 thresh= 2.414E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.526E-11 iter # 5 total cpu time : 10.9 secs av.it.: 7.5 thresh= 5.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.201E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 10.9 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.505E-06 iter # 2 total cpu time : 11.0 secs av.it.: 8.4 thresh= 2.550E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.178E-07 iter # 3 total cpu time : 11.1 secs av.it.: 8.1 thresh= 7.860E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-10 iter # 4 total cpu time : 11.1 secs av.it.: 7.9 thresh= 1.916E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-11 iter # 5 total cpu time : 11.2 secs av.it.: 7.9 thresh= 3.425E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.893E-14 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.500000000 0.000000000 0.500000000 2 -0.500000000 0.000000000 -0.500000000 3 0.000000000 -0.500000000 0.500000000 4 -0.500000000 0.000000000 0.500000000 5 0.500000000 0.000000000 -0.500000000 6 0.500000000 0.500000000 0.000000000 7 -0.500000000 -0.500000000 0.000000000 8 -0.500000000 0.500000000 0.000000000 9 0.000000000 0.500000000 0.500000000 10 0.000000000 0.500000000 -0.500000000 11 0.000000000 -0.500000000 -0.500000000 12 0.500000000 -0.500000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.500000000 0.000000000 0.500000000 ) ************************************************************************** freq ( 1) = 2.516922 [THz] = 83.955494 [cm-1] freq ( 2) = 3.828721 [THz] = 127.712388 [cm-1] freq ( 3) = 5.426054 [THz] = 180.993675 [cm-1] freq ( 4) = 10.718970 [THz] = 357.546346 [cm-1] freq ( 5) = 10.737516 [THz] = 358.164985 [cm-1] freq ( 6) = 11.302619 [THz] = 377.014802 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1 - 1) = 84.0 [cm-1] --> A'' freq ( 2 - 2) = 127.7 [cm-1] --> A' freq ( 3 - 3) = 181.0 [cm-1] --> A' freq ( 4 - 4) = 357.5 [cm-1] --> A' freq ( 5 - 5) = 358.2 [cm-1] --> A'' freq ( 6 - 6) = 377.0 [cm-1] --> A' Calculation of q = 0.0000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 6 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 1.0000000 k( 4) = ( 0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.5000000 k( 6) = ( -0.2500000 -1.7500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 172, 4) NL pseudopotentials 0.02 Mb ( 172, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 172, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.7 total cpu time spent up to now is 1.2 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-1.7500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 highest occupied level (ev): 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 -1.0000000 0.0000000 ) 9 Sym.Ops. (with q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 6 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, D_2d (-42m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes -A_1 X_1 W_1 To be done Representation 2 1 modes -B_2 X_3 W_2 To be done Representation 3 2 modes -E X_5 W_3 To be done Representation 4 2 modes -E X_5 W_3 To be done Alpha used in Ewald sum = 0.7000 PHONON : 11.02s CPU 11.37s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11.4 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.533E-04 iter # 2 total cpu time : 11.4 secs av.it.: 8.7 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-04 iter # 3 total cpu time : 11.4 secs av.it.: 8.0 thresh= 1.573E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.961E-09 iter # 4 total cpu time : 11.4 secs av.it.: 8.7 thresh= 5.441E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.223E-10 iter # 5 total cpu time : 11.5 secs av.it.: 8.3 thresh= 1.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.491E-12 iter # 6 total cpu time : 11.5 secs av.it.: 8.3 thresh= 2.548E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.615E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 11.5 secs av.it.: 5.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.352E-05 iter # 2 total cpu time : 11.5 secs av.it.: 8.7 thresh= 3.677E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.584E-06 iter # 3 total cpu time : 11.5 secs av.it.: 8.0 thresh= 2.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.774E-08 iter # 4 total cpu time : 11.6 secs av.it.: 8.3 thresh= 1.332E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.756E-10 iter # 5 total cpu time : 11.6 secs av.it.: 8.0 thresh= 1.325E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.643E-13 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 11.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.671E-06 iter # 2 total cpu time : 11.7 secs av.it.: 9.5 thresh= 1.916E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.375E-07 iter # 3 total cpu time : 11.7 secs av.it.: 9.3 thresh= 9.151E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.063E-10 iter # 4 total cpu time : 11.7 secs av.it.: 9.3 thresh= 1.031E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-12 iter # 5 total cpu time : 11.8 secs av.it.: 9.2 thresh= 1.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 11.8 secs av.it.: 5.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.816E-07 iter # 2 total cpu time : 11.8 secs av.it.: 9.5 thresh= 7.626E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-07 iter # 3 total cpu time : 11.9 secs av.it.: 9.3 thresh= 3.555E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.815E-10 iter # 4 total cpu time : 11.9 secs av.it.: 9.2 thresh= 1.347E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-12 iter # 5 total cpu time : 11.9 secs av.it.: 9.3 thresh= 1.322E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.369E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 0.000000000 0.000000000 -1.000000000 3 -1.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 2.846372 [THz] = 94.944740 [cm-1] freq ( 2) = 2.846372 [THz] = 94.944740 [cm-1] freq ( 3) = 6.566242 [THz] = 219.026261 [cm-1] freq ( 4) = 10.442886 [THz] = 348.337183 [cm-1] freq ( 5) = 10.442886 [THz] = 348.337183 [cm-1] freq ( 6) = 12.210115 [THz] = 407.285601 [cm-1] ************************************************************************** Mode symmetry, D_2d (-42m) point group: freq ( 1 - 2) = 94.9 [cm-1] --> E X_5 W_3 freq ( 3 - 3) = 219.0 [cm-1] --> A_1 X_1 W_1 freq ( 4 - 5) = 348.3 [cm-1] --> E X_5 W_3 freq ( 6 - 6) = 407.3 [cm-1] --> B_2 X_3 W_2 Calculation of q = -0.5000000 -1.0000000 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 45 1221 1221 304 Max 121 121 46 1224 1224 305 Sum 241 241 91 2445 2445 609 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 16 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( -0.2500000 -0.7500000 0.2500000), wk = 0.0000000 k( 3) = ( 0.2500000 0.2500000 0.7500000), wk = 0.2500000 k( 4) = ( -0.2500000 -0.7500000 0.7500000), wk = 0.0000000 k( 5) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.2500000 k( 6) = ( -0.7500000 -1.2500000 -0.2500000), wk = 0.0000000 k( 7) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 8) = ( -1.2500000 -1.2500000 0.2500000), wk = 0.0000000 k( 9) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.2500000 k( 10) = ( -0.7500000 -1.2500000 0.7500000), wk = 0.0000000 k( 11) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.2500000 k( 12) = ( -0.7500000 -1.2500000 -0.7500000), wk = 0.0000000 k( 13) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.2500000 k( 14) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000 k( 15) = ( 0.7500000 -0.2500000 0.2500000), wk = 0.2500000 k( 16) = ( 0.2500000 -1.2500000 0.2500000), wk = 0.0000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 182, 4) NL pseudopotentials 0.02 Mb ( 182, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 182, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) The potential is recalculated from file : /home/espresso/SVN/espresso/tempdir/_ph0/alas.save/charge-density.dat Starting wfc are 8 atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 11.8 total cpu time spent up to now is 1.4 secs End of band structure calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500-0.7500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500-0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.7500-1.2500-0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-1.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.7500-1.2500 0.7500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k =-0.2500-0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.7500-1.2500-0.7500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.2500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k =-0.2500-0.7500-0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.7500-0.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 k = 0.2500-1.2500 0.2500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 highest occupied level (ev): 4.6971 Writing output data file alas.save bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 16.0000 Ry charge density cut-off = 64.0000 Ry convergence threshold = 1.0E-12 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 As 74.9200 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( -0.5000000 -1.0000000 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 178.7306 ( 1224 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 16 PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 Mode symmetry, S_4 (-4) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A W_1 To be done Representation 2 1 modes -B W_3 To be done Representation 3 1 modes -B W_3 To be done Representation 4 1 modes -E W_4 To be done Representation 5 1 modes -E W_4 To be done Representation 6 1 modes -E* W_2 To be done Alpha used in Ewald sum = 0.7000 PHONON : 11.77s CPU 12.15s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 12.2 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.987E-05 iter # 2 total cpu time : 12.2 secs av.it.: 9.1 thresh= 8.359E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.443E-05 iter # 3 total cpu time : 12.2 secs av.it.: 8.2 thresh= 8.627E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.795E-10 iter # 4 total cpu time : 12.3 secs av.it.: 9.0 thresh= 2.792E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.963E-11 iter # 5 total cpu time : 12.3 secs av.it.: 8.2 thresh= 8.923E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.745E-13 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 12.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-05 iter # 2 total cpu time : 12.4 secs av.it.: 9.0 thresh= 7.075E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-05 iter # 3 total cpu time : 12.4 secs av.it.: 8.2 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.212E-10 iter # 4 total cpu time : 12.4 secs av.it.: 8.5 thresh= 2.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.863E-11 iter # 5 total cpu time : 12.5 secs av.it.: 8.2 thresh= 6.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.374E-14 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 12.5 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.896E-06 iter # 2 total cpu time : 12.5 secs av.it.: 9.0 thresh= 2.428E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.655E-06 iter # 3 total cpu time : 12.5 secs av.it.: 8.2 thresh= 1.912E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.507E-10 iter # 4 total cpu time : 12.6 secs av.it.: 8.0 thresh= 2.917E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.625E-11 iter # 5 total cpu time : 12.6 secs av.it.: 8.0 thresh= 7.500E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.016E-14 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 12.6 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.733E-06 iter # 2 total cpu time : 12.7 secs av.it.: 9.2 thresh= 2.781E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.397E-06 iter # 3 total cpu time : 12.7 secs av.it.: 8.2 thresh= 1.843E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.836E-10 iter # 4 total cpu time : 12.7 secs av.it.: 8.2 thresh= 3.136E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.625E-11 iter # 5 total cpu time : 12.8 secs av.it.: 8.2 thresh= 4.032E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.447E-14 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 12.8 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.824E-05 iter # 2 total cpu time : 12.8 secs av.it.: 9.2 thresh= 5.314E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-05 iter # 3 total cpu time : 12.9 secs av.it.: 8.2 thresh= 3.676E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.554E-09 iter # 4 total cpu time : 12.9 secs av.it.: 8.8 thresh= 3.942E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.699E-11 iter # 5 total cpu time : 12.9 secs av.it.: 8.8 thresh= 7.549E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.169E-13 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 12.9 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.943E-06 iter # 2 total cpu time : 13.0 secs av.it.: 8.8 thresh= 2.991E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.127E-06 iter # 3 total cpu time : 13.0 secs av.it.: 8.2 thresh= 2.475E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.921E-09 iter # 4 total cpu time : 13.0 secs av.it.: 8.2 thresh= 8.319E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.032E-11 iter # 5 total cpu time : 13.1 secs av.it.: 8.0 thresh= 8.962E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-13 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 -0.500000000 -1.000000000 0.000000000 2 0.000000000 1.000000000 -0.500000000 3 0.000000000 1.000000000 0.500000000 4 0.500000000 1.000000000 0.000000000 5 0.000000000 -0.500000000 -1.000000000 6 0.000000000 0.500000000 -1.000000000 Diagonalizing the dynamical matrix q = ( -0.500000000 -1.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 3.748145 [THz] = 125.024645 [cm-1] freq ( 2) = 4.018097 [THz] = 134.029287 [cm-1] freq ( 3) = 5.967152 [THz] = 199.042762 [cm-1] freq ( 4) = 10.537107 [THz] = 351.480053 [cm-1] freq ( 5) = 10.644131 [THz] = 355.049976 [cm-1] freq ( 6) = 10.758700 [THz] = 358.871607 [cm-1] ************************************************************************** Mode symmetry, S_4 (-4) point group: freq ( 1 - 1) = 125.0 [cm-1] --> B W_3 freq ( 2 - 2) = 134.0 [cm-1] --> E W_4 freq ( 3 - 3) = 199.0 [cm-1] --> A W_1 freq ( 4 - 4) = 351.5 [cm-1] --> B W_3 freq ( 5 - 5) = 355.0 [cm-1] --> E* W_2 freq ( 6 - 6) = 358.9 [cm-1] --> E W_4 init_run : 0.18s CPU 0.18s WALL ( 7 calls) electrons : 0.76s CPU 0.77s WALL ( 7 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) potinit : 0.01s CPU 0.01s WALL ( 7 calls) Called by electrons: c_bands : 0.76s CPU 0.77s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 1758 calls) cegterg : 0.64s CPU 0.65s WALL ( 80 calls) Called by *egterg: h_psi : 0.57s CPU 0.57s WALL ( 1067 calls) g_psi : 0.01s CPU 0.01s WALL ( 907 calls) cdiaghg : 0.09s CPU 0.08s WALL ( 987 calls) Called by h_psi: add_vuspsi : 0.20s CPU 0.19s WALL ( 15537 calls) General routines calbec : 0.45s CPU 0.46s WALL ( 31404 calls) fft : 0.07s CPU 0.07s WALL ( 887 calls) ffts : 0.03s CPU 0.04s WALL ( 480 calls) fftw : 7.47s CPU 7.50s WALL ( 134604 calls) davcio : 0.01s CPU 0.11s WALL ( 8868 calls) Parallel routines fft_scatter : 1.84s CPU 1.62s WALL ( 135971 calls) PHONON : 12.66s CPU 13.07s WALL INITIALIZATION: phq_setup : 0.03s CPU 0.04s WALL ( 8 calls) phq_init : 0.22s CPU 0.22s WALL ( 8 calls) phq_init : 0.22s CPU 0.22s WALL ( 8 calls) init_vloc : 0.01s CPU 0.01s WALL ( 8 calls) init_us_1 : 0.09s CPU 0.08s WALL ( 8 calls) DYNAMICAL MATRIX: dynmat0 : 0.04s CPU 0.04s WALL ( 8 calls) phqscf : 10.53s CPU 10.90s WALL ( 8 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 8 calls) phqscf : 10.53s CPU 10.90s WALL ( 8 calls) solve_linter : 10.40s CPU 10.76s WALL ( 38 calls) drhodv : 0.05s CPU 0.06s WALL ( 38 calls) dynmat0 : 0.04s CPU 0.04s WALL ( 8 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 8 calls) d2ionq : 0.01s CPU 0.01s WALL ( 8 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 8 calls) phqscf : 10.53s CPU 10.90s WALL ( 8 calls) solve_linter : 10.40s CPU 10.76s WALL ( 38 calls) solve_linter : 10.40s CPU 10.76s WALL ( 38 calls) dvqpsi_us : 0.16s CPU 0.16s WALL ( 252 calls) ortho : 0.02s CPU 0.03s WALL ( 1499 calls) cgsolve : 7.72s CPU 7.90s WALL ( 1499 calls) incdrhoscf : 0.80s CPU 0.83s WALL ( 1496 calls) vpsifft : 0.64s CPU 0.64s WALL ( 1235 calls) dv_of_drho : 0.07s CPU 0.08s WALL ( 285 calls) mix_pot : 0.07s CPU 0.13s WALL ( 228 calls) psymdvscf : 0.65s CPU 0.65s WALL ( 223 calls) dvqpsi_us : 0.16s CPU 0.16s WALL ( 252 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 252 calls) cgsolve : 7.72s CPU 7.90s WALL ( 1499 calls) ch_psi : 7.47s CPU 7.64s WALL ( 14470 calls) ch_psi : 7.47s CPU 7.64s WALL ( 14470 calls) h_psiq : 6.94s CPU 7.08s WALL ( 14470 calls) last : 0.49s CPU 0.52s WALL ( 14470 calls) h_psiq : 6.94s CPU 7.08s WALL ( 14470 calls) firstfft : 2.95s CPU 2.99s WALL ( 51134 calls) secondfft : 3.01s CPU 3.06s WALL ( 51134 calls) add_vuspsi : 0.20s CPU 0.19s WALL ( 15537 calls) incdrhoscf : 0.80s CPU 0.83s WALL ( 1496 calls) General routines calbec : 0.45s CPU 0.46s WALL ( 31404 calls) fft : 0.07s CPU 0.07s WALL ( 887 calls) ffts : 0.03s CPU 0.04s WALL ( 480 calls) fftw : 7.47s CPU 7.50s WALL ( 134604 calls) davcio : 0.01s CPU 0.11s WALL ( 8868 calls) write_rec : 0.31s CPU 0.35s WALL ( 266 calls) PHONON : 12.66s CPU 13.07s WALL This run was terminated on: 16:23:41 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example02/reference/q2r.out0000644000175000017500000001067712341332531017155 0ustar mbamba Program Q2R v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 16:23:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 reading grid info from file alas.dyn0 reading force constants from file alas.dyn1 macroscopic fields = T 13.74327 0.00000 0.00000 0.00000 13.74327 0.00000 0.00000 -0.00000 13.74327 na= 1 1.88278 0.00000 0.00000 -0.00000 1.88278 -0.00000 0.00000 -0.00000 1.88278 na= 2 -3.23366 -0.00000 -0.00000 0.00000 -3.23366 -0.00000 -0.00000 -0.00000 -3.23366 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn2 nqs= 8 q= -0.25000000 0.25000000 -0.25000000 q= 0.25000000 -0.25000000 0.25000000 q= 0.25000000 -0.25000000 -0.25000000 q= -0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 0.25000000 q= 0.25000000 0.25000000 -0.25000000 q= 0.25000000 0.25000000 0.25000000 q= -0.25000000 -0.25000000 -0.25000000 reading force constants from file alas.dyn3 nqs= 4 q= 0.50000000 -0.50000000 0.50000000 q= -0.50000000 0.50000000 0.50000000 q= 0.50000000 0.50000000 -0.50000000 q= -0.50000000 -0.50000000 -0.50000000 reading force constants from file alas.dyn4 nqs= 6 q= 0.00000000 0.50000000 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= 0.00000000 -0.50000000 0.00000000 q= 0.00000000 0.00000000 0.50000000 q= 0.00000000 0.00000000 -0.50000000 q= 0.50000000 0.00000000 0.00000000 reading force constants from file alas.dyn5 nqs= 24 q= 0.75000000 -0.25000000 0.75000000 q= -0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 0.75000000 q= 0.25000000 -0.75000000 0.75000000 q= -0.25000000 0.75000000 -0.75000000 q= -0.75000000 0.25000000 0.75000000 q= 0.75000000 -0.25000000 -0.75000000 q= 0.75000000 0.25000000 -0.75000000 q= -0.75000000 -0.25000000 0.75000000 q= 0.75000000 0.75000000 -0.25000000 q= -0.75000000 -0.75000000 0.25000000 q= -0.75000000 -0.75000000 -0.25000000 q= 0.75000000 0.75000000 0.25000000 q= -0.75000000 0.75000000 0.25000000 q= 0.75000000 -0.75000000 -0.25000000 q= -0.25000000 0.75000000 0.75000000 q= 0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 -0.75000000 q= -0.25000000 -0.75000000 0.75000000 q= -0.25000000 -0.75000000 -0.75000000 q= 0.25000000 0.75000000 0.75000000 q= 0.75000000 -0.75000000 0.25000000 q= -0.75000000 0.75000000 -0.25000000 reading force constants from file alas.dyn6 nqs= 12 q= 0.50000000 0.00000000 0.50000000 q= -0.50000000 0.00000000 -0.50000000 q= 0.00000000 -0.50000000 0.50000000 q= -0.50000000 0.00000000 0.50000000 q= 0.50000000 0.00000000 -0.50000000 q= 0.50000000 0.50000000 0.00000000 q= -0.50000000 -0.50000000 0.00000000 q= -0.50000000 0.50000000 0.00000000 q= 0.00000000 0.50000000 0.50000000 q= 0.00000000 0.50000000 -0.50000000 q= 0.00000000 -0.50000000 -0.50000000 q= 0.50000000 -0.50000000 0.00000000 reading force constants from file alas.dyn7 nqs= 3 q= 0.00000000 -1.00000000 0.00000000 q= 0.00000000 0.00000000 -1.00000000 q= -1.00000000 0.00000000 0.00000000 reading force constants from file alas.dyn8 nqs= 6 q= -0.50000000 -1.00000000 0.00000000 q= 0.00000000 1.00000000 -0.50000000 q= 0.00000000 1.00000000 0.50000000 q= 0.50000000 1.00000000 0.00000000 q= 0.00000000 -0.50000000 -1.00000000 q= 0.00000000 0.50000000 -1.00000000 q-space grid ok, #points = 64 fft-check success (sum of imaginary terms < 10^-12) Q2R : 0.01s CPU 0.01s WALL This run was terminated on: 16:23:43 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example02/reference/alas.freq0000644000175000017500000004010312341332531017502 0ustar mbamba &plot nbnd= 6, nks= 161 / 0.000000 0.000000 0.000000 -0.0000 -0.0000 0.0000 375.5197 375.5197 410.5594 0.000000 0.025000 0.000000 4.8342 4.8342 8.8175 375.4670 375.4670 410.5863 0.000000 0.050000 0.000000 9.6563 9.6563 17.6134 375.3084 375.3084 410.6659 0.000000 0.075000 0.000000 14.4539 14.4539 26.3633 375.0426 375.0426 410.7948 0.000000 0.100000 0.000000 19.2150 19.2150 35.0459 374.6675 374.6675 410.9675 0.000000 0.125000 0.000000 23.9273 23.9273 43.6408 374.1805 374.1805 411.1768 0.000000 0.150000 0.000000 28.5788 28.5788 52.1293 373.5794 373.5794 411.4140 0.000000 0.175000 0.000000 33.1574 33.1574 60.4945 372.8623 372.8623 411.6692 0.000000 0.200000 0.000000 37.6509 37.6509 68.7215 372.0283 372.0283 411.9317 0.000000 0.225000 0.000000 42.0473 42.0473 76.7974 371.0785 371.0785 412.1909 0.000000 0.250000 0.000000 46.3344 46.3344 84.7112 370.0158 370.0158 412.4361 0.000000 0.275000 0.000000 50.4998 50.4998 92.4538 368.8456 368.8456 412.6575 0.000000 0.300000 0.000000 54.5320 54.5320 100.0178 367.5764 367.5764 412.8462 0.000000 0.325000 0.000000 58.4186 58.4186 107.3974 366.2193 366.2193 412.9948 0.000000 0.350000 0.000000 62.1477 62.1477 114.5878 364.7888 364.7888 413.0974 0.000000 0.375000 0.000000 65.7075 65.7075 121.5852 363.3020 363.3020 413.1497 0.000000 0.400000 0.000000 69.0867 69.0867 128.3865 361.7786 361.7786 413.1496 0.000000 0.425000 0.000000 72.2744 72.2744 134.9891 360.2404 360.2404 413.0962 0.000000 0.450000 0.000000 75.2604 75.2604 141.3901 358.7105 358.7105 412.9906 0.000000 0.475000 0.000000 78.0356 78.0356 147.5871 357.2128 357.2128 412.8354 0.000000 0.500000 0.000000 80.5920 80.5920 153.5770 355.7709 355.7709 412.6341 0.000000 0.525000 0.000000 82.9237 82.9237 159.3561 354.4072 354.4072 412.3914 0.000000 0.550000 0.000000 85.0264 85.0264 164.9204 353.1422 353.1422 412.1127 0.000000 0.575000 0.000000 86.8985 86.8985 170.2649 351.9933 351.9933 411.8039 0.000000 0.600000 0.000000 88.5413 88.5413 175.3836 350.9744 350.9744 411.4710 0.000000 0.625000 0.000000 89.9592 89.9592 180.2699 350.0950 350.0950 411.1201 0.000000 0.650000 0.000000 91.1598 91.1598 184.9160 349.3599 349.3599 410.7572 0.000000 0.675000 0.000000 92.1542 92.1542 189.3134 348.7692 348.7692 410.3882 0.000000 0.700000 0.000000 92.9567 92.9567 193.4525 348.3179 348.3179 410.0187 0.000000 0.725000 0.000000 93.5844 93.5844 197.3229 347.9971 347.9971 409.6540 0.000000 0.750000 0.000000 94.0565 94.0565 200.9137 347.7936 347.7936 409.2991 0.000000 0.775000 0.000000 94.3943 94.3943 204.2130 347.6914 347.6914 408.9591 0.000000 0.800000 0.000000 94.6198 94.6198 207.2089 347.6721 347.6721 408.6386 0.000000 0.825000 0.000000 94.7552 94.7552 209.8892 347.7163 347.7163 408.3422 0.000000 0.850000 0.000000 94.8221 94.8221 212.2419 347.8040 347.8040 408.0744 0.000000 0.875000 0.000000 94.8407 94.8407 214.2554 347.9160 347.9160 407.8394 0.000000 0.900000 0.000000 94.8292 94.8292 215.9192 348.0346 348.0346 407.6410 0.000000 0.925000 0.000000 94.8033 94.8033 217.2239 348.1442 348.1442 407.4828 0.000000 0.950000 0.000000 94.7755 94.7755 218.1617 348.2319 348.2319 407.3675 0.000000 0.975000 0.000000 94.7551 94.7551 218.7267 348.2885 348.2885 407.2975 0.000000 1.000000 0.000000 94.7477 94.7477 218.9155 348.3080 348.3080 407.2740 0.025000 1.000000 0.000000 94.9022 94.9891 218.8189 348.2829 348.3305 407.0686 0.050000 1.000000 0.000000 95.3637 95.7067 218.5303 348.2092 348.3975 406.4550 0.075000 1.000000 0.000000 96.1253 96.8806 218.0534 348.0917 348.5064 405.4406 0.100000 1.000000 0.000000 97.1755 98.4789 217.3944 347.9381 348.6534 404.0380 0.125000 1.000000 0.000000 98.4981 100.4594 216.5617 347.7594 348.8335 402.2649 0.150000 1.000000 0.000000 100.0722 102.7715 215.5664 347.5694 349.0407 400.1441 0.175000 1.000000 0.000000 101.8717 105.3582 214.4224 347.3851 349.2684 397.7038 0.200000 1.000000 0.000000 103.8657 108.1574 213.1462 347.2262 349.5096 394.9774 0.225000 1.000000 0.000000 106.0178 111.1034 211.7576 347.1152 349.7575 392.0035 0.250000 1.000000 0.000000 108.2866 114.1283 210.2800 347.0768 350.0053 388.8258 0.275000 1.000000 0.000000 110.6250 117.1622 208.7408 347.1376 350.2470 385.4922 0.300000 1.000000 0.000000 112.9805 120.1345 207.1724 347.3259 350.4768 382.0549 0.325000 1.000000 0.000000 115.2950 122.9747 205.6122 347.6702 350.6900 378.5690 0.350000 1.000000 0.000000 117.5056 125.6131 204.1032 348.1988 350.8823 375.0917 0.375000 1.000000 0.000000 119.5452 127.9826 202.6937 348.9377 351.0503 371.6813 0.400000 1.000000 0.000000 121.3441 130.0205 201.4359 349.9080 351.1912 368.3969 0.425000 1.000000 0.000000 122.8339 131.6705 200.3834 351.1204 351.3028 365.3002 0.450000 1.000000 0.000000 123.9514 132.8855 199.5874 351.3837 352.5589 362.4684 0.475000 1.000000 0.000000 124.6449 133.6295 199.0904 351.4326 354.1046 360.0673 0.500000 1.000000 0.000000 124.8800 133.8801 198.9214 351.4490 355.0366 358.8468 0.525000 1.000000 0.000000 124.6449 133.6295 199.0904 351.4326 354.1046 360.0673 0.550000 1.000000 0.000000 123.9514 132.8855 199.5874 351.3837 352.5589 362.4684 0.575000 1.000000 0.000000 122.8339 131.6705 200.3834 351.1204 351.3028 365.3002 0.600000 1.000000 0.000000 121.3441 130.0205 201.4359 349.9080 351.1912 368.3969 0.625000 1.000000 0.000000 119.5452 127.9826 202.6937 348.9377 351.0503 371.6813 0.650000 1.000000 0.000000 117.5056 125.6131 204.1032 348.1988 350.8823 375.0917 0.675000 1.000000 0.000000 115.2950 122.9747 205.6122 347.6702 350.6900 378.5690 0.700000 1.000000 0.000000 112.9805 120.1345 207.1724 347.3259 350.4768 382.0549 0.725000 1.000000 0.000000 110.6250 117.1622 208.7408 347.1376 350.2470 385.4922 0.750000 1.000000 0.000000 108.2866 114.1283 210.2800 347.0768 350.0053 388.8258 0.775000 1.000000 0.000000 106.0178 111.1034 211.7576 347.1152 349.7575 392.0035 0.800000 1.000000 0.000000 103.8657 108.1574 213.1462 347.2262 349.5096 394.9774 0.825000 1.000000 0.000000 101.8717 105.3582 214.4224 347.3851 349.2684 397.7038 0.850000 1.000000 0.000000 100.0722 102.7715 215.5664 347.5694 349.0407 400.1441 0.875000 1.000000 0.000000 98.4981 100.4594 216.5617 347.7594 348.8335 402.2649 0.900000 1.000000 0.000000 97.1755 98.4789 217.3944 347.9381 348.6534 404.0380 0.925000 1.000000 0.000000 96.1253 96.8806 218.0534 348.0917 348.5064 405.4406 0.950000 1.000000 0.000000 95.3637 95.7067 218.5303 348.2092 348.3975 406.4550 0.975000 1.000000 0.000000 94.9022 94.9891 218.8189 348.2829 348.3305 407.0686 1.000000 1.000000 0.000000 94.7477 94.7477 218.9155 348.3080 348.3080 407.2740 0.975000 0.975000 0.000000 94.7636 95.5188 218.7227 348.2884 348.3222 406.8646 0.950000 0.950000 0.000000 94.8093 97.7577 218.1519 348.2259 348.3658 405.6581 0.925000 0.925000 0.000000 94.8791 101.2581 217.2255 348.1099 348.4410 403.7184 0.900000 0.900000 0.000000 94.9636 105.7238 215.9798 347.9250 348.5517 401.1490 0.875000 0.875000 0.000000 95.0504 110.8156 214.4640 347.6534 348.7024 398.0891 0.850000 0.850000 0.000000 95.1243 116.1892 212.7391 347.2800 348.8985 394.7062 0.825000 0.825000 0.000000 95.1683 121.5178 210.8747 346.7974 349.1454 391.1860 0.800000 0.800000 0.000000 95.1636 126.5067 208.9455 346.2138 349.4486 387.7181 0.775000 0.775000 0.000000 95.0901 130.9026 207.0236 345.5611 349.8126 384.4784 0.750000 0.750000 0.000000 94.9269 134.5062 205.1667 344.9023 350.2412 381.6109 0.725000 0.725000 0.000000 94.6525 137.1862 203.4020 344.3331 350.7372 379.2131 0.700000 0.700000 0.000000 94.2446 138.8920 201.7131 343.9741 351.3021 377.3300 0.675000 0.675000 0.000000 93.6814 139.6543 200.0355 343.9537 351.9363 375.9600 0.650000 0.650000 0.000000 92.9408 139.5693 198.2684 344.3864 352.6392 375.0675 0.625000 0.625000 0.000000 92.0021 138.7676 196.2988 345.3528 353.4088 374.5981 0.600000 0.600000 0.000000 90.8454 137.3806 194.0255 346.8879 354.2426 374.4917 0.575000 0.575000 0.000000 89.4530 135.5149 191.3753 348.9744 355.1370 374.6949 0.550000 0.550000 0.000000 87.8100 133.2402 188.3064 351.5402 356.0876 375.1726 0.525000 0.525000 0.000000 85.9044 130.5891 184.8041 354.4547 357.0897 375.9227 0.500000 0.500000 0.000000 83.7282 127.5638 180.8709 357.5230 358.1377 376.9926 0.475000 0.475000 0.000000 81.2775 124.1476 176.5170 359.2255 360.4870 378.4884 0.450000 0.450000 0.000000 78.5528 120.3155 171.7522 360.3465 363.0664 380.5429 0.425000 0.425000 0.000000 75.5590 116.0437 166.5797 361.4936 365.0637 383.2171 0.400000 0.400000 0.000000 72.3053 111.3169 160.9927 362.6591 366.4607 386.4103 0.375000 0.375000 0.000000 68.8046 106.1323 154.9733 363.8345 367.3842 389.8970 0.350000 0.350000 0.000000 65.0733 100.5016 148.4934 365.0109 368.0004 393.4347 0.325000 0.325000 0.000000 61.1307 94.4510 141.5173 366.1787 368.4529 396.8257 0.300000 0.300000 0.000000 56.9981 88.0200 134.0055 367.3274 368.8491 399.9285 0.275000 0.275000 0.000000 52.6980 81.2589 125.9197 368.4461 369.2644 402.6513 0.250000 0.250000 0.000000 48.2533 74.2254 117.2273 369.5234 369.7461 404.9440 0.225000 0.225000 0.000000 43.6869 66.9813 107.9060 370.3175 370.5474 406.7913 0.200000 0.200000 0.000000 39.0202 59.5884 97.9475 370.9800 371.5059 408.2069 0.175000 0.175000 0.000000 34.2735 52.1050 87.3602 371.7162 372.3869 409.2277 0.150000 0.150000 0.000000 29.4645 44.5813 76.1705 372.4939 373.1787 409.9083 0.125000 0.125000 0.000000 24.6088 37.0582 64.4230 373.2702 373.8702 410.3150 0.100000 0.100000 0.000000 19.7193 29.5639 52.1799 373.9967 374.4512 410.5190 0.075000 0.075000 0.000000 14.8064 22.1137 39.5193 374.6244 374.9130 410.5901 0.050000 0.050000 0.000000 9.8780 14.7101 26.5328 375.1090 375.2482 410.5907 0.025000 0.025000 0.000000 4.9397 7.3445 13.3227 375.4150 375.4515 410.5699 0.000000 0.000000 0.000000 -0.0000 0.0000 0.0000 375.5197 375.5197 410.5594 0.012500 0.012500 0.012500 3.4563 3.4563 8.5473 375.4895 375.4895 410.5583 0.025000 0.025000 0.025000 6.9049 6.9049 17.0767 375.3991 375.3991 410.5545 0.037500 0.037500 0.037500 10.3419 10.3419 25.5722 375.2493 375.2493 410.5462 0.050000 0.050000 0.050000 13.7586 13.7586 34.0161 375.0414 375.0414 410.5306 0.062500 0.062500 0.062500 17.1480 17.1480 42.3919 374.7770 374.7770 410.5039 0.075000 0.075000 0.075000 20.5024 20.5024 50.6836 374.4587 374.4587 410.4612 0.087500 0.087500 0.087500 23.8138 23.8138 58.8761 374.0892 374.0892 410.3971 0.100000 0.100000 0.100000 27.0736 27.0736 66.9548 373.6722 373.6722 410.3053 0.112500 0.112500 0.112500 30.2727 30.2727 74.9062 373.2118 373.2118 410.1795 0.125000 0.125000 0.125000 33.4015 33.4015 82.7178 372.7129 372.7129 410.0127 0.137500 0.137500 0.137500 36.4498 36.4498 90.3781 372.1809 372.1809 409.7982 0.150000 0.150000 0.150000 39.4072 39.4072 97.8766 371.6220 371.6220 409.5291 0.162500 0.162500 0.162500 42.2628 42.2628 105.2042 371.0429 371.0429 409.1992 0.175000 0.175000 0.175000 45.0057 45.0057 112.3525 370.4505 370.4505 408.8025 0.187500 0.187500 0.187500 47.6251 47.6251 119.3147 369.8526 369.8526 408.3340 0.200000 0.200000 0.200000 50.1104 50.1104 126.0845 369.2569 369.2569 407.7892 0.212500 0.212500 0.212500 52.4512 52.4512 132.6567 368.6713 368.6713 407.1651 0.225000 0.225000 0.225000 54.6382 54.6382 139.0270 368.1035 368.1035 406.4594 0.237500 0.237500 0.237500 56.6628 56.6628 145.1914 367.5611 367.5611 405.6713 0.250000 0.250000 0.250000 58.5179 58.5179 151.1465 367.0510 367.0510 404.8016 0.262500 0.262500 0.262500 60.1978 60.1978 156.8890 366.5796 366.5796 403.8523 0.275000 0.275000 0.275000 61.6986 61.6986 162.4157 366.1523 366.1523 402.8272 0.287500 0.287500 0.287500 63.0187 63.0187 167.7229 365.7731 365.7731 401.7320 0.300000 0.300000 0.300000 64.1587 64.1587 172.8065 365.4453 365.4453 400.5738 0.312500 0.312500 0.312500 65.1216 65.1216 177.6618 365.1703 365.1703 399.3618 0.325000 0.325000 0.325000 65.9131 65.9131 182.2828 364.9483 364.9483 398.1069 0.337500 0.337500 0.337500 66.5417 66.5417 186.6628 364.7780 364.7780 396.8218 0.350000 0.350000 0.350000 67.0183 67.0183 190.7934 364.6567 364.6567 395.5210 0.362500 0.362500 0.362500 67.3563 67.3563 194.6652 364.5803 364.5803 394.2207 0.375000 0.375000 0.375000 67.5716 67.5716 198.2674 364.5437 364.5437 392.9385 0.387500 0.387500 0.387500 67.6817 67.6817 201.5877 364.5408 364.5408 391.6931 0.400000 0.400000 0.400000 67.7057 67.7057 204.6130 364.5648 364.5648 390.5045 0.412500 0.412500 0.412500 67.6636 67.6636 207.3293 364.6084 364.6084 389.3926 0.425000 0.425000 0.425000 67.5756 67.5756 209.7220 364.6645 364.6645 388.3778 0.437500 0.437500 0.437500 67.4612 67.4612 211.7768 364.7260 364.7260 387.4797 0.450000 0.450000 0.450000 67.3390 67.3390 213.4800 364.7863 364.7863 386.7163 0.462500 0.462500 0.462500 67.2253 67.2253 214.8192 364.8397 364.8397 386.1041 0.475000 0.475000 0.475000 67.1337 67.1337 215.7838 364.8814 364.8814 385.6565 0.487500 0.487500 0.487500 67.0745 67.0745 216.3659 364.9078 364.9078 385.3837 0.500000 0.500000 0.500000 67.0541 67.0541 216.5605 364.9169 364.9169 385.2921 PHonon/examples/example02/reference/alas.scf.out0000644000175000017500000002631312341332531020135 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 8Apr2014 at 16:23:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors K-points division: npool = 2 R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 120 42 1221 1221 229 Max 121 121 43 1224 1224 230 Sum 241 241 85 2445 2445 459 bravais-lattice index = 2 lattice parameter (alat) = 10.5000 a.u. unit-cell volume = 289.4062 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 16.0000 Ry charge density cutoff = 64.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 10.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Al read from file: /home/espresso/SVN/espresso/pseudo/Al.pz-vbc.UPF MD5 check sum: 614279c88ff8d45c90147292d03ed420 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for As read from file: /home/espresso/SVN/espresso/pseudo/As.pz-bhs.UPF MD5 check sum: 451cd3365afcfc94d28b1934951c34a8 Pseudo is Norm-conserving, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 525 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Al 3.00 26.98000 Al( 1.00) As 5.00 74.92000 As( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 As tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 Dense grid: 2445 G-vectors FFT dimensions: ( 20, 20, 20) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 157, 4) NL pseudopotentials 0.02 Mb ( 157, 8) Each V/rho on FFT grid 0.06 Mb ( 4000) Each G-vector array 0.01 Mb ( 1224) G-vector shells 0.00 Mb ( 61) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.04 Mb ( 157, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.49 Mb ( 4000, 8) Initial potential from superposition of free atoms starting charge 7.99774, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 3.5 Mb Self-consistent Calculation iteration # 1 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.13E-04, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -16.97768176 Ry Harris-Foulkes estimate = -17.00970978 Ry estimated scf accuracy < 0.07343618 Ry iteration # 2 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98779389 Ry Harris-Foulkes estimate = -16.99045277 Ry estimated scf accuracy < 0.00597437 Ry iteration # 3 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98874365 Ry Harris-Foulkes estimate = -16.98879445 Ry estimated scf accuracy < 0.00033020 Ry iteration # 4 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 1.5 total cpu time spent up to now is 0.1 secs total energy = -16.98877211 Ry Harris-Foulkes estimate = -16.98877729 Ry estimated scf accuracy < 0.00000903 Ry iteration # 5 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -16.98877631 Ry Harris-Foulkes estimate = -16.98877748 Ry estimated scf accuracy < 0.00000194 Ry iteration # 6 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877680 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -16.98877678 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 16.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev): -6.3574 1.7036 4.6971 4.6971 k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev): -5.1818 -0.0414 2.3126 3.5087 highest occupied level (ev): 4.6971 ! total energy = -16.98877679 Ry Harris-Foulkes estimate = -16.98877679 Ry estimated scf accuracy < 8.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 3.42288171 Ry hartree contribution = 1.56214049 Ry xc contribution = -4.83633306 Ry ewald contribution = -17.13746592 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -5.06 -0.00003442 -0.00000000 0.00000000 -5.06 -0.00 0.00 -0.00000000 -0.00003442 0.00000000 -0.00 -5.06 0.00 0.00000000 -0.00000000 -0.00003442 0.00 -0.00 -5.06 Writing output data file alas.save init_run : 0.03s CPU 0.03s WALL ( 1 calls) electrons : 0.04s CPU 0.04s WALL ( 1 calls) forces : 0.00s CPU 0.00s WALL ( 1 calls) stress : 0.01s CPU 0.01s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.02s WALL ( 9 calls) sum_band : 0.01s CPU 0.01s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) mix_rho : 0.00s CPU 0.00s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls) cegterg : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 0.02s CPU 0.02s WALL ( 27 calls) g_psi : 0.00s CPU 0.00s WALL ( 17 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 25 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 27 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 29 calls) fft : 0.00s CPU 0.00s WALL ( 42 calls) fftw : 0.02s CPU 0.01s WALL ( 256 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.00s CPU 0.00s WALL ( 298 calls) PWSCF : 0.13s CPU 0.14s WALL This run was terminated on: 16:23:27 8Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example02/reference/matdyn.modes0000644000175000017500000006012012341332531020231 0ustar mbamba diagonalizing the dynamical matrix ... q = 0.0000 0.0000 0.0000 ************************************************************************** freq ( 1) = -0.000000 [THz] = -0.000002 [cm-1] ( 0.079830 0.000000 0.429751 0.000000 0.555825 -0.000000 ) ( 0.079830 -0.000000 0.429751 0.000000 0.555825 0.000000 ) freq ( 2) = 0.000000 [THz] = 0.000003 [cm-1] ( 0.435007 0.000000 0.409049 0.000000 -0.378745 0.000000 ) ( 0.435007 -0.000000 0.409049 0.000000 -0.378745 0.000000 ) freq ( 3) = 0.000000 [THz] = 0.000007 [cm-1] ( -0.551721 0.000000 0.384698 -0.000000 -0.218199 -0.000000 ) ( -0.551721 0.000000 0.384698 0.000000 -0.218199 0.000000 ) freq ( 4) = 11.257796 [THz] = 375.519653 [cm-1] ( 0.359337 -0.000000 -0.408347 0.000000 -0.767684 0.000000 ) ( -0.129400 -0.000000 0.147049 0.000000 0.276449 -0.000000 ) freq ( 5) = 11.257796 [THz] = 375.519653 [cm-1] ( -0.678982 -0.000000 -0.650685 -0.000000 0.028296 -0.000000 ) ( 0.244507 0.000000 0.234317 0.000000 -0.010190 0.000000 ) freq ( 6) = 12.308262 [THz] = 410.559415 [cm-1] ( -0.543203 0.000000 0.543203 -0.000000 -0.543203 -0.000000 ) ( 0.195612 0.000000 -0.195612 -0.000000 0.195612 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.1667 -0.1667 ************************************************************************** freq ( 1) = 1.294808 [THz] = 43.190148 [cm-1] ( -0.540881 -0.039472 -0.107844 -0.013290 0.433038 0.026181 ) ( -0.548688 -0.006838 -0.109731 -0.006838 0.438957 -0.000000 ) freq ( 2) = 1.294808 [THz] = 43.190148 [cm-1] ( -0.186923 -0.019117 -0.562017 -0.041795 -0.375093 -0.022678 ) ( -0.189955 -0.007894 -0.570176 -0.007894 -0.380220 0.000000 ) freq ( 3) = 3.225983 [THz] = 107.607201 [cm-1] ( -0.317334 -0.219743 0.317334 0.219743 -0.317334 -0.219743 ) ( -0.429355 0.000000 0.429355 0.000000 -0.429355 0.000000 ) freq ( 4) = 11.117699 [THz] = 370.846507 [cm-1] ( -0.068620 0.001046 0.627836 0.043153 0.696457 0.042107 ) ( 0.024355 -0.001845 -0.223967 -0.001845 -0.248322 0.000000 ) freq ( 5) = 11.117699 [THz] = 370.846507 [cm-1] ( 0.764012 0.057382 0.440732 0.037837 -0.323280 -0.019545 ) ( -0.272649 -0.003975 -0.157384 -0.003975 0.115266 0.000000 ) freq ( 6) = 12.263749 [THz] = 409.074618 [cm-1] ( -0.451583 -0.312706 0.451583 0.312706 -0.451583 -0.312706 ) ( 0.177823 0.000000 -0.177823 -0.000000 0.177823 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 0.3333 -0.3333 ************************************************************************** freq ( 1) = 1.989113 [THz] = 66.349672 [cm-1] ( 0.449535 0.013264 -0.074967 -0.010875 -0.524502 -0.024139 ) ( 0.464593 -0.007663 -0.077890 -0.007663 -0.542483 0.000000 ) freq ( 2) = 1.989113 [THz] = 66.349672 [cm-1] ( 0.346687 -0.002071 0.562720 0.007871 0.216033 0.009943 ) ( 0.357716 -0.018605 0.581155 -0.018605 0.223439 0.000000 ) freq ( 3) = 5.553057 [THz] = 185.230059 [cm-1] ( 0.061129 0.295243 -0.061129 -0.295243 0.061129 0.295243 ) ( 0.492370 -0.000000 -0.492370 -0.000000 0.492370 0.000000 ) freq ( 4) = 10.937303 [THz] = 364.829152 [cm-1] ( 0.129506 0.014324 -0.592838 -0.018920 -0.722344 -0.033245 ) ( -0.045320 -0.002912 0.206713 -0.002912 0.252033 0.000000 ) freq ( 5) = 10.937303 [THz] = 364.829152 [cm-1] ( -0.759817 -0.012361 -0.492582 -0.000062 0.267235 0.012299 ) ( 0.264745 -0.007872 0.171504 -0.007872 -0.093241 0.000000 ) freq ( 6) = 11.909334 [THz] = 397.252632 [cm-1] ( 0.114310 0.552096 -0.114310 -0.552096 0.114310 0.552096 ) ( -0.124327 -0.000000 0.124327 0.000000 -0.124327 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.5000 0.5000 ************************************************************************** freq ( 1) = 2.010230 [THz] = 67.054050 [cm-1] ( -0.018193 -0.000000 -0.499201 0.000000 -0.481008 0.000000 ) ( -0.018902 -0.000000 -0.518648 -0.000000 -0.499745 0.000000 ) freq ( 2) = 2.010230 [THz] = 67.054050 [cm-1] ( 0.565924 -0.000000 0.267206 0.000000 -0.298718 0.000000 ) ( 0.587970 0.000000 0.277615 0.000000 -0.310355 0.000000 ) freq ( 3) = 6.492321 [THz] = 216.560524 [cm-1] ( 0.141638 0.000000 -0.141638 -0.000000 0.141638 0.000000 ) ( -0.559707 0.000000 0.559707 -0.000000 -0.559707 0.000000 ) freq ( 4) = 10.939934 [THz] = 364.916917 [cm-1] ( -0.607660 0.000000 0.107797 0.000000 0.715457 -0.000000 ) ( 0.210619 -0.000000 -0.037363 -0.000000 -0.247982 0.000000 ) freq ( 5) = 10.939934 [THz] = 364.916917 [cm-1] ( -0.475306 0.000000 -0.763902 0.000000 -0.288596 0.000000 ) ( 0.164744 -0.000000 0.264773 -0.000000 0.100029 0.000000 ) freq ( 6) = 11.550766 [THz] = 385.292084 [cm-1] ( 0.574968 0.000000 -0.574968 -0.000000 0.574968 0.000000 ) ( 0.052396 0.000000 -0.052396 -0.000000 0.052396 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.3333 0.0000 ************************************************************************** freq ( 1) = 1.789153 [THz] = 59.679709 [cm-1] ( 0.085474 0.096629 0.000000 -0.000000 0.605471 -0.337008 ) ( 0.028094 -0.154557 0.000000 0.000000 0.691744 0.000000 ) freq ( 2) = 1.789153 [THz] = 59.679709 [cm-1] ( 0.243777 0.648647 0.000000 -0.000000 -0.127688 0.018407 ) ( -0.123710 0.680592 0.000000 0.000000 0.157089 -0.000000 ) freq ( 3) = 3.292184 [THz] = 109.815438 [cm-1] ( -0.000000 -0.000000 0.631919 -0.189947 -0.000000 0.000000 ) ( 0.000000 -0.000000 0.731335 0.172474 -0.000000 0.000000 ) freq ( 4) = 10.964904 [THz] = 365.749835 [cm-1] ( -0.019663 0.024136 -0.000000 -0.000000 0.808726 -0.481135 ) ( 0.011305 0.127557 -0.000000 0.000000 -0.311615 0.000000 ) freq ( 5) = 10.964904 [THz] = 365.749835 [cm-1] ( 0.530496 0.777240 -0.000000 -0.000000 0.007654 0.030175 ) ( -0.027510 -0.310399 0.000000 0.000000 -0.128057 0.000000 ) freq ( 6) = 12.382458 [THz] = 413.034347 [cm-1] ( -0.000000 -0.000000 -0.766525 -0.567033 -0.000000 -0.000000 ) ( -0.000000 -0.000000 0.120268 0.276492 0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.1667 0.5000 -0.1667 ************************************************************************** freq ( 1) = 2.310466 [THz] = 77.068863 [cm-1] ( 0.295630 -0.399187 -0.000000 0.000000 -0.295630 0.399187 ) ( 0.503243 0.000000 -0.000000 0.000000 -0.503243 0.000000 ) freq ( 2) = 2.838841 [THz] = 94.693547 [cm-1] ( 0.409871 0.068142 0.351912 -0.086768 0.409871 0.068142 ) ( 0.426295 0.000000 0.362112 0.169632 0.426295 0.000000 ) freq ( 3) = 4.918602 [THz] = 164.066915 [cm-1] ( -0.134849 -0.208093 0.426729 0.161596 -0.134849 -0.208093 ) ( -0.318175 -0.000000 0.594296 0.336387 -0.318175 0.000000 ) freq ( 4) = 10.713611 [THz] = 357.367606 [cm-1] ( -0.396526 0.535426 -0.000000 -0.000000 0.396526 -0.535426 ) ( 0.236826 0.000000 -0.000000 0.000000 -0.236826 0.000000 ) freq ( 5) = 10.869400 [THz] = 362.564172 [cm-1] ( -0.602036 -0.208411 -0.259691 0.122692 -0.602036 -0.208411 ) ( 0.212035 0.000000 0.073405 0.102161 0.212035 0.000000 ) freq ( 6) = 11.987157 [THz] = 399.848534 [cm-1] ( -0.066640 -0.201733 0.763221 0.516701 -0.066640 -0.201733 ) ( 0.044478 -0.000000 -0.166322 -0.169176 0.044478 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 0.6667 ************************************************************************** freq ( 1) = 2.343945 [THz] = 78.185594 [cm-1] ( 0.277309 -0.405876 -0.000000 0.000000 -0.277309 0.405876 ) ( 0.508296 0.000000 -0.000000 0.000000 -0.508296 0.000000 ) freq ( 2) = 3.281397 [THz] = 109.455623 [cm-1] ( -0.323148 -0.065294 -0.477365 0.151128 -0.323148 -0.065294 ) ( -0.336235 -0.000000 -0.506228 -0.222558 -0.336235 0.000000 ) freq ( 3) = 6.093660 [THz] = 203.262612 [cm-1] ( 0.087171 -0.224582 -0.007640 0.128667 0.087171 -0.224582 ) ( -0.499072 -0.000000 0.528015 0.300614 -0.499072 0.000000 ) freq ( 4) = 10.726826 [THz] = 357.808399 [cm-1] ( -0.376714 0.551367 -0.000000 -0.000000 0.376714 -0.551367 ) ( 0.232554 0.000000 -0.000000 0.000000 -0.232554 0.000000 ) freq ( 5) = 10.836102 [THz] = 361.453466 [cm-1] ( -0.452245 -0.460806 -0.270421 0.060836 -0.452245 -0.460806 ) ( 0.146022 0.000000 0.064318 0.206533 0.146022 0.000000 ) freq ( 6) = 11.308712 [THz] = 377.218023 [cm-1] ( 0.251966 0.036840 -0.689777 0.603932 0.251966 0.036840 ) ( 0.076237 -0.000000 0.111740 -0.075331 0.076237 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.5000 ************************************************************************** freq ( 1) = 2.388090 [THz] = 79.658114 [cm-1] ( -0.255594 0.415183 0.000000 -0.000000 0.255594 -0.415183 ) ( -0.512147 -0.000000 0.000000 -0.000000 0.512147 0.000000 ) freq ( 2) = 3.287885 [THz] = 109.672038 [cm-1] ( 0.254558 0.079199 0.552503 -0.181275 0.254558 0.079199 ) ( 0.273778 0.000000 0.535652 0.287930 0.273778 0.000000 ) freq ( 3) = 5.803501 [THz] = 193.583940 [cm-1] ( 0.141405 0.180307 -0.245988 -0.176102 0.141405 0.180307 ) ( -0.533392 0.000000 0.404488 0.266158 -0.533392 0.000000 ) freq ( 4) = 10.791605 [THz] = 359.969204 [cm-1] ( -0.350662 0.569610 -0.000000 -0.000000 0.350662 -0.569610 ) ( 0.229306 0.000000 -0.000000 0.000000 -0.229306 0.000000 ) freq ( 5) = 10.806329 [THz] = 360.460342 [cm-1] ( -0.564302 -0.230645 -0.379280 0.168592 -0.564302 -0.230645 ) ( 0.064379 0.000000 0.242059 0.132567 0.064379 0.000000 ) freq ( 6) = 11.341675 [THz] = 378.317545 [cm-1] ( 0.193518 0.302112 -0.816192 -0.163511 0.193518 0.302112 ) ( 0.148600 -0.000000 -0.006735 0.073786 0.148600 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.3333 0.0000 0.3333 ************************************************************************** freq ( 1) = 1.872717 [THz] = 62.467131 [cm-1] ( -0.246306 0.426615 -0.000000 0.000000 0.246306 -0.426615 ) ( -0.507280 0.000000 -0.000000 -0.000000 0.507280 0.000000 ) freq ( 2) = 2.893367 [THz] = 96.512323 [cm-1] ( 0.062186 -0.107709 -0.581615 -0.335795 0.062186 -0.107709 ) ( -0.136460 0.000000 -0.000000 -0.693388 -0.136460 0.000000 ) freq ( 3) = 4.314019 [THz] = 143.900187 [cm-1] ( -0.204212 0.353706 -0.189377 -0.109337 -0.204212 0.353706 ) ( -0.531250 0.000000 0.000000 0.232611 -0.531250 0.000000 ) freq ( 4) = 10.966139 [THz] = 365.791021 [cm-1] ( -0.333736 0.578048 -0.000000 -0.000000 0.333736 -0.578048 ) ( 0.233412 0.000000 -0.000000 0.000000 -0.233412 0.000000 ) freq ( 5) = 11.041743 [THz] = 368.312897 [cm-1] ( 0.125976 -0.218198 -0.758450 -0.437891 0.125976 -0.218198 ) ( 0.063668 0.000000 -0.000000 0.312950 0.063668 0.000000 ) freq ( 6) = 11.863433 [THz] = 395.721538 [cm-1] ( -0.319078 0.552660 -0.287231 -0.165833 -0.319078 0.552660 ) ( 0.191989 -0.000000 0.000000 -0.042326 0.191989 -0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 0.6667 0.0000 ************************************************************************** freq ( 1) = 2.753440 [THz] = 91.844857 [cm-1] ( 0.319013 0.033020 0.000000 -0.000000 0.462333 -0.425328 ) ( 0.230006 -0.325898 -0.000000 0.000000 0.585980 0.000000 ) freq ( 2) = 2.753440 [THz] = 91.844857 [cm-1] ( -0.421777 -0.465575 -0.000000 0.000000 0.320693 -0.003899 ) ( 0.337886 -0.478755 -0.000000 0.000000 -0.398889 0.000000 ) freq ( 3) = 5.632376 [THz] = 187.875843 [cm-1] ( 0.000000 0.000000 -0.239127 0.414337 -0.000000 -0.000000 ) ( -0.000000 0.000000 -0.878148 0.000145 0.000000 -0.000000 ) freq ( 4) = 10.461266 [THz] = 348.950256 [cm-1] ( 0.106106 -0.131355 0.000000 0.000000 -0.240187 0.894434 ) ( -0.104497 -0.268338 -0.000000 0.000000 0.175671 0.000000 ) freq ( 5) = 10.461266 [THz] = 348.950256 [cm-1] ( -0.848069 -0.372130 0.000000 -0.000000 -0.168856 0.000612 ) ( 0.063747 0.163697 0.000000 -0.000000 0.287967 0.000000 ) freq ( 6) = 12.306827 [THz] = 410.511559 [cm-1] ( 0.000000 0.000000 0.795458 -0.574619 -0.000000 -0.000000 ) ( -0.000000 0.000000 -0.175649 -0.078780 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.8333 -0.1667 0.8333 ************************************************************************** freq ( 1) = 2.792873 [THz] = 93.160225 [cm-1] ( -0.228795 -0.439264 0.000000 0.000000 0.228795 0.439264 ) ( 0.504678 0.000000 -0.000000 0.000000 -0.504678 0.000000 ) freq ( 2) = 3.582498 [THz] = 119.499274 [cm-1] ( 0.431802 0.200787 0.139378 -0.132214 0.431802 0.200787 ) ( 0.484693 0.000000 0.078722 0.183039 0.484693 0.000000 ) freq ( 3) = 6.124079 [THz] = 204.277299 [cm-1] ( 0.096950 -0.070240 0.221147 0.109390 0.096950 -0.070240 ) ( -0.211785 0.000000 0.264275 0.866553 -0.211785 0.000000 ) freq ( 4) = 10.450976 [THz] = 348.607022 [cm-1] ( -0.580593 -0.328421 0.060841 0.022201 -0.580593 -0.328421 ) ( 0.210320 -0.000000 -0.021339 0.130322 0.210320 -0.000000 ) freq ( 5) = 10.470918 [THz] = 349.272219 [cm-1] ( -0.307983 -0.591298 0.000000 0.000000 0.307983 0.591298 ) ( -0.235612 0.000000 -0.000000 0.000000 0.235612 -0.000000 ) freq ( 6) = 11.790103 [THz] = 393.275506 [cm-1] ( 0.016046 0.028495 -0.586700 0.798318 0.016046 0.028495 ) ( 0.049692 -0.000000 0.106281 0.009875 0.049692 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 0.0000 0.6667 ************************************************************************** freq ( 1) = 2.801719 [THz] = 93.455273 [cm-1] ( -0.243407 -0.421593 -0.000000 -0.000000 0.243407 0.421593 ) ( 0.512847 -0.000000 0.000000 0.000000 -0.512847 0.000000 ) freq ( 2) = 4.188520 [THz] = 139.714001 [cm-1] ( 0.196116 0.339683 0.382990 -0.221119 0.196116 0.339683 ) ( 0.375070 -0.000000 0.000000 0.464089 0.375070 0.000000 ) freq ( 3) = 5.979720 [THz] = 199.461995 [cm-1] ( 0.057372 0.099371 -0.106323 0.061385 0.057372 0.099371 ) ( -0.465504 0.000000 0.000000 0.724712 -0.465504 0.000000 ) freq ( 4) = 10.314143 [THz] = 344.042786 [cm-1] ( -0.338649 -0.586557 0.125023 -0.072182 -0.338649 -0.586557 ) ( 0.095377 -0.000000 0.000000 0.208568 0.095377 -0.000000 ) freq ( 5) = 10.557582 [THz] = 352.163045 [cm-1] ( -0.334548 -0.579454 0.000000 0.000000 0.334548 0.579454 ) ( -0.228716 0.000000 -0.000000 0.000000 0.228716 -0.000000 ) freq ( 6) = 11.260561 [THz] = 375.611899 [cm-1] ( -0.000667 -0.001155 -0.843959 0.487260 -0.000667 -0.001155 ) ( 0.135993 0.000000 -0.000000 0.115407 0.135993 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.0000 -1.0000 0.0000 ************************************************************************** freq ( 1) = 2.840463 [THz] = 94.747656 [cm-1] ( -0.540347 0.000000 0.000000 -0.000000 0.457025 -0.000000 ) ( 0.456251 0.000000 -0.000000 0.000000 -0.539433 0.000000 ) freq ( 2) = 2.840463 [THz] = 94.747656 [cm-1] ( 0.457025 0.000000 0.000000 -0.000000 0.540347 -0.000000 ) ( 0.539433 0.000000 -0.000000 0.000000 0.456251 -0.000000 ) freq ( 3) = 6.562921 [THz] = 218.915487 [cm-1] ( 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 ) ( -0.000000 0.000000 -1.000000 0.000000 0.000000 -0.000000 ) freq ( 4) = 10.442010 [THz] = 348.307955 [cm-1] ( -0.380930 -0.000000 -0.000000 -0.000000 -0.860091 -0.000000 ) ( 0.310250 0.000000 -0.000000 -0.000000 0.137408 0.000000 ) freq ( 5) = 10.442010 [THz] = 348.307955 [cm-1] ( 0.860091 -0.000000 -0.000000 0.000000 -0.380930 -0.000000 ) ( 0.137408 0.000000 -0.000000 -0.000000 -0.310250 0.000000 ) freq ( 6) = 12.209766 [THz] = 407.273967 [cm-1] ( 0.000000 0.000000 -1.000000 -0.000000 0.000000 0.000000 ) ( -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.6667 -0.3333 1.0000 ************************************************************************** freq ( 1) = 3.039528 [THz] = 101.387746 [cm-1] ( -0.314599 -0.544901 -0.137841 -0.238747 0.086820 -0.050126 ) ( 0.000000 -0.546181 0.000000 -0.352383 -0.309147 0.000000 ) freq ( 2) = 3.542174 [THz] = 118.154217 [cm-1] ( 0.131345 0.227496 -0.092245 -0.159774 0.533934 -0.308267 ) ( 0.000000 -0.418159 0.000000 0.087034 0.578283 0.000000 ) freq ( 3) = 5.566803 [THz] = 185.688564 [cm-1] ( 0.048064 0.083249 -0.176271 -0.305311 -0.224187 0.129434 ) ( 0.000000 0.290309 -0.000000 -0.761562 0.367701 0.000000 ) freq ( 4) = 10.471993 [THz] = 349.308082 [cm-1] ( -0.471779 -0.817145 0.035718 0.061866 0.046592 -0.026900 ) ( 0.000000 0.166405 0.000000 0.119946 0.244177 0.000000 ) freq ( 5) = 10.811940 [THz] = 360.647487 [cm-1] ( -0.000040 -0.000069 -0.135502 -0.234697 0.785955 -0.453771 ) ( 0.000000 0.253659 0.000000 -0.059588 -0.187162 0.000000 ) freq ( 6) = 11.431947 [THz] = 381.328697 [cm-1] ( -0.003429 -0.005939 -0.470171 -0.814360 -0.237562 0.137157 ) ( 0.000000 0.032243 0.000000 0.198385 -0.008136 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = 0.5000 -0.1667 0.8333 ************************************************************************** freq ( 1) = 3.210188 [THz] = 107.080359 [cm-1] ( 0.013221 0.606570 -0.061948 0.232234 -0.072008 -0.229314 ) ( -0.440345 0.267193 -0.163614 0.314263 0.354303 0.000000 ) freq ( 2) = 3.950453 [THz] = 131.772929 [cm-1] ( 0.241951 0.236781 0.141555 -0.402013 0.398862 -0.150204 ) ( 0.110554 -0.431166 0.352814 0.193660 0.402470 0.000000 ) freq ( 3) = 5.954886 [THz] = 198.633629 [cm-1] ( -0.134421 0.060310 0.111558 -0.088440 -0.140232 0.024530 ) ( 0.293089 0.211660 -0.199760 -0.603013 0.635240 0.000000 ) freq ( 4) = 10.435450 [THz] = 348.089131 [cm-1] ( -0.040167 -0.893263 0.167855 0.175903 0.151390 -0.190258 ) ( -0.053121 0.033939 -0.083131 0.179496 0.197812 0.000000 ) freq ( 5) = 10.822417 [THz] = 360.996982 [cm-1] ( 0.041627 0.020863 0.262937 0.620939 -0.654818 0.160981 ) ( -0.016297 -0.275857 0.077136 -0.009146 0.077676 0.000000 ) freq ( 6) = 10.898639 [THz] = 363.539472 [cm-1] ( -0.123503 -0.169945 -0.671456 -0.073166 -0.137752 0.661234 ) ( -0.009436 0.021200 0.098041 0.108835 0.146482 0.000000 ) ************************************************************************** diagonalizing the dynamical matrix ... q = -0.3333 -1.0000 0.0000 ************************************************************************** freq ( 1) = 3.478992 [THz] = 116.046677 [cm-1] ( 0.627767 0.362442 0.000000 -0.000000 0.000000 0.000000 ) ( 0.000000 0.000000 -0.000000 0.258578 0.638500 0.000000 ) freq ( 2) = 3.713827 [THz] = 123.879940 [cm-1] ( 0.000000 0.000000 -0.227572 0.121572 -0.289902 -0.542670 ) ( -0.632492 -0.393512 -0.000000 0.000000 0.000000 0.000000 ) freq ( 3) = 6.148780 [THz] = 205.101231 [cm-1] ( -0.119602 -0.069052 0.000000 -0.000000 -0.000000 -0.000000 ) ( -0.000000 -0.000000 0.000000 -0.897070 0.419753 0.000000 ) freq ( 4) = 10.427519 [THz] = 347.824594 [cm-1] ( 0.000000 0.000000 0.079838 -0.047015 -0.485856 -0.825051 ) ( 0.237784 0.134570 -0.000000 -0.000000 -0.000000 0.000000 ) freq ( 5) = 10.515418 [THz] = 350.756595 [cm-1] ( 0.808087 0.466549 -0.000000 -0.000000 0.000000 0.000000 ) ( -0.000000 -0.000000 0.000000 -0.193552 -0.303092 0.000000 ) freq ( 6) = 11.314350 [THz] = 377.406078 [cm-1] ( -0.000000 -0.000000 0.563181 -0.817084 -0.001368 -0.000943 ) ( -0.122889 -0.009837 -0.000000 0.000000 0.000000 0.000000 ) ************************************************************************** PHonon/examples/example02/reference/alas.phdos0000644000175000017500000002420712341332531017671 0ustar mbamba 0.0000E+00 0.0000E+00 0.1000E+01 0.6785E-06 0.2000E+01 0.2714E-05 0.3000E+01 0.6107E-05 0.4000E+01 0.1086E-04 0.5000E+01 0.1696E-04 0.6000E+01 0.2443E-04 0.7000E+01 0.3325E-04 0.8000E+01 0.4342E-04 0.9000E+01 0.5496E-04 0.1000E+02 0.6785E-04 0.1100E+02 0.8210E-04 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0.0000E+00 0.3310E+03 0.0000E+00 0.3320E+03 0.0000E+00 0.3330E+03 0.0000E+00 0.3340E+03 0.0000E+00 0.3350E+03 0.0000E+00 0.3360E+03 0.0000E+00 0.3370E+03 0.0000E+00 0.3380E+03 0.0000E+00 0.3390E+03 0.0000E+00 0.3400E+03 0.0000E+00 0.3410E+03 0.0000E+00 0.3420E+03 0.0000E+00 0.3430E+03 0.0000E+00 0.3440E+03 0.0000E+00 0.3450E+03 0.3782E-02 0.3460E+03 0.1590E-01 0.3470E+03 0.3635E-01 0.3480E+03 0.1280E+00 0.3490E+03 0.1012E+00 0.3500E+03 0.8492E-01 0.3510E+03 0.7823E-01 0.3520E+03 0.8076E-01 0.3530E+03 0.8311E-01 0.3540E+03 0.8544E-01 0.3550E+03 0.8775E-01 0.3560E+03 0.9005E-01 0.3570E+03 0.9234E-01 0.3580E+03 0.1047E+00 0.3590E+03 0.1113E+00 0.3600E+03 0.1052E+00 0.3610E+03 0.2321E+00 0.3620E+03 0.1198E+00 0.3630E+03 0.9748E-01 0.3640E+03 0.7437E-01 0.3650E+03 0.5425E-01 0.3660E+03 0.4738E-01 0.3670E+03 0.4223E-01 0.3680E+03 0.3757E-01 0.3690E+03 0.3304E-01 0.3700E+03 0.2844E-01 0.3710E+03 0.2438E-01 0.3720E+03 0.2392E-01 0.3730E+03 0.2432E-01 0.3740E+03 0.2558E-01 0.3750E+03 0.2771E-01 0.3760E+03 0.3083E-01 0.3770E+03 0.3646E-01 0.3780E+03 0.5914E-01 0.3790E+03 0.4311E-01 0.3800E+03 0.3910E-01 0.3810E+03 0.3655E-01 0.3820E+03 0.3475E-01 0.3830E+03 0.3300E-01 0.3840E+03 0.3144E-01 0.3850E+03 0.3007E-01 0.3860E+03 0.2886E-01 0.3870E+03 0.2773E-01 0.3880E+03 0.2666E-01 0.3890E+03 0.2567E-01 0.3900E+03 0.2474E-01 0.3910E+03 0.2389E-01 0.3920E+03 0.2310E-01 0.3930E+03 0.2238E-01 0.3940E+03 0.2147E-01 0.3950E+03 0.2048E-01 0.3960E+03 0.2031E-01 0.3970E+03 0.2184E-01 0.3980E+03 0.2236E-01 0.3990E+03 0.2087E-01 0.4000E+03 0.1776E-01 0.4010E+03 0.1629E-01 0.4020E+03 0.1488E-01 0.4030E+03 0.1354E-01 0.4040E+03 0.1227E-01 0.4050E+03 0.1106E-01 0.4060E+03 0.9921E-02 0.4070E+03 0.8849E-02 0.4080E+03 0.7854E-02 0.4090E+03 0.6962E-02 0.4100E+03 0.7590E-02 0.4110E+03 0.5668E-02 0.4120E+03 0.3034E-02 0.4130E+03 0.1199E-03 0.4140E+03 0.0000E+00 PHonon/examples/example10/0000755000175000017500000000000012341332543013751 5ustar mbambaPHonon/examples/example10/run_xml_example0000755000175000017500000001535612341332531017105 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests effective charges and dielectric constant" $ECHO "together with the noncollinear or the spin-orbit part of the code" # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x " PSEUDO_LIST="Si.rel-pbe-rrkj.UPF C.pz-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE \ http://www.quantum-espresso.org/pseudo/1.3/UPF/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/* $ECHO " done" # # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe. Dielectric constant and effective charges # cat > si.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 28.0855 Si.rel-pbe-rrkj.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR 20.0 0.7 1.0d-10 true true 2 2 2 1 1 1 EOF $ECHO " running pw.x for Si with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < si.scf.xml > si.scf.out check_failure $? $ECHO " done" cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-16, epsil=.true., prefix='Si_pbe', fildyn='Sig.dyn', amass(1)=28.0855, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of # the noncollinear dielectric constants and effective charges. # For diamond these quantities are calculated in example02. The same # calculation is repeated here after setting noncolin=.true. # cat > c.scf.xml << EOF 0.0 0.0 0.0 0.0 0.0 12.0107 C.pz-rrkjus.UPF 0.00 0.00 0.00 0.25 0.25 0.25 from_scratch $PSEUDO_DIR/ $TMP_DIR/ 27.0 300.0 1.0d-9 0.7 true 4 4 4 1 1 1 EOF $ECHO " running pw.x for C with noncolin=.true....\c" $PW_COMMAND < c.scf.xml > c.scf.out check_failure $? $ECHO " done" cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='C', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for C with noncolin=.true....\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example10/README0000644000175000017500000000246312341332531014633 0ustar mbambaThis example tests pw.x and ph.x for the effective charges and dielectric constants with the noncollinear or the spin-orbit part of the code. The collinear version for insulators with fixed total magnetization is also tested. The calculation proceeds as follows: 1) make a self-consistent calculation for Si (input=si.scf.in, output=si.scf.out). 2) make a phonon calculation at the Gamma point (input=si.phG.in, output=si.phG.out). 3) make a self-consistent calculation for C (input=c.scf.in, output=c.scf.out). 4) make a phonon calculation at the Gamma point (input=c.phG.in, output=c.phG.out). 5) make a self-consistent calculation for O2 molecule treated as an insulator with LSDA and the total magnetization per cell constrained to 2. (input=o2.scf.in, output=o2.scf.out) 6) make a phonon calculation at the Gamma point and calculate the dielectric constant, Born effective charges in two ways and the vibrational modes (input=o2.phG.in, output=o2.phG.out). 7) make a self-consistent calculation for the O2 molecule treated as an insulator with noncollinear magnetization. (input=o2_nc.scf.in, output=o2_nc.scf.out) 8) make a self-consistent calculation for the O2 molecule treated as an insulator with noncollinear magnetization. (input=o2_nc.phG.in, output=o2_nc.phG.out) PHonon/examples/example10/run_example0000755000175000017500000001563612341332531016226 0ustar mbamba#!/bin/sh # run from directory where this script is cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname EXAMPLE_DIR=`pwd` # check whether echo has the -e option if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi $ECHO $ECHO "$EXAMPLE_DIR : starting" $ECHO $ECHO "This example tests the Born effective charges and dielectric constant" $ECHO "together with the noncollinear or the spin-orbit part of the code" $ECHO "The collinear version for insulators with fixed total " $ECHO "magnetization is also tested." # set the needed environment variables . ../../../environment_variables # required executables and pseudopotentials BIN_LIST="pw.x ph.x " PSEUDO_LIST="Si.rel-pbe-rrkj.UPF C.pz-rrkjus.UPF O.pbe-rrkjus.UPF" $ECHO $ECHO " executables directory: $BIN_DIR" $ECHO " pseudo directory: $PSEUDO_DIR" $ECHO " temporary directory: $TMP_DIR" $ECHO $ECHO " checking that needed directories and files exist...\c" # check for directories for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do if test ! -d $DIR ; then $ECHO $ECHO "ERROR: $DIR not existent or not a directory" $ECHO "Aborting" exit 1 fi done for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do if test ! -d $DIR ; then mkdir $DIR fi done cd $EXAMPLE_DIR/results # check for executables for FILE in $BIN_LIST ; do if test ! -x $BIN_DIR/$FILE ; then $ECHO $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable" $ECHO "Aborting" exit 1 fi done # check for pseudopotentials for FILE in $PSEUDO_LIST ; do if test ! -r $PSEUDO_DIR/$FILE ; then $ECHO $ECHO "Downloading $FILE to $PSEUDO_DIR...\c" $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null fi if test $? != 0; then $ECHO $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable" $ECHO "Aborting" exit 1 fi done $ECHO " done" # how to run executables PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX" PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX" $ECHO $ECHO " running pw.x as: $PW_COMMAND" $ECHO " running ph.x as: $PH_COMMAND" $ECHO # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/Si_pbe* rm -rf $TMP_DIR/_ph0/Si_pbe* $ECHO " done" # # self-consistent calculation. This example demonstrates the use of spin-orbit # together with gga-pbe. Dielectric constant and effective charges # cat > si.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='Si_pbe', pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav = 2, celldm(1) =10.35, nat= 2, ntyp= 1, ecutwfc = 20.0 noncolin=.true., lspinorb=.true., / &electrons mixing_beta = 0.7 conv_thr = 1.0d-10 / ATOMIC_SPECIES Si 28.0855 Si.rel-pbe-rrkj.UPF ATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS AUTOMATIC 2 2 2 1 1 1 EOF $ECHO " running pw.x for Si with gga-pbe and spin-orbit coupling...\c" $PW_COMMAND < si.scf.in > si.scf.out check_failure $? $ECHO " done" cat > si.phG.in << EOF phonons of Si at Gamma &inputph tr2_ph=1.0d-16, epsil=.true., prefix='Si_pbe', fildyn='Sig.dyn', amass(1)=28.0855, outdir='$TMP_DIR/' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for Si with gga-pbe and spin-orbit coupling...\c" $PH_COMMAND < si.phG.in > si.phG.out check_failure $? $ECHO " done" # self-consistent calculation. This example demonstrates the use of # the noncollinear dielectric constants and effective charges. # For diamond these quantities are calculated in example02. The same # calculation is repeated here after setting noncolin=.true. # # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/carbon* rm -rf $TMP_DIR/_ph0/carbon* $ECHO " done" # cat > c.scf.in << EOF &control calculation='scf', restart_mode='from_scratch', prefix='carbon', pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav = 2, celldm(1) =6.74, nat= 2, ntyp= 1, noncolin=.true., ecutwfc = 27.0 ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES C 12.0107 C.pz-rrkjus.UPF ATOMIC_POSITIONS (alat) C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS AUTOMATIC 4 4 4 1 1 1 EOF $ECHO " running pw.x for C with noncolin=.true....\c" $PW_COMMAND < c.scf.in > c.scf.out check_failure $? $ECHO " done" cat > c.phG.in << EOF phonons of C at Gamma &inputph tr2_ph=1.0d-14, epsil=.true., prefix='carbon', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for C with noncolin=.true....\c" $PH_COMMAND < c.phG.in > c.phG.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/o2_mol* rm -rf $TMP_DIR/_ph0/o2_mol* $ECHO " done" cat > o2.scf.in << EOF o2 o2 molecule in a cubic box &control calculation = 'relax', prefix='o2_mol', tprnfor = .true., pseudo_dir='$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =10.0, nat=2, ntyp= 1, ecutwfc =45, ecutrho =500, nspin=2 starting_magnetization=0.5, tot_magnetization=2.0 / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / &ions / ATOMIC_SPECIES O 0.0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS BOHR O -1.156 0.000000000 0.000000000 O 1.156 0.000000000 0.000000000 K_POINTS AUTOMATIC 1 1 1 0 0 0 EOF $ECHO " running pw.x at Gamma for O2 with LSDA and constrained magnetization...\c" $PW_COMMAND < o2.scf.in > o2.scf.out check_failure $? $ECHO " done" cat > o2.phG.in << EOF phonons of O2 at Gamma &inputph tr2_ph=1.0d-15, epsil=.true., zue=.true., prefix='o2_mol', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for O2 with LSDA and constrained magnetization...\c" $PH_COMMAND < o2.phG.in > o2.phG.out check_failure $? $ECHO " done" # clean TMP_DIR $ECHO " cleaning $TMP_DIR...\c" rm -rf $TMP_DIR/o2_nc_mol* rm -rf $TMP_DIR/_ph0/o2_nc_mol* $ECHO " done" cat > o2_nc.scf.in << EOF o2 o2 molecule in a cubic box &control calculation = 'relax', prefix='o2_nc_mol', tprnfor = .true., pseudo_dir='$PSEUDO_DIR', outdir='$TMP_DIR' / &system ibrav= 1, celldm(1) =10.0, nat=2, ntyp= 1, ecutwfc =45, ecutrho =500, nspin=4 starting_magnetization=0.5, / &electrons mixing_beta = 0.5, conv_thr = 1.0d-10 / &ions / ATOMIC_SPECIES O 0.0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS BOHR O 0.0 0.0 -1.156 O 0.0 0.0 1.156 K_POINTS AUTOMATIC 1 1 1 0 0 0 EOF $ECHO " running pw.x at Gamma for O2 with noncolin=.true....\c" $PW_COMMAND < o2_nc.scf.in > o2_nc.scf.out check_failure $? $ECHO " done" cat > o2_nc.phG.in << EOF phonons of O2 at Gamma &inputph tr2_ph=1.0d-15, epsil=.true., zue=.true., prefix='o2_nc_mol', outdir='$TMP_DIR' / 0.0 0.0 0.0 EOF $ECHO " running ph.x at Gamma for O2 with noncolin=.true....\c" $PH_COMMAND < o2_nc.phG.in > o2_nc.phG.out check_failure $? $ECHO " done" $ECHO $ECHO "$EXAMPLE_DIR: done" PHonon/examples/example10/reference/0000755000175000017500000000000012341332543015707 5ustar mbambaPHonon/examples/example10/reference/o2.scf.out0000644000175000017500000010622412341332531017534 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:42:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 996 358 88 47260 10158 1259 Max 997 359 90 47265 10167 1262 Sum 3985 1433 357 189047 40651 5041 Generating pointlists ... new r_m : 0.0954 (alat units) 0.9537 (a.u.) for type 1 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 (up: 7.00, down: 5.00) number of Kohn-Sham states= 7 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) nstep = 50 celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /home/espresso/SVN/espresso/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.500 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( -0.1156000 0.0000000 0.0000000 ) 2 O tau( 2) = ( 0.1156000 0.0000000 0.0000000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 189047 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 40651 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 1262, 7) NL pseudopotentials 0.31 Mb ( 1262, 16) Each V/rho on FFT grid 2.85 Mb ( 93312, 2) Each G-vector array 0.36 Mb ( 47262) G-vector shells 0.01 Mb ( 1055) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 1262, 28) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.00 Mb ( 16, 7) Arrays for rho mixing 11.39 Mb ( 93312, 8) Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 1.1 secs per-process dynamical memory: 36.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9493 magn: 1.0459 constr: 0.0000 atom: 2 charge: 2.9493 magn: 1.0459 constr: 0.0000 total cpu time spent up to now is 2.0 secs total energy = -63.43792823 Ry Harris-Foulkes estimate = -63.26608968 Ry estimated scf accuracy < 0.19808625 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 1.5 negative rho (up, down): 3.191E-07 0.000E+00 Magnetic moment per site: atom: 1 charge: 2.9564 magn: 0.6535 constr: 0.0000 atom: 2 charge: 2.9564 magn: 0.6535 constr: 0.0000 total cpu time spent up to now is 2.8 secs total energy = -63.50990214 Ry Harris-Foulkes estimate = -63.44579375 Ry estimated scf accuracy < 0.04547481 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 1.5 negative rho (up, down): 7.221E-08 0.000E+00 Magnetic moment per site: atom: 1 charge: 2.9538 magn: 0.5907 constr: 0.0000 atom: 2 charge: 2.9538 magn: 0.5907 constr: 0.0000 total cpu time spent up to now is 3.7 secs total energy = -63.51447370 Ry Harris-Foulkes estimate = -63.51351381 Ry estimated scf accuracy < 0.00157654 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9531 magn: 0.5805 constr: 0.0000 atom: 2 charge: 2.9531 magn: 0.5805 constr: 0.0000 total cpu time spent up to now is 4.5 secs total energy = -63.51473383 Ry Harris-Foulkes estimate = -63.51469590 Ry estimated scf accuracy < 0.00003213 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9533 magn: 0.5775 constr: 0.0000 atom: 2 charge: 2.9533 magn: 0.5775 constr: 0.0000 total cpu time spent up to now is 5.4 secs total energy = -63.51475156 Ry Harris-Foulkes estimate = -63.51474048 Ry estimated scf accuracy < 0.00000444 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 2.9532 magn: 0.5772 constr: 0.0000 atom: 2 charge: 2.9532 magn: 0.5772 constr: 0.0000 total cpu time spent up to now is 6.3 secs total energy = -63.51475383 Ry Harris-Foulkes estimate = -63.51475349 Ry estimated scf accuracy < 0.00000049 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9532 magn: 0.5770 constr: 0.0000 atom: 2 charge: 2.9532 magn: 0.5770 constr: 0.0000 total cpu time spent up to now is 7.2 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9532 magn: 0.5770 constr: 0.0000 atom: 2 charge: 2.9532 magn: 0.5770 constr: 0.0000 total cpu time spent up to now is 8.0 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 7.5E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.24E-12, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9532 magn: 0.5770 constr: 0.0000 atom: 2 charge: 2.9532 magn: 0.5770 constr: 0.0000 total cpu time spent up to now is 8.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -19.3049 -12.2027 -12.1841 -12.1841 -5.7132 -5.7132 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.2895 -17.4284 -11.3230 -10.1968 -10.1968 -3.2358 -3.2358 highest occupied level (ev): -5.7132 ! total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 4.9E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879244 Ry hartree contribution = 45.62120153 Ry xc contribution = -13.63277600 Ry ewald contribution = -8.84438707 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.04267243 0.00000000 0.00000000 atom 2 type 1 force = 0.04267243 0.00000000 0.00000000 Total force = 0.060348 Total SCF correction = 0.000020 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539846 Ry new trust radius = 0.0426724314 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O -1.198672431 0.000000000 0.000000000 O 1.198672431 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 10.1 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 7.706E-07 4.972E-07 Magnetic moment per site: atom: 1 charge: 2.9283 magn: 0.5739 constr: 0.0000 atom: 2 charge: 2.9283 magn: 0.5739 constr: 0.0000 total cpu time spent up to now is 11.1 secs total energy = -63.51273147 Ry Harris-Foulkes estimate = -63.51324072 Ry estimated scf accuracy < 0.00151587 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 negative rho (up, down): 2.897E-07 1.518E-07 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5741 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5741 constr: 0.0000 total cpu time spent up to now is 12.0 secs total energy = -63.51300672 Ry Harris-Foulkes estimate = -63.51295190 Ry estimated scf accuracy < 0.00009470 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 1.5 negative rho (up, down): 5.288E-06 3.826E-06 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5745 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5745 constr: 0.0000 total cpu time spent up to now is 12.8 secs total energy = -63.51303364 Ry Harris-Foulkes estimate = -63.51301385 Ry estimated scf accuracy < 0.00001958 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 negative rho (up, down): 1.116E-06 6.511E-07 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5746 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5746 constr: 0.0000 total cpu time spent up to now is 13.7 secs total energy = -63.51303698 Ry Harris-Foulkes estimate = -63.51303722 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.60E-09, avg # of iterations = 2.5 negative rho (up, down): 2.474E-07 1.010E-07 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5747 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5747 constr: 0.0000 total cpu time spent up to now is 14.6 secs total energy = -63.51303708 Ry Harris-Foulkes estimate = -63.51303710 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 2.5 negative rho (up, down): 1.142E-08 2.559E-09 Magnetic moment per site: atom: 1 charge: 2.9278 magn: 0.5748 constr: 0.0000 atom: 2 charge: 2.9278 magn: 0.5748 constr: 0.0000 total cpu time spent up to now is 15.5 secs total energy = -63.51303717 Ry Harris-Foulkes estimate = -63.51303714 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9278 magn: 0.5748 constr: 0.0000 atom: 2 charge: 2.9278 magn: 0.5748 constr: 0.0000 total cpu time spent up to now is 16.3 secs total energy = -63.51303721 Ry Harris-Foulkes estimate = -63.51303718 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5748 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5748 constr: 0.0000 total cpu time spent up to now is 17.2 secs total energy = -63.51303721 Ry Harris-Foulkes estimate = -63.51303721 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.56E-13, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 2.9277 magn: 0.5748 constr: 0.0000 atom: 2 charge: 2.9277 magn: 0.5748 constr: 0.0000 total cpu time spent up to now is 18.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6582 -19.6810 -12.1000 -11.8077 -11.8077 -6.0410 -6.0410 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.3443 -17.7994 -11.2520 -9.8187 -9.8187 -3.5768 -3.5768 highest occupied level (ev): -6.0410 ! total energy = -63.51303721 Ry Harris-Foulkes estimate = -63.51303721 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78819592 Ry hartree contribution = 44.71415090 Ry xc contribution = -13.55676669 Ry ewald contribution = -9.88222550 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.07591826 0.00000000 0.00000000 atom 2 type 1 force = -0.07591826 0.00000000 0.00000000 Total force = 0.107365 Total SCF correction = 0.000005 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5130372069 Ry CASE: energy _new > energy _old new trust radius = 0.0145006254 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O -1.170500625 0.000000000 0.000000000 O 1.170500625 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 19.4 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 2.903E-07 1.490E-07 Magnetic moment per site: atom: 1 charge: 2.9447 magn: 0.5767 constr: 0.0000 atom: 2 charge: 2.9447 magn: 0.5767 constr: 0.0000 total cpu time spent up to now is 20.3 secs total energy = -63.51519755 Ry Harris-Foulkes estimate = -63.51540064 Ry estimated scf accuracy < 0.00063761 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.0 negative rho (up, down): 1.250E-07 3.806E-08 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5767 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5767 constr: 0.0000 total cpu time spent up to now is 21.2 secs total energy = -63.51531146 Ry Harris-Foulkes estimate = -63.51528705 Ry estimated scf accuracy < 0.00004095 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 negative rho (up, down): 2.146E-06 1.345E-06 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5766 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5766 constr: 0.0000 total cpu time spent up to now is 22.0 secs total energy = -63.51532334 Ry Harris-Foulkes estimate = -63.51531455 Ry estimated scf accuracy < 0.00000815 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 2.0 negative rho (up, down): 4.200E-07 2.102E-07 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 22.9 secs total energy = -63.51532446 Ry Harris-Foulkes estimate = -63.51532460 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.5 negative rho (up, down): 6.358E-08 1.488E-08 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 23.7 secs total energy = -63.51532452 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5764 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5764 constr: 0.0000 total cpu time spent up to now is 24.6 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532452 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 2.9451 magn: 0.5764 constr: 0.0000 atom: 2 charge: 2.9451 magn: 0.5764 constr: 0.0000 total cpu time spent up to now is 25.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -19.4343 -12.1682 -12.0510 -12.0510 -5.8286 -5.8286 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9577 -17.5558 -11.2992 -10.0631 -10.0631 -3.3555 -3.3555 highest occupied level (ev): -5.8286 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532463 Ry estimated scf accuracy < 7.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00944849 Ry hartree contribution = 45.30670362 Ry xc contribution = -13.60608261 Ry ewald contribution = -9.20649716 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00241288 0.00000000 0.00000000 atom 2 type 1 force = -0.00241288 0.00000000 0.00000000 Total force = 0.003412 Total SCF correction = 0.000029 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5153246518 Ry CASE: energy _new < energy _old new trust radius = 0.0007760473 bohr new conv_thr = 2.4E-12 Ry ATOMIC_POSITIONS (bohr) O -1.169724578 0.000000000 0.000000000 O 1.169724578 0.000000000 0.000000000 Writing output data file o2_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 26.7 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-09, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 27.9 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532670 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 28.8 secs total energy = -63.51532663 Ry Harris-Foulkes estimate = -63.51532661 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 29.6 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532663 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 30.5 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.67E-12, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 31.4 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.6E-11 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.36E-13, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 32.2 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.2E-12 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 2.9455 magn: 0.5765 constr: 0.0000 atom: 2 charge: 2.9455 magn: 0.5765 constr: 0.0000 total cpu time spent up to now is 33.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2675 -19.4274 -12.1700 -12.0579 -12.0579 -5.8225 -5.8225 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -29.9751 -17.5491 -11.3005 -10.0701 -10.0701 -3.3491 -3.3491 highest occupied level (ev): -5.8225 ! total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.1E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.04381951 Ry hartree contribution = 45.32334751 Ry xc contribution = -13.60748504 Ry ewald contribution = -9.18736960 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00013902 0.00000000 0.00000000 atom 2 type 1 force = -0.00013902 0.00000000 0.00000000 Total force = 0.000197 Total SCF correction = 0.000000 bfgs converged in 4 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -63.5153266389 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O -1.169724578 0.000000000 0.000000000 O 1.169724578 0.000000000 0.000000000 End final coordinates Writing output data file o2_mol.save init_run : 1.03s CPU 1.05s WALL ( 1 calls) electrons : 28.01s CPU 28.25s WALL ( 4 calls) update_pot : 1.49s CPU 1.51s WALL ( 3 calls) forces : 1.99s CPU 2.00s WALL ( 4 calls) Called by init_run: wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) potinit : 0.45s CPU 0.46s WALL ( 1 calls) Called by electrons: c_bands : 3.08s CPU 3.09s WALL ( 33 calls) sum_band : 6.87s CPU 6.89s WALL ( 33 calls) v_of_rho : 13.28s CPU 13.39s WALL ( 36 calls) newd : 4.72s CPU 4.79s WALL ( 36 calls) mix_rho : 1.11s CPU 1.12s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 142 calls) cegterg : 2.99s CPU 3.00s WALL ( 66 calls) Called by *egterg: h_psi : 2.66s CPU 2.66s WALL ( 211 calls) s_psi : 0.06s CPU 0.06s WALL ( 211 calls) g_psi : 0.02s CPU 0.01s WALL ( 143 calls) cdiaghg : 0.03s CPU 0.03s WALL ( 201 calls) Called by h_psi: add_vuspsi : 0.05s CPU 0.06s WALL ( 211 calls) General routines calbec : 0.11s CPU 0.11s WALL ( 285 calls) fft : 6.52s CPU 6.56s WALL ( 1096 calls) ffts : 0.16s CPU 0.16s WALL ( 138 calls) fftw : 2.17s CPU 2.26s WALL ( 2946 calls) interpolate : 1.15s CPU 1.15s WALL ( 138 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 3.63s CPU 3.67s WALL ( 4180 calls) PWSCF : 33.34s CPU 33.68s WALL This run was terminated on: 15:43:28 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/o2_nc.phG.out0000644000175000017500000004377512341332531020172 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:45:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 996 358 88 47260 10158 1259 Max 997 359 90 47265 10167 1262 Sum 3985 1433 357 189047 40651 5041 negative rho (up, down): 2.112E-10 5.358E-06 Calculation of q = 0.0000000 0.0000000 0.0000000 Fixed quantization axis for GGA: 0.000000 0.000000 1.000000 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 45.0000 Ry charge density cut-off = 500.0000 Ry convergence threshold = 1.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Noncollinear calculation without spin-orbit celldm(1)= 10.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 O 15.9994 tau( 1) = ( 0.00000 0.00000 -0.11697 ) 2 O 15.9994 tau( 2) = ( 0.00000 0.00000 0.11697 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 16 Sym.Ops. (no q -> -q+G ) G cutoff = 1266.5148 ( 47262 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 10158 G-vectors) smooth grid: ( 45, 45, 45) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 PseudoPot. # 1 for O read from file: /home/espresso/SVN/espresso/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Alpha used in Ewald sum = 2.8000 PHONON : 11.15s CPU 11.49s WALL Electric Fields Calculation iter # 1 total cpu time : 18.6 secs av.it.: 4.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-07 iter # 2 total cpu time : 23.8 secs av.it.: 8.7 thresh= 3.716E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.995E-08 iter # 3 total cpu time : 29.1 secs av.it.: 8.3 thresh= 1.731E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.973E-08 iter # 4 total cpu time : 34.2 secs av.it.: 6.7 thresh= 2.996E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.730E-10 iter # 5 total cpu time : 40.2 secs av.it.: 9.3 thresh= 2.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.267E-11 iter # 6 total cpu time : 46.2 secs av.it.: 9.0 thresh= 4.761E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-12 iter # 7 total cpu time : 51.5 secs av.it.: 8.7 thresh= 1.283E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.081E-13 iter # 8 total cpu time : 57.0 secs av.it.: 8.7 thresh= 4.562E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-14 iter # 9 total cpu time : 62.5 secs av.it.: 8.7 thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.148E-15 iter # 10 total cpu time : 68.7 secs av.it.: 8.7 thresh= 7.175E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.235E-16 iter # 11 total cpu time : 75.6 secs av.it.: 9.3 thresh= 2.288E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.044E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 1.113984704 0.000000000 0.000000000 ) ( 0.000000000 1.113984704 0.000000000 ) ( 0.000000000 0.000000000 1.206813399 ) Polarizability (a.u.)^3 Polarizability (A^3) 8.74 0.00 0.00 1.2949 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2949 0.0000 0.00 0.00 15.40 0.0000 0.0000 2.2815 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( -0.01190 0.00000 0.00000 ) Ey ( 0.00000 -0.01190 0.00000 ) Ez ( 0.00000 0.00000 0.07927 ) atom 2 O Ex ( -0.01190 0.00000 0.00000 ) Ey ( 0.00000 -0.01190 0.00000 ) Ez ( 0.00000 0.00000 0.07927 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 80.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.193E-08 iter # 2 total cpu time : 82.9 secs av.it.: 11.0 thresh= 2.489E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.814E-08 iter # 3 total cpu time : 84.5 secs av.it.: 8.0 thresh= 2.411E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.845E-08 iter # 4 total cpu time : 86.7 secs av.it.: 8.0 thresh= 1.687E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.080E-10 iter # 5 total cpu time : 88.5 secs av.it.: 9.0 thresh= 1.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.426E-11 iter # 6 total cpu time : 90.6 secs av.it.: 7.0 thresh= 7.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-12 iter # 7 total cpu time : 92.4 secs av.it.: 8.0 thresh= 1.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.752E-14 iter # 8 total cpu time : 94.3 secs av.it.: 7.0 thresh= 1.937E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.145E-15 iter # 9 total cpu time : 95.9 secs av.it.: 8.0 thresh= 4.632E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.434E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 97.8 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.193E-08 iter # 2 total cpu time : 99.6 secs av.it.: 11.0 thresh= 2.489E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.814E-08 iter # 3 total cpu time : 101.4 secs av.it.: 8.0 thresh= 2.411E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.845E-08 iter # 4 total cpu time : 103.4 secs av.it.: 8.0 thresh= 1.687E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.080E-10 iter # 5 total cpu time : 105.5 secs av.it.: 9.0 thresh= 1.755E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.426E-11 iter # 6 total cpu time : 107.2 secs av.it.: 7.0 thresh= 7.366E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.293E-12 iter # 7 total cpu time : 109.4 secs av.it.: 8.0 thresh= 1.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.752E-14 iter # 8 total cpu time : 111.1 secs av.it.: 7.0 thresh= 1.937E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.145E-15 iter # 9 total cpu time : 112.7 secs av.it.: 8.0 thresh= 4.632E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.434E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 114.5 secs av.it.: 6.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.855E-08 iter # 2 total cpu time : 116.6 secs av.it.: 11.0 thresh= 2.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.653E-07 iter # 3 total cpu time : 118.7 secs av.it.: 10.0 thresh= 4.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.686E-08 iter # 4 total cpu time : 120.5 secs av.it.: 10.0 thresh= 1.299E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.744E-10 iter # 5 total cpu time : 122.9 secs av.it.: 10.0 thresh= 1.935E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.720E-11 iter # 6 total cpu time : 125.0 secs av.it.: 11.0 thresh= 5.216E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.837E-13 iter # 7 total cpu time : 127.2 secs av.it.: 10.0 thresh= 8.268E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.858E-13 iter # 8 total cpu time : 129.2 secs av.it.: 10.0 thresh= 4.311E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.650E-15 iter # 9 total cpu time : 131.2 secs av.it.: 10.0 thresh= 5.148E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.113984704 0.000000000 0.000000000 ) ( 0.000000000 1.113984704 0.000000000 ) ( 0.000000000 0.000000000 1.206813399 ) Polarizability (a.u.)^3 Polarizability (A^3) 8.74 0.00 0.00 1.2949 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2949 0.0000 0.00 0.00 15.40 0.0000 0.0000 2.2815 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( -0.01190 0.00000 0.00000 ) Ey ( 0.00000 -0.01190 0.00000 ) Ez ( 0.00000 0.00000 0.07927 ) atom 2 O Ex ( -0.01190 0.00000 0.00000 ) Ey ( 0.00000 -0.01190 0.00000 ) Ez ( 0.00000 0.00000 0.07927 ) Effective charges (d P / du) in cartesian axis atom 1 O Px ( -0.01214 0.00000 0.00000 ) Py ( -0.00000 -0.01214 -0.00000 ) Pz ( -0.00000 -0.00000 0.07947 ) atom 2 O Px ( -0.01214 -0.00000 0.00000 ) Py ( 0.00000 -0.01214 0.00000 ) Pz ( -0.00000 0.00000 0.07947 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -4.443000 [THz] = -148.202533 [cm-1] freq ( 2) = -4.443000 [THz] = -148.202533 [cm-1] freq ( 3) = -3.420900 [THz] = -114.108925 [cm-1] freq ( 4) = -3.420900 [THz] = -114.108925 [cm-1] freq ( 5) = 1.471287 [THz] = 49.076865 [cm-1] freq ( 6) = 46.754066 [THz] = 1559.547788 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) [C_4h (4/m) ] magnetic point group: freq ( 1 - 1) = -148.2 [cm-1] --> ? freq ( 2 - 2) = -148.2 [cm-1] --> ? freq ( 3 - 3) = -114.1 [cm-1] --> ? freq ( 4 - 4) = -114.1 [cm-1] --> ? freq ( 5 - 5) = 49.1 [cm-1] --> ? freq ( 6 - 6) = 1559.5 [cm-1] --> A_1g X_1 M_1 R PHONON : 1m54.97s CPU 2m11.33s WALL INITIALIZATION: phq_setup : 1.80s CPU 1.83s WALL ( 1 calls) phq_init : 8.28s CPU 8.58s WALL ( 1 calls) phq_init : 8.28s CPU 8.58s WALL ( 1 calls) init_vloc : 0.03s CPU 0.04s WALL ( 1 calls) init_us_1 : 0.15s CPU 0.15s WALL ( 1 calls) newd : 0.18s CPU 0.18s WALL ( 1 calls) dvanqq : 4.32s CPU 4.33s WALL ( 1 calls) drho : 2.25s CPU 2.54s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 55.48s CPU 64.13s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 3.27s CPU 3.80s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.10s CPU 0.11s WALL ( 1 calls) phqscf : 45.06s CPU 51.87s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 45.06s CPU 51.87s WALL ( 1 calls) solve_linter : 44.83s CPU 51.61s WALL ( 3 calls) drhodv : 0.04s CPU 0.04s WALL ( 3 calls) add_zstar_ue : 0.00s CPU 0.01s WALL ( 3 calls) add_zstar_us : 0.18s CPU 0.18s WALL ( 3 calls) dynmat0 : 0.10s CPU 0.11s WALL ( 1 calls) dynmat_us : 0.07s CPU 0.08s WALL ( 1 calls) d2ionq : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.07s CPU 0.08s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 45.06s CPU 51.87s WALL ( 1 calls) solve_linter : 44.83s CPU 51.61s WALL ( 3 calls) solve_linter : 44.83s CPU 51.61s WALL ( 3 calls) dvqpsi_us : 0.40s CPU 0.40s WALL ( 9 calls) ortho : 0.29s CPU 0.28s WALL ( 63 calls) cgsolve : 35.69s CPU 35.85s WALL ( 63 calls) incdrhoscf : 3.72s CPU 3.74s WALL ( 63 calls) addusddens : 8.30s CPU 8.41s WALL ( 33 calls) vpsifft : 1.10s CPU 1.10s WALL ( 24 calls) dv_of_drho : 27.13s CPU 33.56s WALL ( 63 calls) mix_pot : 4.15s CPU 11.28s WALL ( 38 calls) newdq : 10.46s CPU 10.63s WALL ( 38 calls) adddvscf : 0.07s CPU 0.07s WALL ( 54 calls) drhodvus : 0.05s CPU 0.12s WALL ( 3 calls) dvqpsi_us : 0.40s CPU 0.40s WALL ( 9 calls) dvqpsi_us_on : 0.02s CPU 0.02s WALL ( 9 calls) cgsolve : 35.69s CPU 35.85s WALL ( 63 calls) ch_psi : 34.76s CPU 34.93s WALL ( 759 calls) ch_psi : 34.76s CPU 34.93s WALL ( 759 calls) h_psiq : 31.60s CPU 31.72s WALL ( 759 calls) last : 2.95s CPU 2.98s WALL ( 759 calls) h_psiq : 31.60s CPU 31.72s WALL ( 759 calls) firstfft : 16.70s CPU 16.74s WALL ( 6942 calls) secondfft : 10.45s CPU 10.57s WALL ( 6942 calls) add_vuspsi : 0.71s CPU 0.71s WALL ( 759 calls) incdrhoscf : 3.72s CPU 3.74s WALL ( 63 calls) drhodvus : 0.05s CPU 0.12s WALL ( 3 calls) General routines calbec : 2.14s CPU 2.09s WALL ( 1894 calls) fft : 18.20s CPU 19.76s WALL ( 2784 calls) ffts : 0.64s CPU 0.65s WALL ( 553 calls) fftw : 25.96s CPU 26.11s WALL ( 33984 calls) cinterpolate : 4.54s CPU 4.58s WALL ( 516 calls) davcio : 0.01s CPU 6.94s WALL ( 665 calls) write_rec : 0.05s CPU 0.97s WALL ( 41 calls) PHONON : 1m54.97s CPU 2m11.33s WALL This run was terminated on: 15:47:40 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/o2_nc.scf.out0000644000175000017500000017003312341332531020213 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:44:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Fixed quantization axis for GGA: 0.000000 0.000000 1.000000 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 996 358 88 47260 10158 1259 Max 997 359 90 47265 10167 1262 Sum 3985 1433 357 189047 40651 5041 Generating pointlists ... new r_m : 0.0954 (alat units) 0.9537 (a.u.) for type 1 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 12 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) nstep = 50 Noncollinear calculation without spin-orbit celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /home/espresso/SVN/espresso/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 -0.1156000 ) 2 O tau( 2) = ( 0.0000000 0.0000000 0.1156000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 189047 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 40651 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 2524, 12) NL pseudopotentials 0.31 Mb ( 1262, 16) Each V/rho on FFT grid 1.42 Mb ( 93312) Each G-vector array 0.36 Mb ( 47262) G-vector shells 0.01 Mb ( 1055) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.85 Mb ( 2524, 48) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.01 Mb ( 16, 2, 12) Arrays for rho mixing 11.39 Mb ( 93312, 8) Initial potential from superposition of free atoms starting charge 12.00000, renormalised to 12.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.915709 magnetization : 0.000000 0.000000 1.457855 magnetization/charge: 0.000000 0.000000 0.500000 polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.915709 magnetization : 0.000000 0.000000 1.457855 magnetization/charge: 0.000000 0.000000 0.500000 polar coord.: r, theta, phi [deg] : 1.457855 0.000000 360.000000 ============================================================================== Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.949361 magnetization : -0.000000 -0.000000 1.045895 magnetization/charge: -0.000000 -0.000000 0.354618 polar coord.: r, theta, phi [deg] : 1.045895 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.949361 magnetization : 0.000000 -0.000000 1.045895 magnetization/charge: 0.000000 -0.000000 0.354618 polar coord.: r, theta, phi [deg] : 1.045895 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 2.8 secs total energy = -63.43774832 Ry Harris-Foulkes estimate = -63.26609959 Ry estimated scf accuracy < 0.19833798 Ry total magnetization = 0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.09 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.0 negative rho (up, down): 3.996E-10 3.470E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.956264 magnetization : 0.000000 0.000000 0.654576 magnetization/charge: 0.000000 0.000000 0.221420 polar coord.: r, theta, phi [deg] : 0.654576 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.956264 magnetization : -0.000000 -0.000000 0.654576 magnetization/charge: -0.000000 -0.000000 0.221420 polar coord.: r, theta, phi [deg] : 0.654576 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 4.0 secs total energy = -63.50988199 Ry Harris-Foulkes estimate = -63.44575549 Ry estimated scf accuracy < 0.04543135 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.07 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 1.353E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953778 magnetization : 0.000000 0.000000 0.590528 magnetization/charge: 0.000000 0.000000 0.199923 polar coord.: r, theta, phi [deg] : 0.590528 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953778 magnetization : -0.000000 -0.000000 0.590528 magnetization/charge: -0.000000 -0.000000 0.199923 polar coord.: r, theta, phi [deg] : 0.590528 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 5.3 secs total energy = -63.51447246 Ry Harris-Foulkes estimate = -63.51345892 Ry estimated scf accuracy < 0.00158519 Ry total magnetization = 0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 2.063E-04 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953062 magnetization : 0.000000 0.000000 0.580523 magnetization/charge: 0.000000 0.000000 0.196583 polar coord.: r, theta, phi [deg] : 0.580523 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953062 magnetization : -0.000000 -0.000000 0.580523 magnetization/charge: -0.000000 -0.000000 0.196583 polar coord.: r, theta, phi [deg] : 0.580523 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 6.5 secs total energy = -63.51473360 Ry Harris-Foulkes estimate = -63.51469605 Ry estimated scf accuracy < 0.00003162 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.0 negative rho (up, down): 0.000E+00 3.751E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953273 magnetization : -0.000000 0.000000 0.577446 magnetization/charge: -0.000000 0.000000 0.195528 polar coord.: r, theta, phi [deg] : 0.577446 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953273 magnetization : 0.000000 0.000000 0.577446 magnetization/charge: 0.000000 0.000000 0.195528 polar coord.: r, theta, phi [deg] : 0.577446 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 7.8 secs total energy = -63.51475156 Ry Harris-Foulkes estimate = -63.51474032 Ry estimated scf accuracy < 0.00000435 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 3.0 negative rho (up, down): 2.640E-11 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953162 magnetization : -0.000000 0.000000 0.577163 magnetization/charge: -0.000000 0.000000 0.195439 polar coord.: r, theta, phi [deg] : 0.577163 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953162 magnetization : 0.000000 -0.000000 0.577163 magnetization/charge: 0.000000 -0.000000 0.195439 polar coord.: r, theta, phi [deg] : 0.577163 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 9.1 secs total energy = -63.51475384 Ry Harris-Foulkes estimate = -63.51475345 Ry estimated scf accuracy < 0.00000043 Ry total magnetization = 0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 3.0 negative rho (up, down): 9.627E-11 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953167 magnetization : 0.000000 0.000000 0.577032 magnetization/charge: 0.000000 0.000000 0.195394 polar coord.: r, theta, phi [deg] : 0.577032 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953167 magnetization : 0.000000 -0.000000 0.577032 magnetization/charge: 0.000000 -0.000000 0.195394 polar coord.: r, theta, phi [deg] : 0.577032 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 10.4 secs total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475397 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 3.0 negative rho (up, down): 1.329E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577020 magnetization/charge: 0.000000 0.000000 0.195391 polar coord.: r, theta, phi [deg] : 0.577020 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953164 magnetization : -0.000000 0.000000 0.577020 magnetization/charge: -0.000000 0.000000 0.195391 polar coord.: r, theta, phi [deg] : 0.577020 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 11.6 secs total energy = -63.51475399 Ry Harris-Foulkes estimate = -63.51475398 Ry estimated scf accuracy < 3.7E-10 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.09E-12, avg # of iterations = 3.0 negative rho (up, down): 1.859E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1156 charge : 2.953164 magnetization : 0.000000 0.000000 0.577019 magnetization/charge: 0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1156 charge : 2.953164 magnetization : -0.000000 0.000000 0.577019 magnetization/charge: -0.000000 0.000000 0.195390 polar coord.: r, theta, phi [deg] : 0.577019 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 12.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.5716 -30.2895 -19.3049 -17.4284 -12.2027 -12.1841 -12.1841 -11.3230 -10.1968 -10.1968 -5.7132 -5.7132 highest occupied level (ev): -5.7132 ! total energy = -63.51475398 Ry Harris-Foulkes estimate = -63.51475399 Ry estimated scf accuracy < 3.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.65879182 Ry hartree contribution = 45.62120129 Ry xc contribution = -13.63277639 Ry ewald contribution = -8.84438707 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.04266979 atom 2 type 1 force = 0.00000000 0.00000000 0.04266979 Total force = 0.060344 Total SCF correction = 0.000007 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -63.5147539846 Ry new trust radius = 0.0426697853 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.198669785 O 0.000000000 0.000000000 1.198669785 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 14.7 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 9.150E-11 8.801E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.928344 magnetization : 0.000000 0.000000 0.573875 magnetization/charge: 0.000000 0.000000 0.195973 polar coord.: r, theta, phi [deg] : 0.573875 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.928344 magnetization : -0.000000 -0.000000 0.573875 magnetization/charge: -0.000000 -0.000000 0.195973 polar coord.: r, theta, phi [deg] : 0.573875 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 16.1 secs total energy = -63.51273191 Ry Harris-Foulkes estimate = -63.51324111 Ry estimated scf accuracy < 0.00151573 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 negative rho (up, down): 1.098E-10 4.094E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927697 magnetization : -0.000000 -0.000000 0.574090 magnetization/charge: -0.000000 -0.000000 0.196089 polar coord.: r, theta, phi [deg] : 0.574090 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927697 magnetization : -0.000000 0.000000 0.574090 magnetization/charge: -0.000000 0.000000 0.196089 polar coord.: r, theta, phi [deg] : 0.574090 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 17.3 secs total energy = -63.51300713 Ry Harris-Foulkes estimate = -63.51295232 Ry estimated scf accuracy < 0.00009469 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 2.0 negative rho (up, down): 2.040E-10 2.571E-02 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927715 magnetization : 0.000000 0.000000 0.574460 magnetization/charge: 0.000000 0.000000 0.196215 polar coord.: r, theta, phi [deg] : 0.574460 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927715 magnetization : -0.000000 -0.000000 0.574460 magnetization/charge: -0.000000 -0.000000 0.196215 polar coord.: r, theta, phi [deg] : 0.574460 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 18.6 secs total energy = -63.51303404 Ry Harris-Foulkes estimate = -63.51301426 Ry estimated scf accuracy < 0.00001958 Ry total magnetization = 0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 2.0 negative rho (up, down): 1.663E-10 1.060E-02 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927717 magnetization : 0.000000 0.000000 0.574585 magnetization/charge: 0.000000 0.000000 0.196257 polar coord.: r, theta, phi [deg] : 0.574585 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927717 magnetization : 0.000000 -0.000000 0.574585 magnetization/charge: 0.000000 -0.000000 0.196257 polar coord.: r, theta, phi [deg] : 0.574585 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 19.8 secs total energy = -63.51303738 Ry Harris-Foulkes estimate = -63.51303762 Ry estimated scf accuracy < 0.00000091 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.59E-09, avg # of iterations = 3.0 negative rho (up, down): 1.531E-10 3.604E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927744 magnetization : -0.000000 -0.000000 0.574741 magnetization/charge: -0.000000 -0.000000 0.196308 polar coord.: r, theta, phi [deg] : 0.574741 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927744 magnetization : 0.000000 0.000000 0.574741 magnetization/charge: 0.000000 0.000000 0.196308 polar coord.: r, theta, phi [deg] : 0.574741 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 21.1 secs total energy = -63.51303748 Ry Harris-Foulkes estimate = -63.51303750 Ry estimated scf accuracy < 0.00000018 Ry total magnetization = -0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 3.0 negative rho (up, down): 1.368E-10 3.403E-04 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927762 magnetization : 0.000000 -0.000000 0.574787 magnetization/charge: 0.000000 -0.000000 0.196323 polar coord.: r, theta, phi [deg] : 0.574787 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927762 magnetization : 0.000000 0.000000 0.574787 magnetization/charge: 0.000000 0.000000 0.196323 polar coord.: r, theta, phi [deg] : 0.574787 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 22.3 secs total energy = -63.51303757 Ry Harris-Foulkes estimate = -63.51303754 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 negative rho (up, down): 1.308E-10 3.751E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927754 magnetization : -0.000000 -0.000000 0.574791 magnetization/charge: -0.000000 -0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574791 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927754 magnetization : 0.000000 0.000000 0.574791 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574791 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 23.6 secs total energy = -63.51303761 Ry Harris-Foulkes estimate = -63.51303758 Ry estimated scf accuracy < 1.4E-09 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 8 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.21E-11, avg # of iterations = 2.0 negative rho (up, down): 1.269E-10 1.072E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927751 magnetization : 0.000000 -0.000000 0.574792 magnetization/charge: 0.000000 -0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927751 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 24.9 secs total energy = -63.51303761 Ry Harris-Foulkes estimate = -63.51303761 Ry estimated scf accuracy < 1.1E-10 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 9 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 9.55E-13, avg # of iterations = 3.0 negative rho (up, down): 1.242E-10 1.072E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1199 charge : 2.927751 magnetization : 0.000000 0.000000 0.574792 magnetization/charge: 0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1199 charge : 2.927751 magnetization : -0.000000 0.000000 0.574792 magnetization/charge: -0.000000 0.000000 0.196325 polar coord.: r, theta, phi [deg] : 0.574792 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 26.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -30.6582 -29.3444 -19.6810 -17.7994 -12.1000 -11.8077 -11.8077 -11.2520 -9.8188 -9.8188 -6.0410 -6.0410 highest occupied level (ev): -6.0410 ! total energy = -63.51303761 Ry Harris-Foulkes estimate = -63.51303761 Ry estimated scf accuracy < 1.7E-12 Ry The total energy is the sum of the following terms: one-electron contribution = -84.78830818 Ry hartree contribution = 44.71420543 Ry xc contribution = -13.55677117 Ry ewald contribution = -9.88216369 Ry total magnetization = -0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.07591214 atom 2 type 1 force = 0.00000000 0.00000000 -0.07591214 Total force = 0.107356 Total SCF correction = 0.000005 number of scf cycles = 2 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5130376087 Ry CASE: energy _new > energy _old new trust radius = 0.0145002373 bohr new conv_thr = 1.0E-10 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.170500237 O 0.000000000 0.000000000 1.170500237 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 27.9 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 2.528E-10 4.145E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.944667 magnetization : -0.000000 0.000000 0.576709 magnetization/charge: -0.000000 0.000000 0.195849 polar coord.: r, theta, phi [deg] : 0.576709 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.944667 magnetization : 0.000000 0.000000 0.576709 magnetization/charge: 0.000000 0.000000 0.195849 polar coord.: r, theta, phi [deg] : 0.576709 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 29.3 secs total energy = -63.51519757 Ry Harris-Foulkes estimate = -63.51540064 Ry estimated scf accuracy < 0.00063752 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.0 negative rho (up, down): 2.264E-10 1.932E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945141 magnetization : 0.000000 0.000000 0.576730 magnetization/charge: 0.000000 0.000000 0.195824 polar coord.: r, theta, phi [deg] : 0.576730 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945141 magnetization : -0.000000 -0.000000 0.576730 magnetization/charge: -0.000000 -0.000000 0.195824 polar coord.: r, theta, phi [deg] : 0.576730 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 30.5 secs total energy = -63.51531147 Ry Harris-Foulkes estimate = -63.51528706 Ry estimated scf accuracy < 0.00004094 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 2.0 negative rho (up, down): 1.218E-10 1.552E-02 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945123 magnetization : 0.000000 -0.000000 0.576624 magnetization/charge: 0.000000 -0.000000 0.195790 polar coord.: r, theta, phi [deg] : 0.576624 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945123 magnetization : 0.000000 0.000000 0.576624 magnetization/charge: 0.000000 0.000000 0.195790 polar coord.: r, theta, phi [deg] : 0.576624 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 31.8 secs total energy = -63.51532334 Ry Harris-Foulkes estimate = -63.51531455 Ry estimated scf accuracy < 0.00000815 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.79E-08, avg # of iterations = 2.0 negative rho (up, down): 1.551E-10 5.661E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945108 magnetization : 0.000000 0.000000 0.576520 magnetization/charge: 0.000000 0.000000 0.195755 polar coord.: r, theta, phi [deg] : 0.576520 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945108 magnetization : -0.000000 0.000000 0.576520 magnetization/charge: -0.000000 0.000000 0.195755 polar coord.: r, theta, phi [deg] : 0.576520 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 33.0 secs total energy = -63.51532446 Ry Harris-Foulkes estimate = -63.51532460 Ry estimated scf accuracy < 0.00000030 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 3.0 negative rho (up, down): 1.804E-10 1.265E-03 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945089 magnetization : 0.000000 0.000000 0.576475 magnetization/charge: 0.000000 0.000000 0.195741 polar coord.: r, theta, phi [deg] : 0.576475 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945089 magnetization : -0.000000 -0.000000 0.576475 magnetization/charge: -0.000000 -0.000000 0.195741 polar coord.: r, theta, phi [deg] : 0.576475 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 34.3 secs total energy = -63.51532452 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 3.0 negative rho (up, down): 1.982E-10 9.109E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945086 magnetization : 0.000000 -0.000000 0.576448 magnetization/charge: 0.000000 -0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945086 magnetization : 0.000000 0.000000 0.576448 magnetization/charge: 0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 35.5 secs total energy = -63.51532463 Ry Harris-Foulkes estimate = -63.51532453 Ry estimated scf accuracy < 5.5E-09 Ry total magnetization = 0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 3.0 negative rho (up, down): 2.113E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1171 charge : 2.945090 magnetization : -0.000000 0.000000 0.576448 magnetization/charge: -0.000000 0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1171 charge : 2.945090 magnetization : 0.000000 -0.000000 0.576448 magnetization/charge: 0.000000 -0.000000 0.195732 polar coord.: r, theta, phi [deg] : 0.576448 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2506 -29.9577 -19.4343 -17.5558 -12.1682 -12.0510 -12.0510 -11.2992 -10.0631 -10.0631 -5.8286 -5.8286 highest occupied level (ev): -5.8286 ! total energy = -63.51532465 Ry Harris-Foulkes estimate = -63.51532464 Ry estimated scf accuracy < 7.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -86.00946567 Ry hartree contribution = 45.30671194 Ry xc contribution = -13.60608332 Ry ewald contribution = -9.20648761 Ry total magnetization = -0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00241175 atom 2 type 1 force = 0.00000000 0.00000000 -0.00241175 Total force = 0.003411 Total SCF correction = 0.000029 number of scf cycles = 3 number of bfgs steps = 1 energy old = -63.5147539846 Ry energy new = -63.5153246537 Ry CASE: energy _new < energy _old new trust radius = 0.0007757266 bohr new conv_thr = 2.4E-12 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.169724511 O 0.000000000 0.000000000 1.169724511 Writing output data file o2_nc_mol.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 38.5 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 1.0 negative rho (up, down): 2.166E-10 1.072E-05 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945524 magnetization : 0.000000 -0.000000 0.576498 magnetization/charge: 0.000000 -0.000000 0.195720 polar coord.: r, theta, phi [deg] : 0.576498 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945524 magnetization : -0.000000 0.000000 0.576498 magnetization/charge: -0.000000 0.000000 0.195720 polar coord.: r, theta, phi [deg] : 0.576498 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 40.4 secs total energy = -63.51532653 Ry Harris-Foulkes estimate = -63.51532670 Ry estimated scf accuracy < 0.00000051 Ry total magnetization = 0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 2 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.27E-09, avg # of iterations = 2.0 negative rho (up, down): 2.144E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : -0.000000 0.000000 0.576495 magnetization/charge: -0.000000 0.000000 0.195718 polar coord.: r, theta, phi [deg] : 0.576495 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : -0.000000 -0.000000 0.576495 magnetization/charge: -0.000000 -0.000000 0.195718 polar coord.: r, theta, phi [deg] : 0.576495 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 41.6 secs total energy = -63.51532663 Ry Harris-Foulkes estimate = -63.51532661 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 3 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 negative rho (up, down): 2.117E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576489 magnetization/charge: 0.000000 0.000000 0.195716 polar coord.: r, theta, phi [deg] : 0.576489 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : -0.000000 0.000000 0.576489 magnetization/charge: -0.000000 0.000000 0.195716 polar coord.: r, theta, phi [deg] : 0.576489 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 42.9 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532663 Ry estimated scf accuracy < 6.3E-09 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 4 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.26E-11, avg # of iterations = 2.0 negative rho (up, down): 2.117E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 0.000000 0.576486 magnetization/charge: 0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576486 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : -0.000000 0.000000 0.576486 magnetization/charge: -0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576486 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 44.1 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 2.0E-10 Ry total magnetization = -0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 5 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.66E-12, avg # of iterations = 3.0 negative rho (up, down): 2.116E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945536 magnetization : 0.000000 -0.000000 0.576484 magnetization/charge: 0.000000 -0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945536 magnetization : -0.000000 0.000000 0.576484 magnetization/charge: -0.000000 0.000000 0.195715 polar coord.: r, theta, phi [deg] : 0.576484 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 45.4 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 1.6E-11 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 6 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.36E-13, avg # of iterations = 2.0 negative rho (up, down): 2.112E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945535 magnetization : -0.000000 0.000000 0.576483 magnetization/charge: -0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945535 magnetization : 0.000000 -0.000000 0.576483 magnetization/charge: 0.000000 -0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 46.7 secs total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.2E-12 Ry total magnetization = -0.00 -0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 7 ecut= 45.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 negative rho (up, down): 2.112E-10 5.358E-06 ============================================================================== atom number 1 relative position : 0.0000 0.0000 -0.1170 charge : 2.945535 magnetization : -0.000000 0.000000 0.576483 magnetization/charge: -0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.0000 0.0000 0.1170 charge : 2.945535 magnetization : 0.000000 0.000000 0.576483 magnetization/charge: 0.000000 0.000000 0.195714 polar coord.: r, theta, phi [deg] : 0.576483 0.000000 360.000000 ============================================================================== total cpu time spent up to now is 47.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -31.2675 -29.9751 -19.4274 -17.5491 -12.1700 -12.0579 -12.0579 -11.3005 -10.0701 -10.0701 -5.8225 -5.8225 highest occupied level (ev): -5.8225 ! total energy = -63.51532664 Ry Harris-Foulkes estimate = -63.51532664 Ry estimated scf accuracy < 3.1E-14 Ry The total energy is the sum of the following terms: one-electron contribution = -86.04382250 Ry hartree contribution = 45.32334896 Ry xc contribution = -13.60748516 Ry ewald contribution = -9.18736794 Ry total magnetization = -0.00 0.00 2.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00013882 atom 2 type 1 force = 0.00000000 0.00000000 -0.00013882 Total force = 0.000196 Total SCF correction = 0.000000 bfgs converged in 4 scf cycles and 2 bfgs steps (criteria: energy < 1.0E-04, force < 1.0E-03) End of BFGS Geometry Optimization Final energy = -63.5153266389 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 -1.169724511 O 0.000000000 0.000000000 1.169724511 End final coordinates Writing output data file o2_nc_mol.save init_run : 1.46s CPU 1.49s WALL ( 1 calls) electrons : 40.74s CPU 41.05s WALL ( 4 calls) update_pot : 1.61s CPU 1.64s WALL ( 3 calls) forces : 3.51s CPU 3.53s WALL ( 4 calls) Called by init_run: wfcinit : 0.08s CPU 0.08s WALL ( 1 calls) potinit : 0.59s CPU 0.60s WALL ( 1 calls) Called by electrons: c_bands : 5.71s CPU 5.73s WALL ( 33 calls) sum_band : 12.59s CPU 12.62s WALL ( 33 calls) v_of_rho : 14.25s CPU 14.40s WALL ( 36 calls) newd : 6.39s CPU 6.44s WALL ( 36 calls) mix_rho : 2.28s CPU 2.30s WALL ( 33 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 67 calls) cegterg : 5.64s CPU 5.66s WALL ( 33 calls) Called by *egterg: h_psi : 4.81s CPU 4.83s WALL ( 114 calls) s_psi : 0.10s CPU 0.10s WALL ( 114 calls) g_psi : 0.02s CPU 0.03s WALL ( 80 calls) cdiaghg : 0.05s CPU 0.05s WALL ( 109 calls) Called by h_psi: add_vuspsi : 0.10s CPU 0.11s WALL ( 114 calls) General routines calbec : 0.18s CPU 0.18s WALL ( 151 calls) fft : 10.16s CPU 10.23s WALL ( 1706 calls) ffts : 0.31s CPU 0.32s WALL ( 276 calls) fftw : 3.97s CPU 3.97s WALL ( 5208 calls) interpolate : 2.29s CPU 2.29s WALL ( 276 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 5.77s CPU 5.82s WALL ( 7190 calls) PWSCF : 48.45s CPU 48.91s WALL This run was terminated on: 15:45:27 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/c.scf.out0000644000175000017500000005434712341332531017446 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:42:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 40 15 1683 362 82 Max 120 41 16 1684 368 83 Sum 475 163 61 6735 1459 331 Generating pointlists ... new r_m : 0.1786 (alat units) 1.2039 (a.u.) for type 1 bravais-lattice index = 2 lattice parameter (alat) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.740000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 Dense grid: 6735 G-vectors FFT dimensions: ( 27, 27, 27) Smooth grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 102, 8) NL pseudopotentials 0.01 Mb ( 51, 16) Each V/rho on FFT grid 0.08 Mb ( 5103) Each G-vector array 0.01 Mb ( 1684) G-vector shells 0.00 Mb ( 117) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 102, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 16, 2, 8) Arrays for rho mixing 0.62 Mb ( 5103, 8) Initial potential from superposition of free atoms starting charge 7.99992, renormalised to 8.00000 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 1.870572 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 1.872300 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 5.3 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.016493 magnetization : 0.000000 -0.000000 -0.000000 magnetization/charge: 0.000000 -0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.019098 magnetization : -0.000000 0.000000 -0.000000 magnetization/charge: -0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.3 secs total energy = -22.84021135 Ry Harris-Foulkes estimate = -22.90716074 Ry estimated scf accuracy < 0.12572138 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.022935 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.025525 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.4 secs total energy = -22.85121250 Ry Harris-Foulkes estimate = -22.85201618 Ry estimated scf accuracy < 0.00240122 Ry total magnetization = -0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-05, avg # of iterations = 3.0 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015055 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017290 magnetization : 0.000000 0.000000 0.000000 magnetization/charge: 0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.6 secs total energy = -22.85265108 Ry Harris-Foulkes estimate = -22.85268032 Ry estimated scf accuracy < 0.00008589 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015538 magnetization : 0.000000 -0.000000 -0.000000 magnetization/charge: 0.000000 -0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017961 magnetization : -0.000000 0.000000 0.000000 magnetization/charge: -0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.7 secs total energy = -22.85267857 Ry Harris-Foulkes estimate = -22.85268079 Ry estimated scf accuracy < 0.00000568 Ry total magnetization = 0.00 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-08, avg # of iterations = 2.7 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015391 magnetization : 0.000000 0.000000 -0.000000 magnetization/charge: 0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017777 magnetization : -0.000000 0.000000 0.000000 magnetization/charge: -0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.8 secs total energy = -22.85267985 Ry Harris-Foulkes estimate = -22.85267991 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = -0.00 0.00 -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.3 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015377 magnetization : 0.000000 -0.000000 -0.000000 magnetization/charge: 0.000000 -0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017753 magnetization : -0.000000 0.000000 0.000000 magnetization/charge: -0.000000 0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 0.9 secs total energy = -22.85267993 Ry Harris-Foulkes estimate = -22.85267993 Ry estimated scf accuracy < 3.9E-09 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 2.9 ============================================================================== atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 2.015355 magnetization : -0.000000 -0.000000 0.000000 magnetization/charge: -0.000000 -0.000000 0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== ============================================================================== atom number 2 relative position : 0.2500 0.2500 0.2500 charge : 2.017738 magnetization : -0.000000 0.000000 -0.000000 magnetization/charge: -0.000000 0.000000 -0.000000 polar coord.: r, theta, phi [deg] : 0.000000 360.000000 360.000000 ============================================================================== total cpu time spent up to now is 1.0 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.7827 -7.7827 10.6913 10.6913 12.4237 12.4237 12.4237 12.4237 k =-0.3750 0.3750-0.1250 ( 181 PWs) bands (ev): -5.5205 -5.5205 5.3916 5.3916 8.7413 8.7413 11.2474 11.2474 k = 0.3750-0.3750 0.6250 ( 180 PWs) bands (ev): -2.4638 -2.4638 0.5847 0.5847 8.9664 8.9664 9.5633 9.5633 k = 0.1250-0.1250 0.3750 ( 177 PWs) bands (ev): -6.6421 -6.6421 8.0492 8.0492 10.2077 10.2077 11.0840 11.0840 k =-0.1250 0.6250 0.1250 ( 184 PWs) bands (ev): -4.4058 -4.4058 5.6716 5.6716 7.8969 7.8969 8.2342 8.2342 k = 0.6250-0.1250 0.8750 ( 186 PWs) bands (ev): -0.4375 -0.4375 2.0554 2.0554 4.6832 4.6832 6.7284 6.7284 k = 0.3750 0.1250 0.6250 ( 183 PWs) bands (ev): -3.3480 -3.3480 3.3283 3.3283 6.8466 6.8466 9.0100 9.0100 k =-0.1250-0.8750 0.1250 ( 186 PWs) bands (ev): -1.2048 -1.2048 2.5837 2.5837 5.7349 5.7349 7.1641 7.1641 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.4319 -4.4319 2.4871 2.4871 10.5599 10.5599 10.5599 10.5599 k = 0.3750-0.3750 1.1250 ( 181 PWs) bands (ev): -1.4666 -1.4666 1.5721 1.5721 5.3846 5.3846 8.8837 8.8837 k = 0.1250-0.1250-0.1250 ( 172 PWs) bands (ev): -7.7827 -7.7827 10.6913 10.6913 12.4237 12.4237 12.4237 12.4237 k = 0.3750-0.3750 0.1250 ( 181 PWs) bands (ev): -5.5205 -5.5205 5.3916 5.3916 8.7413 8.7413 11.2474 11.2474 k =-0.3750 0.3750-0.6250 ( 180 PWs) bands (ev): -2.4638 -2.4638 0.5847 0.5847 8.9664 8.9664 9.5633 9.5633 k =-0.1250 0.1250-0.3750 ( 177 PWs) bands (ev): -6.6421 -6.6421 8.0492 8.0492 10.2077 10.2077 11.0840 11.0840 k = 0.1250-0.6250-0.1250 ( 184 PWs) bands (ev): -4.4058 -4.4058 5.6716 5.6716 7.8969 7.8969 8.2342 8.2342 k =-0.6250 0.1250-0.8750 ( 186 PWs) bands (ev): -0.4375 -0.4375 2.0554 2.0554 4.6832 4.6832 6.7284 6.7284 k =-0.3750-0.1250-0.6250 ( 183 PWs) bands (ev): -3.3480 -3.3480 3.3283 3.3283 6.8466 6.8466 9.0100 9.0100 k = 0.1250 0.8750-0.1250 ( 186 PWs) bands (ev): -1.2048 -1.2048 2.5837 2.5837 5.7349 5.7349 7.1641 7.1641 k = 0.3750-0.3750-0.3750 ( 177 PWs) bands (ev): -4.4319 -4.4319 2.4871 2.4871 10.5599 10.5599 10.5599 10.5599 k =-0.3750 0.3750-1.1250 ( 181 PWs) bands (ev): -1.4666 -1.4666 1.5721 1.5721 5.3846 5.3846 8.8837 8.8837 highest occupied level (ev): 12.4237 ! total energy = -22.85267993 Ry Harris-Foulkes estimate = -22.85267993 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 7.88013526 Ry hartree contribution = 1.91297397 Ry xc contribution = -7.07048687 Ry ewald contribution = -25.57530229 Ry total magnetization = 0.00 -0.00 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 7 iterations Writing output data file carbon.save init_run : 0.18s CPU 0.18s WALL ( 1 calls) electrons : 0.78s CPU 0.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.55s CPU 0.57s WALL ( 7 calls) sum_band : 0.14s CPU 0.15s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.03s CPU 0.03s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 300 calls) cegterg : 0.53s CPU 0.55s WALL ( 140 calls) Called by *egterg: h_psi : 0.38s CPU 0.39s WALL ( 533 calls) s_psi : 0.02s CPU 0.02s WALL ( 533 calls) g_psi : 0.01s CPU 0.00s WALL ( 373 calls) cdiaghg : 0.10s CPU 0.10s WALL ( 513 calls) Called by h_psi: add_vuspsi : 0.02s CPU 0.02s WALL ( 533 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 673 calls) fft : 0.05s CPU 0.05s WALL ( 241 calls) ffts : 0.00s CPU 0.00s WALL ( 60 calls) fftw : 0.28s CPU 0.31s WALL ( 17400 calls) interpolate : 0.01s CPU 0.01s WALL ( 60 calls) davcio : 0.00s CPU 0.00s WALL ( 20 calls) Parallel routines fft_scatter : 0.09s CPU 0.11s WALL ( 17701 calls) PWSCF : 1.09s CPU 1.12s WALL This run was terminated on: 15:42:34 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/si.scf.out0000644000175000017500000002353312341332531017630 0ustar mbamba Program PWSCF v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:42:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 22 845 845 140 Max 76 76 23 846 846 141 Sum 301 301 91 3383 3383 561 bravais-lattice index = 2 lattice parameter (alat) = 10.3500 a.u. unit-cell volume = 277.1795 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Non magnetic calculation with spin-orbit celldm(1)= 10.350000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.rel-pbe-rrkj.UPF MD5 check sum: ca11b4d55ae68281b492616f935c6016 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential Si 4.00 28.08550 Si( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 200, 8) NL pseudopotentials 0.02 Mb ( 100, 14) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 846) G-vector shells 0.00 Mb ( 75) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 200, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 14, 2, 8) Arrays for rho mixing 0.42 Mb ( 3456, 8) Initial potential from superposition of free atoms starting charge 7.99890, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.73845248 Ry Harris-Foulkes estimate = -15.75189503 Ry estimated scf accuracy < 0.05919573 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.74050211 Ry Harris-Foulkes estimate = -15.74052101 Ry estimated scf accuracy < 0.00285805 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.74072164 Ry Harris-Foulkes estimate = -15.74072666 Ry estimated scf accuracy < 0.00005152 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-07, avg # of iterations = 3.5 total cpu time spent up to now is 0.2 secs total energy = -15.74074838 Ry Harris-Foulkes estimate = -15.74074838 Ry estimated scf accuracy < 0.00000069 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.3 secs total energy = -15.74074860 Ry Harris-Foulkes estimate = -15.74074860 Ry estimated scf accuracy < 0.00000004 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-10, avg # of iterations = 2.5 total cpu time spent up to now is 0.3 secs total energy = -15.74074862 Ry Harris-Foulkes estimate = -15.74074862 Ry estimated scf accuracy < 4.2E-09 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-11, avg # of iterations = 2.5 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 417 PWs) bands (ev): -5.0080 -5.0080 2.1223 2.1223 5.2486 5.2486 5.2795 5.2795 k = 0.2500-0.2500 0.7500 ( 420 PWs) bands (ev): -3.1341 -3.1341 -0.3117 -0.3117 2.5528 2.5528 3.8516 3.8516 highest occupied level (ev): 5.2795 ! total energy = -15.74074862 Ry Harris-Foulkes estimate = -15.74074862 Ry estimated scf accuracy < 5.6E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 4.58222676 Ry hartree contribution = 1.13610077 Ry xc contribution = -4.80424160 Ry ewald contribution = -16.65483455 Ry convergence has been achieved in 7 iterations Writing output data file Si_pbe.save init_run : 0.06s CPU 0.06s WALL ( 1 calls) electrons : 0.23s CPU 0.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.16s CPU 0.17s WALL ( 8 calls) sum_band : 0.04s CPU 0.04s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 34 calls) cegterg : 0.16s CPU 0.16s WALL ( 16 calls) Called by *egterg: h_psi : 0.15s CPU 0.16s WALL ( 51 calls) g_psi : 0.00s CPU 0.00s WALL ( 33 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 47 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.00s WALL ( 51 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 51 calls) fft : 0.02s CPU 0.02s WALL ( 137 calls) fftw : 0.16s CPU 0.16s WALL ( 1776 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 1913 calls) PWSCF : 0.38s CPU 0.39s WALL This run was terminated on: 15:42:24 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/si.phG.out0000644000175000017500000003150112341332531017565 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:42:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 22 845 845 140 Max 76 76 23 846 846 141 Sum 301 301 91 3383 3383 561 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 10.3500 a.u. unit-cell volume = 277.1795 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 20.0000 Ry charge density cut-off = 80.0000 Ry convergence threshold = 1.0E-16 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) Non magnetic calculation with spin-orbit celldm(1)= 10.35000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 217.0756 ( 846 G-vectors) FFT grid: ( 24, 24, 24) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 PseudoPot. # 1 for Si read from file: /home/espresso/SVN/espresso/pseudo/Si.rel-pbe-rrkj.UPF MD5 check sum: e28a9805178671f3144ed3b85a040651 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 Mode symmetry, O_h (m-3m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2g G_25' G_5+ To be done Representation 2 3 modes -T_1u G_15 G_4- To be done Alpha used in Ewald sum = 0.8000 PHONON : 0.23s CPU 0.24s WALL Electric Fields Calculation iter # 1 total cpu time : 0.9 secs av.it.: 5.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.790E-07 iter # 2 total cpu time : 1.2 secs av.it.: 9.3 thresh= 6.921E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.014E-08 iter # 3 total cpu time : 1.5 secs av.it.: 9.3 thresh= 2.003E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.789E-09 iter # 4 total cpu time : 1.8 secs av.it.: 9.3 thresh= 6.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-11 iter # 5 total cpu time : 2.1 secs av.it.: 9.3 thresh= 3.721E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-14 iter # 6 total cpu time : 2.4 secs av.it.: 8.8 thresh= 1.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.437E-15 iter # 7 total cpu time : 2.7 secs av.it.: 9.3 thresh= 3.790E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.975E-18 End of electric fields calculation Dielectric constant in cartesian axis ( 23.239766114 0.000000000 0.000000000 ) ( 0.000000000 23.239766114 0.000000000 ) ( 0.000000000 0.000000000 23.239766114 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) atom 2 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 2.9 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-07 iter # 2 total cpu time : 3.3 secs av.it.: 9.8 thresh= 3.318E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-09 iter # 3 total cpu time : 3.6 secs av.it.: 9.5 thresh= 4.894E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.570E-10 iter # 4 total cpu time : 4.0 secs av.it.: 8.8 thresh= 1.253E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.297E-14 iter # 5 total cpu time : 4.3 secs av.it.: 9.5 thresh= 2.073E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.672E-15 iter # 6 total cpu time : 4.7 secs av.it.: 9.5 thresh= 4.090E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.356E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 4.9 secs av.it.: 4.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.844E-08 iter # 2 total cpu time : 5.2 secs av.it.: 9.7 thresh= 2.801E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.738E-09 iter # 3 total cpu time : 5.6 secs av.it.: 9.5 thresh= 6.114E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.795E-10 iter # 4 total cpu time : 5.9 secs av.it.: 8.7 thresh= 1.340E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.406E-14 iter # 5 total cpu time : 6.2 secs av.it.: 9.3 thresh= 2.899E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.328E-15 iter # 6 total cpu time : 6.5 secs av.it.: 9.5 thresh= 3.645E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.275E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 23.239766114 0.000000000 0.000000000 ) ( 0.000000000 23.239766114 0.000000000 ) ( 0.000000000 0.000000000 23.239766114 ) Effective charges (d Force / dE) in cartesian axis atom 1 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) atom 2 Si Ex ( -1.07989 0.00000 0.00000 ) Ey ( 0.00000 -1.07989 -0.00000 ) Ez ( 0.00000 -0.00000 -1.07989 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.307184 [THz] = 10.246545 [cm-1] freq ( 2) = 0.307184 [THz] = 10.246545 [cm-1] freq ( 3) = 0.307184 [THz] = 10.246545 [cm-1] freq ( 4) = 15.082887 [THz] = 503.110953 [cm-1] freq ( 5) = 15.082887 [THz] = 503.110953 [cm-1] freq ( 6) = 15.082887 [THz] = 503.110953 [cm-1] ************************************************************************** Mode symmetry, O_h (m-3m) point group: freq ( 1 - 3) = 10.2 [cm-1] --> T_1u G_15 G_4- I freq ( 4 - 6) = 503.1 [cm-1] --> T_2g G_25' G_5+ R PHONON : 6.46s CPU 6.56s WALL INITIALIZATION: phq_setup : 0.01s CPU 0.01s WALL ( 1 calls) phq_init : 0.03s CPU 0.03s WALL ( 1 calls) phq_init : 0.03s CPU 0.03s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.01s CPU 0.01s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 2.38s CPU 2.41s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.04s CPU 0.05s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) phqscf : 3.80s CPU 3.85s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 3.80s CPU 3.85s WALL ( 1 calls) solve_linter : 3.79s CPU 3.84s WALL ( 2 calls) drhodv : 0.01s CPU 0.01s WALL ( 2 calls) dynmat0 : 0.00s CPU 0.01s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 3.80s CPU 3.85s WALL ( 1 calls) solve_linter : 3.79s CPU 3.84s WALL ( 2 calls) solve_linter : 3.79s CPU 3.84s WALL ( 2 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 24 calls) ortho : 0.01s CPU 0.01s WALL ( 120 calls) cgsolve : 3.96s CPU 4.00s WALL ( 120 calls) incdrhoscf : 0.37s CPU 0.37s WALL ( 114 calls) vpsifft : 0.19s CPU 0.19s WALL ( 60 calls) dv_of_drho : 0.10s CPU 0.10s WALL ( 57 calls) mix_pot : 0.02s CPU 0.03s WALL ( 19 calls) psymdvscf : 0.98s CPU 0.98s WALL ( 12 calls) dvqpsi_us : 0.08s CPU 0.09s WALL ( 24 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 24 calls) cgsolve : 3.96s CPU 4.00s WALL ( 120 calls) ch_psi : 3.89s CPU 3.94s WALL ( 1235 calls) ch_psi : 3.89s CPU 3.94s WALL ( 1235 calls) h_psiq : 3.70s CPU 3.74s WALL ( 1235 calls) last : 0.18s CPU 0.20s WALL ( 1235 calls) h_psiq : 3.70s CPU 3.74s WALL ( 1235 calls) firstfft : 1.68s CPU 1.70s WALL ( 9076 calls) secondfft : 1.68s CPU 1.71s WALL ( 9076 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 1235 calls) incdrhoscf : 0.37s CPU 0.37s WALL ( 114 calls) General routines calbec : 0.18s CPU 0.18s WALL ( 2544 calls) fft : 0.08s CPU 0.08s WALL ( 644 calls) ffts : 0.00s CPU 0.00s WALL ( 36 calls) fftw : 3.95s CPU 3.98s WALL ( 43792 calls) davcio : 0.00s CPU 0.02s WALL ( 566 calls) write_rec : 0.02s CPU 0.03s WALL ( 21 calls) PHONON : 6.46s CPU 6.56s WALL This run was terminated on: 15:42:32 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/c.phG.out0000644000175000017500000003472312341332531017405 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:42:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 40 15 1683 362 82 Max 120 41 16 1684 368 83 Sum 475 163 61 6735 1459 331 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 2 lattice parameter (alat) = 6.7400 a.u. unit-cell volume = 76.5455 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 27.0000 Ry charge density cut-off = 300.0000 Ry convergence threshold = 1.0E-14 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) Noncollinear calculation without spin-orbit celldm(1)= 6.74000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 C 12.0107 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0107 tau( 2) = ( 0.25000 0.25000 0.25000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 24 Sym.Ops. (no q -> -q+G ) G cutoff = 345.2084 ( 1684 G-vectors) FFT grid: ( 27, 27, 27) G cutoff = 124.2750 ( 364 G-vectors) smooth grid: ( 15, 15, 15) number of k points= 20 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0468750 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0468750 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0468750 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0468750 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0937500 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0468750 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0468750 k( 11) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k( 12) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0468750 k( 13) = ( -0.3750000 0.3750000 -0.6250000), wk = 0.0468750 k( 14) = ( -0.1250000 0.1250000 -0.3750000), wk = 0.0468750 k( 15) = ( 0.1250000 -0.6250000 -0.1250000), wk = 0.0468750 k( 16) = ( -0.6250000 0.1250000 -0.8750000), wk = 0.0937500 k( 17) = ( -0.3750000 -0.1250000 -0.6250000), wk = 0.0937500 k( 18) = ( 0.1250000 0.8750000 -0.1250000), wk = 0.0468750 k( 19) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0156250 k( 20) = ( -0.3750000 0.3750000 -1.1250000), wk = 0.0468750 PseudoPot. # 1 for C read from file: /home/espresso/SVN/espresso/pseudo/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, T_d (-43m) point group: Electric field: Dielectric constant Born effective charges as d Force / d E Atomic displacements: There are 2 irreducible representations Representation 1 3 modes -T_2 G_15 P_4 To be done Representation 2 3 modes -T_2 G_15 P_4 To be done Alpha used in Ewald sum = 2.8000 PHONON : 0.60s CPU 0.63s WALL Electric Fields Calculation iter # 1 total cpu time : 2.7 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.236E-09 iter # 2 total cpu time : 3.9 secs av.it.: 12.4 thresh= 3.516E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.573E-11 iter # 3 total cpu time : 5.0 secs av.it.: 12.5 thresh= 3.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.268E-13 iter # 4 total cpu time : 6.2 secs av.it.: 12.6 thresh= 8.525E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.144E-15 End of electric fields calculation Dielectric constant in cartesian axis ( 5.756034659 -0.000000000 -0.000000000 ) ( -0.000000000 5.756034659 0.000000000 ) ( 0.000000000 0.000000000 5.756034659 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04192 -0.00000 -0.00000 ) Ey ( -0.00000 0.04192 -0.00000 ) Ez ( -0.00000 -0.00000 0.04192 ) atom 2 C Ex ( 0.04191 -0.00000 -0.00000 ) Ey ( -0.00000 0.04191 0.00000 ) Ez ( -0.00000 0.00000 0.04191 ) Representation # 1 modes # 1 2 3 Self-consistent Calculation iter # 1 total cpu time : 7.8 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08 iter # 2 total cpu time : 9.1 secs av.it.: 12.8 thresh= 1.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.163E-11 iter # 3 total cpu time : 10.3 secs av.it.: 12.6 thresh= 7.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-12 iter # 4 total cpu time : 11.5 secs av.it.: 11.9 thresh= 1.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.926E-14 iter # 5 total cpu time : 12.6 secs av.it.: 11.7 thresh= 1.981E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.248E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 4 5 6 Self-consistent Calculation iter # 1 total cpu time : 13.5 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.925E-08 iter # 2 total cpu time : 14.7 secs av.it.: 12.8 thresh= 1.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-11 iter # 3 total cpu time : 15.9 secs av.it.: 12.4 thresh= 7.133E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.703E-12 iter # 4 total cpu time : 17.1 secs av.it.: 11.8 thresh= 1.305E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.928E-14 iter # 5 total cpu time : 18.2 secs av.it.: 11.8 thresh= 1.982E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.240E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 5.756034659 -0.000000000 -0.000000000 ) ( -0.000000000 5.756034659 0.000000000 ) ( 0.000000000 0.000000000 5.756034659 ) Effective charges (d Force / dE) in cartesian axis atom 1 C Ex ( 0.04192 -0.00000 -0.00000 ) Ey ( -0.00000 0.04192 -0.00000 ) Ez ( -0.00000 -0.00000 0.04192 ) atom 2 C Ex ( 0.04191 -0.00000 -0.00000 ) Ey ( -0.00000 0.04191 0.00000 ) Ez ( -0.00000 0.00000 0.04191 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 0.520634 [THz] = 17.366489 [cm-1] freq ( 2) = 0.520634 [THz] = 17.366489 [cm-1] freq ( 3) = 0.520634 [THz] = 17.366489 [cm-1] freq ( 4) = 38.441297 [THz] = 1282.263638 [cm-1] freq ( 5) = 38.441297 [THz] = 1282.263638 [cm-1] freq ( 6) = 38.441297 [THz] = 1282.263638 [cm-1] ************************************************************************** Mode symmetry, T_d (-43m) [T_d (-43m) ] magnetic point group: freq ( 1 - 3) = 17.4 [cm-1] --> T_2 G_15 P_4 I+R freq ( 4 - 6) = 1282.3 [cm-1] --> T_2 G_15 P_4 I+R PHONON : 17.57s CPU 18.24s WALL INITIALIZATION: phq_setup : 0.02s CPU 0.02s WALL ( 1 calls) phq_init : 0.25s CPU 0.26s WALL ( 1 calls) phq_init : 0.25s CPU 0.26s WALL ( 1 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.09s CPU 0.09s WALL ( 1 calls) newd : 0.00s CPU 0.00s WALL ( 1 calls) dvanqq : 0.04s CPU 0.04s WALL ( 1 calls) drho : 0.12s CPU 0.13s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 5.38s CPU 5.59s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 0.54s CPU 0.55s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.02s CPU 0.03s WALL ( 1 calls) phqscf : 11.04s CPU 11.46s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) phqscf : 11.04s CPU 11.46s WALL ( 1 calls) solve_linter : 11.01s CPU 11.42s WALL ( 2 calls) drhodv : 0.03s CPU 0.03s WALL ( 2 calls) dynmat0 : 0.02s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) d2ionq : 0.00s CPU 0.00s WALL ( 1 calls) dynmat_us : 0.02s CPU 0.02s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 11.04s CPU 11.46s WALL ( 1 calls) solve_linter : 11.01s CPU 11.42s WALL ( 2 calls) solve_linter : 11.01s CPU 11.42s WALL ( 2 calls) dvqpsi_us : 0.26s CPU 0.27s WALL ( 240 calls) ortho : 0.11s CPU 0.12s WALL ( 900 calls) cgsolve : 11.07s CPU 11.55s WALL ( 900 calls) incdrhoscf : 0.70s CPU 0.73s WALL ( 900 calls) addusddens : 0.12s CPU 0.13s WALL ( 12 calls) vpsifft : 0.31s CPU 0.32s WALL ( 480 calls) dv_of_drho : 0.21s CPU 0.21s WALL ( 45 calls) mix_pot : 0.08s CPU 0.13s WALL ( 14 calls) psymdvscf : 0.55s CPU 0.55s WALL ( 10 calls) newdq : 0.17s CPU 0.16s WALL ( 14 calls) adddvscf : 0.03s CPU 0.04s WALL ( 660 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) dvqpsi_us : 0.26s CPU 0.27s WALL ( 240 calls) dvqpsi_us_on : 0.11s CPU 0.10s WALL ( 240 calls) cgsolve : 11.07s CPU 11.55s WALL ( 900 calls) ch_psi : 10.69s CPU 11.21s WALL ( 12386 calls) ch_psi : 10.69s CPU 11.21s WALL ( 12386 calls) h_psiq : 9.05s CPU 9.72s WALL ( 12386 calls) last : 1.59s CPU 1.45s WALL ( 12386 calls) h_psiq : 9.05s CPU 9.72s WALL ( 12386 calls) firstfft : 3.77s CPU 4.07s WALL ( 87387 calls) secondfft : 3.08s CPU 3.33s WALL ( 87387 calls) add_vuspsi : 0.49s CPU 0.50s WALL ( 12386 calls) incdrhoscf : 0.70s CPU 0.73s WALL ( 900 calls) drhodvus : 0.00s CPU 0.00s WALL ( 2 calls) General routines calbec : 1.29s CPU 1.16s WALL ( 30372 calls) fft : 0.35s CPU 0.35s WALL ( 898 calls) ffts : 0.02s CPU 0.02s WALL ( 634 calls) fftw : 6.68s CPU 7.17s WALL ( 409388 calls) cinterpolate : 0.09s CPU 0.10s WALL ( 372 calls) davcio : 0.01s CPU 0.10s WALL ( 4442 calls) write_rec : 0.02s CPU 0.04s WALL ( 16 calls) PHONON : 17.57s CPU 18.24s WALL This run was terminated on: 15:42:53 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/examples/example10/reference/o2.phG.out0000644000175000017500000004425512341332531017504 0ustar mbamba Program PHONON v.5.0.99 (svn rev. 10851) starts on 9Apr2014 at 15:43:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) Any further DFT definition will be discarded Please, verify this is what you really want file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 996 358 88 47260 10158 1259 Max 997 359 90 47265 10167 1262 Sum 3985 1433 357 189047 40651 5041 Generating pointlists ... new r_m : 0.0965 (alat units) 0.9650 (a.u.) for type 1 Calculation of q = 0.0000000 0.0000000 0.0000000 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 45.0000 Ry charge density cut-off = 500.0000 Ry convergence threshold = 1.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) celldm(1)= 10.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 O 15.9994 tau( 1) = ( -0.11697 0.00000 0.00000 ) 2 O 15.9994 tau( 2) = ( 0.11697 0.00000 0.00000 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 17 Sym.Ops. (with q -> -q+G ) G cutoff = 1266.5148 ( 47262 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 455.9453 ( 10158 G-vectors) smooth grid: ( 45, 45, 45) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 PseudoPot. # 1 for O read from file: /home/espresso/SVN/espresso/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_4h(4/mmm) point group: k=gamma and q=gamma tricks are used Electric field: Dielectric constant and polarizability Born effective charges in two ways Atomic displacements: There are 6 irreducible representations Representation 1 1 modes -A To be done Representation 2 1 modes -A To be done Representation 3 1 modes -A To be done Representation 4 1 modes - Calculated using symmetry Representation 5 1 modes - Calculated using symmetry Representation 6 1 modes - Calculated using symmetry Alpha used in Ewald sum = 2.8000 PHONON : 8.56s CPU 8.63s WALL Electric Fields Calculation iter # 1 total cpu time : 12.2 secs av.it.: 5.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-06 iter # 2 total cpu time : 14.7 secs av.it.: 8.0 thresh= 1.051E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.388E-07 iter # 3 total cpu time : 17.5 secs av.it.: 7.7 thresh= 4.887E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.161E-07 iter # 4 total cpu time : 20.1 secs av.it.: 6.0 thresh= 8.462E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.758E-09 iter # 5 total cpu time : 23.0 secs av.it.: 8.3 thresh= 6.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.801E-10 iter # 6 total cpu time : 25.8 secs av.it.: 8.0 thresh= 1.342E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.324E-11 iter # 7 total cpu time : 28.5 secs av.it.: 7.7 thresh= 3.639E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.662E-12 iter # 8 total cpu time : 31.3 secs av.it.: 7.7 thresh= 1.289E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.030E-14 iter # 9 total cpu time : 34.1 secs av.it.: 8.0 thresh= 2.834E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.235E-14 iter # 10 total cpu time : 36.7 secs av.it.: 8.0 thresh= 2.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.715E-15 iter # 11 total cpu time : 39.2 secs av.it.: 8.5 thresh= 6.095E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.028E-17 End of electric fields calculation Dielectric constant in cartesian axis ( 1.206783875 0.000000000 0.000000000 ) ( 0.000000000 1.114029548 0.000000000 ) ( 0.000000000 0.000000000 1.114029548 ) Polarizability (a.u.)^3 Polarizability (A^3) 15.39 0.00 0.00 2.2812 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 8.74 0.0000 0.0000 1.2954 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( 0.08108 0.00000 0.00000 ) Ey ( 0.00000 -0.00983 0.00000 ) Ez ( 0.00000 0.00000 -0.00983 ) atom 2 O Ex ( 0.08108 0.00000 0.00000 ) Ey ( 0.00000 -0.00983 0.00000 ) Ez ( 0.00000 0.00000 -0.00983 ) Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 42.9 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.282E-07 iter # 2 total cpu time : 43.8 secs av.it.: 10.5 thresh= 7.926E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.322E-06 iter # 3 total cpu time : 44.8 secs av.it.: 9.5 thresh= 1.150E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.348E-07 iter # 4 total cpu time : 45.8 secs av.it.: 9.5 thresh= 3.671E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.000E-09 iter # 5 total cpu time : 46.7 secs av.it.: 9.5 thresh= 5.477E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E-10 iter # 6 total cpu time : 47.7 secs av.it.: 9.5 thresh= 1.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.512E-12 iter # 7 total cpu time : 48.7 secs av.it.: 9.0 thresh= 2.348E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-12 iter # 8 total cpu time : 49.7 secs av.it.: 9.5 thresh= 1.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.106E-14 iter # 9 total cpu time : 50.7 secs av.it.: 9.5 thresh= 1.451E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-15 iter # 10 total cpu time : 51.6 secs av.it.: 10.0 thresh= 3.427E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.309E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 52.5 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.929E-07 iter # 2 total cpu time : 53.5 secs av.it.: 10.0 thresh= 7.020E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.586E-07 iter # 3 total cpu time : 54.4 secs av.it.: 7.0 thresh= 6.772E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-07 iter # 4 total cpu time : 55.3 secs av.it.: 7.0 thresh= 4.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.492E-09 iter # 5 total cpu time : 56.3 secs av.it.: 8.0 thresh= 4.992E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.279E-10 iter # 6 total cpu time : 57.2 secs av.it.: 7.0 thresh= 2.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-11 iter # 7 total cpu time : 58.1 secs av.it.: 7.5 thresh= 3.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.680E-13 iter # 8 total cpu time : 59.0 secs av.it.: 7.0 thresh= 5.177E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-14 iter # 9 total cpu time : 59.8 secs av.it.: 7.0 thresh= 1.327E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 60.8 secs av.it.: 5.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.929E-07 iter # 2 total cpu time : 61.7 secs av.it.: 10.0 thresh= 7.020E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.586E-07 iter # 3 total cpu time : 62.6 secs av.it.: 7.0 thresh= 6.772E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.233E-07 iter # 4 total cpu time : 63.5 secs av.it.: 7.0 thresh= 4.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.492E-09 iter # 5 total cpu time : 64.5 secs av.it.: 8.0 thresh= 4.992E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.279E-10 iter # 6 total cpu time : 65.4 secs av.it.: 7.0 thresh= 2.069E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-11 iter # 7 total cpu time : 66.3 secs av.it.: 7.5 thresh= 3.241E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.680E-13 iter # 8 total cpu time : 67.2 secs av.it.: 7.0 thresh= 5.177E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.762E-14 iter # 9 total cpu time : 68.1 secs av.it.: 7.0 thresh= 1.327E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Dielectric constant in cartesian axis ( 1.206783875 0.000000000 0.000000000 ) ( 0.000000000 1.114029548 0.000000000 ) ( 0.000000000 0.000000000 1.114029548 ) Polarizability (a.u.)^3 Polarizability (A^3) 15.39 0.00 0.00 2.2812 0.0000 0.0000 0.00 8.74 0.00 0.0000 1.2954 0.0000 0.00 0.00 8.74 0.0000 0.0000 1.2954 Effective charges (d Force / dE) in cartesian axis atom 1 O Ex ( 0.08108 0.00000 0.00000 ) Ey ( 0.00000 -0.00983 0.00000 ) Ez ( 0.00000 0.00000 -0.00983 ) atom 2 O Ex ( 0.08108 0.00000 0.00000 ) Ey ( 0.00000 -0.00983 0.00000 ) Ez ( 0.00000 0.00000 -0.00983 ) Effective charges (d P / du) in cartesian axis atom 1 O Px ( 0.08072 0.00000 0.00000 ) Py ( -0.00000 -0.00983 0.00000 ) Pz ( 0.00000 -0.00000 -0.00983 ) atom 2 O Px ( 0.08072 0.00000 -0.00000 ) Py ( -0.00000 -0.00983 -0.00000 ) Pz ( -0.00000 0.00000 -0.00983 ) Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -1.725969 [THz] = -57.572119 [cm-1] freq ( 2) = -1.725969 [THz] = -57.572119 [cm-1] freq ( 3) = -1.151021 [THz] = -38.393938 [cm-1] freq ( 4) = -1.151021 [THz] = -38.393936 [cm-1] freq ( 5) = 1.465794 [THz] = 48.893637 [cm-1] freq ( 6) = 46.759529 [THz] = 1559.730002 [cm-1] ************************************************************************** Mode symmetry, D_4h(4/mmm) point group: freq ( 1 - 1) = -57.6 [cm-1] --> ? freq ( 2 - 2) = -57.6 [cm-1] --> ? freq ( 3 - 3) = -38.4 [cm-1] --> ? freq ( 4 - 4) = -38.4 [cm-1] --> ? freq ( 5 - 5) = 48.9 [cm-1] --> ? freq ( 6 - 6) = 1559.7 [cm-1] --> A_1g X_1 M_1 R PHONON : 1m 4.91s CPU 1m 8.16s WALL INITIALIZATION: phq_setup : 1.50s CPU 1.51s WALL ( 1 calls) phq_init : 5.98s CPU 6.03s WALL ( 1 calls) phq_init : 5.98s CPU 6.03s WALL ( 1 calls) init_vloc : 0.03s CPU 0.04s WALL ( 1 calls) init_us_1 : 0.15s CPU 0.15s WALL ( 1 calls) newd : 0.13s CPU 0.13s WALL ( 1 calls) dvanqq : 2.93s CPU 2.93s WALL ( 1 calls) drho : 1.35s CPU 1.39s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 28.36s CPU 30.57s WALL ( 1 calls) dielec : 0.00s CPU 0.00s WALL ( 1 calls) zstar_eu : 2.60s CPU 2.79s WALL ( 1 calls) DYNAMICAL MATRIX: dynmat0 : 0.10s CPU 0.10s WALL ( 1 calls) phqscf : 25.38s CPU 26.15s WALL ( 1 calls) dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 25.38s CPU 26.15s WALL ( 1 calls) solve_linter : 25.24s CPU 25.99s WALL ( 3 calls) drhodv : 0.04s CPU 0.04s WALL ( 3 calls) add_zstar_ue : 0.00s CPU 0.01s WALL ( 3 calls) add_zstar_us : 0.09s CPU 0.10s WALL ( 3 calls) dynmat0 : 0.10s CPU 0.10s WALL ( 1 calls) dynmat_us : 0.07s CPU 0.07s WALL ( 1 calls) d2ionq : 0.03s CPU 0.03s WALL ( 1 calls) dynmat_us : 0.07s CPU 0.07s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) phqscf : 25.38s CPU 26.15s WALL ( 1 calls) solve_linter : 25.24s CPU 25.99s WALL ( 3 calls) solve_linter : 25.24s CPU 25.99s WALL ( 3 calls) dvqpsi_us : 0.25s CPU 0.24s WALL ( 18 calls) ortho : 0.11s CPU 0.12s WALL ( 128 calls) cgsolve : 15.69s CPU 15.73s WALL ( 128 calls) incdrhoscf : 1.38s CPU 1.38s WALL ( 128 calls) addusddens : 5.67s CPU 5.76s WALL ( 34 calls) vpsifft : 0.50s CPU 0.50s WALL ( 50 calls) dv_of_drho : 16.03s CPU 16.10s WALL ( 64 calls) mix_pot : 1.99s CPU 4.48s WALL ( 39 calls) newdq : 7.64s CPU 7.64s WALL ( 39 calls) adddvscf : 0.04s CPU 0.05s WALL ( 110 calls) drhodvus : 0.03s CPU 0.06s WALL ( 3 calls) dvqpsi_us : 0.25s CPU 0.24s WALL ( 18 calls) dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 18 calls) cgsolve : 15.69s CPU 15.73s WALL ( 128 calls) ch_psi : 15.38s CPU 15.43s WALL ( 1323 calls) ch_psi : 15.38s CPU 15.43s WALL ( 1323 calls) h_psiq : 14.29s CPU 14.31s WALL ( 1323 calls) last : 1.05s CPU 1.06s WALL ( 1323 calls) h_psiq : 14.29s CPU 14.31s WALL ( 1323 calls) firstfft : 7.83s CPU 7.95s WALL ( 6582 calls) secondfft : 4.91s CPU 4.82s WALL ( 6582 calls) add_vuspsi : 0.30s CPU 0.32s WALL ( 1323 calls) incdrhoscf : 1.38s CPU 1.38s WALL ( 128 calls) addusdbec : 0.06s CPU 0.06s WALL ( 140 calls) drhodvus : 0.03s CPU 0.06s WALL ( 3 calls) General routines calbec : 1.02s CPU 1.01s WALL ( 3402 calls) fft : 11.50s CPU 11.52s WALL ( 1899 calls) ffts : 0.37s CPU 0.36s WALL ( 306 calls) fftw : 12.45s CPU 12.36s WALL ( 16358 calls) cinterpolate : 2.15s CPU 2.17s WALL ( 262 calls) davcio : 0.02s CPU 2.60s WALL ( 1076 calls) write_rec : 0.05s CPU 0.26s WALL ( 42 calls) PHONON : 1m 4.91s CPU 1m 8.16s WALL This run was terminated on: 15:44:37 9Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= PHonon/PH/0000755000175000017500000000000012341332543010646 5ustar mbambaPHonon/PH/solve_e2.f900000644000175000017500000001702312341332530012703 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e2 !----------------------------------------------------------------------- ! ! Self consistent cycle to compute the second order derivatives ! of the wavefunctions with respect to electric fields ! USe kinds, ONLY : DP USE io_global, ONLY : stdout USE cell_base, ONLY : tpiba2 USE klist, ONLY : lgauss, wk, xk USE lsda_mod, ONLY : lsda, nspin USE gvect, ONLY : g USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE io_files, ONLY: prefix, iunigk USE buffers, ONLY: get_buffer USE ions_base, ONLY: nat USE uspp, ONLY: okvan, nkb, vkb USE uspp_param,ONLY : nhm USE wavefunctions_module, ONLY: evc USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : npwq, igkq, nksq USE control_ph, ONLY : convt, nmix_ph, alpha_mix, nbnd_occ, tr2_ph, & niter_ph, lgamma, rec_code, flmixdpot, rec_code_read USE units_ph, ONLY : lrwfc, iuwfc USE ramanm, ONLY : lrba2, iuba2, lrd2w, iud2w USE recover_mod, ONLY : read_rec, write_rec USE check_stop, ONLY: check_stop_now USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none real(DP) :: thresh, weight, avg_iter, dr2 ! convergence threshold for the solution of the ! linear system ! used for summation over k points ! average number of iterations ! convergence limit complex(DP) , pointer :: dvscfin (:,:,:), dvscfins (:,:,:) ! change of the scf potential (input) ! change of the scf potential (smooth) complex(DP) , allocatable :: dvscfout (:,:,:), dbecsum (:,:), & aux1 (:) ! change of the scf potential (output) ! auxiliary space ! auxiliary space logical :: exst ! used to open the recover file integer :: kter, iter0, ipol, ibnd, iter, ik, is, ig, iig, irr, ir, nrec, ios ! counter on iterations ! counter on perturbations ! counter on bands ! counter on iterations ! counter on k points ! counter on G vectors ! counter on g vectors ! counter on mesh points ! the record number ! integer variable for I/O control external ch_psi_all, cg_psi if (lsda) call errore ('solve_e2', ' LSDA not implemented', 1) if (okvan) call errore ('solve_e2', ' Ultrasoft PP not implemented', 1) call start_clock('solve_e2') allocate (dvscfin( dfftp%nnr, nspin, 6)) if (doublegrid) then allocate (dvscfins(dffts%nnr, nspin, 6)) else dvscfins => dvscfin endif allocate (dvscfout( dfftp%nnr , nspin, 6)) allocate (dbecsum( nhm*(nhm+1)/2, nat)) allocate (aux1(dffts%nnr)) convt=.FALSE. if (rec_code_read == -10) then ! restarting in Raman CALL read_rec(dr2, iter0, 6, dvscfin, dvscfins) else iter0 = 0 end if if (convt) goto 155 ! if (lgauss.or..not.lgamma) & call errore ('solve_e2', 'called in the wrong case', 1) ! ! The outside loop is over the iterations ! do kter = 1, niter_ph iter = kter + iter0 avg_iter = 0.d0 dvscfout (:,:,:) = (0.d0, 0.d0) dbecsum (:,:) = (0.d0, 0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_e2', 'reading igk', abs (ios) ) endif ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! if (nksq.gt.1) call get_buffer(evc, lrwfc, iuwfc, ik) npwq = npw call init_us_2 (npw, igk, xk (1, ik), vkb) ! ! compute the kinetic energy ! do ig = 1, npwq iig = igkq (ig) g2kin (ig) = ( (xk (1, ik) + g (1, iig) ) **2 + & (xk (2, ik) + g (2, iig) ) **2 + & (xk (3, ik) + g (3, iig) ) **2 ) * tpiba2 enddo ! ! The counter on the polarizations runs only on the 6 inequivalent ! indexes --see the comment on raman.F-- ! do ipol = 1, 6 nrec = (ipol - 1) * nksq + ik if (kter.eq.1) then dpsi (:,:) = (0.d0, 0.d0) else call davcio (dpsi, lrd2w, iud2w, nrec, -1) endif if (iter.eq.1) then dvscfin (:,:,:) = (0.d0, 0.d0) call davcio (dvpsi, lrba2, iuba2, nrec, -1) thresh = 1.0d-2 else call davcio (dvpsi, lrba2, iuba2, nrec, -1) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), aux1, +1) do ir = 1, dffts%nnr aux1 (ir) = aux1 (ir) * dvscfins (ir, 1, ipol) enddo call cft_wave (dvpsi (1, ibnd), aux1, -1) enddo thresh = min (0.1d0 * sqrt(dr2), 1.0d-2) endif call pcgreen (avg_iter, thresh, ik, et (1, ik) ) call davcio ( dpsi, lrd2w, iud2w, nrec, +1) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! weight = wk (ik) call incdrhoscf (dvscfout (1,1,ipol), weight, ik, & dbecsum (1, 1), dpsi) enddo ! on perturbations enddo ! on k points call mp_sum ( dbecsum, intra_bgrp_comm ) if (doublegrid) then do is = 1, nspin do ipol = 1, 6 call cinterpolate (dvscfout (1, is, ipol), & dvscfout (1, is, ipol), 1) enddo enddo endif ! call addusddense (dvscfout, dbecsum) ! ! After the loop over the perturbations we have the change of the pote ! for all the modes, and we symmetrize this potential ! call mp_sum ( dvscfout, inter_pool_comm ) do ipol = 1, 6 call dv_of_drho (0, dvscfout (1, 1, ipol), .false.) enddo call psyme2(dvscfout) ! ! Mixing with the old potential ! call mix_potential (2 * 6 * dfftp%nnr* nspin, dvscfout, dvscfin, & alpha_mix (kter), dr2, 6 * tr2_ph, iter, & nmix_ph, flmixdpot, convt) if (doublegrid) then do is = 1, nspin do ipol = 1, 6 call cinterpolate (dvscfin (1, is, ipol), & dvscfins (1, is, ipol), -1) enddo enddo end if write (6, "(//,5x,' iter # ',i3, & & ' av.it.: ',f5.1)") iter, avg_iter / (6.d0 * nksq) dr2 = dr2 / 6 write (6, "(5x,' thresh=',es10.3, ' alpha_mix = ',f6.3, & & ' |ddv_scf|^2 = ',es10.3 )") thresh, alpha_mix (kter), dr2 ! CALL flush_unit( stdout ) ! ! rec_code: state of the calculation ! rec_code=-10 to -19 Raman rec_code=-10 CALL write_rec('solve_e2..', irr, dr2, iter, convt, 6, dvscfin) if ( check_stop_now() ) call stop_smoothly_ph (.false.) if ( convt ) goto 155 enddo 155 continue deallocate (dvscfin ) if (doublegrid) deallocate (dvscfins ) deallocate (dvscfout ) deallocate (dbecsum ) deallocate (aux1 ) call stop_clock('solve_e2') return end subroutine solve_e2 PHonon/PH/syme2.f900000644000175000017500000000466612341332530012235 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine syme2 (dvsym) !------------------------------------------------------------------- ! ! This routine symmetrizes the second order derivative of a scalar ! funtion read in input, with respect to electric field perturbations. ! The function in input has only the six independent components. ! The correspondence between the six components and the matrix elements of ! the symmetric 3x3 tensor are given by the common variables: jab; a1j; a2j ! use kinds, only : DP USE fft_base, ONLY: dfftp USE symm_base, ONLY: nsym, s, ftau USE ramanm, ONLY: jab implicit none complex(DP) :: dvsym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, 6) complex(DP), allocatable :: aux (:,:,:,:) ! the function to symmetrize ! auxiliary space integer :: ix, jx, kx, ri, rj, rk, irot, ip, jp, lp, mp ! define a real-space point on the grid ! the rotated points ! counter on symmetries ! counter on polarizations if (nsym.eq.1) return allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 6)) do ip = 1, 6 call zcopy (dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, dvsym (1, 1, 1, ip), & 1, aux (1, 1, 1, ip), 1) enddo dvsym (:,:,:,:) = (0.d0, 0.d0) ! ! symmmetrize ! do kx = 1, dfftp%nr3 do jx = 1, dfftp%nr2 do ix = 1, dfftp%nr1 do irot = 1, nsym call ruotaijk(s (1, 1, irot), ftau (1, irot), ix, jx, kx, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ! ruotaijk finds the rotated of ix,jx,kx with the inverse of S ! do ip = 1, 3 do jp = 1, ip do lp = 1, 3 do mp = 1, 3 dvsym (ix, jx, kx, jab (ip, jp)) = & dvsym (ix, jx, kx, jab (ip, jp)) + & DBLE (s (ip, lp, irot))* & DBLE (s (jp, mp, irot))* & aux (ri, rj, rk, jab(lp, mp)) enddo enddo enddo enddo enddo enddo enddo enddo do ip = 1, 6 call dscal (2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, 1.d0 / DBLE (nsym), & dvsym (1, 1, 1, ip), 1) enddo deallocate (aux) return end subroutine syme2 PHonon/PH/rotate_and_add_dyn.f900000644000175000017500000000450612341332530014771 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rotate_and_add_dyn (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq) !----------------------------------------------------------------------- ! Rotates a dynamical matrix (phi) in crystal coordinates according ! to the specified symmetry operation and add the rotated matrix ! to phi2. phi is left unmodified. ! USE kinds, only : DP USE constants, ONLY : tpi implicit none ! input variables integer :: nat, isym, s (3, 3, 48), invs (48), irt (48, nat) ! number of atoms in the unit cell ! index of the symm.op. ! the symmetry operations ! index of the inverse operations ! index of the rotated atom complex(DP) :: phi (3, 3, nat, nat), phi2 (3, 3, nat, nat) ! the input dyn.mat. in crystal coordinates ! the rotated dyn.mat. in crystal coordinates real(DP) :: rtau (3, 48, nat), sxq (3) ! for eaxh atom and rotation gives the R vector !involved ! the rotated q involved in this sym.op. ! local variables integer :: na, nb, sna, snb, ism1, i, j, k, l ! counters on atoms ! indices of rotated atoms ! index of the inverse symm.op. ! generic counters real(DP) :: arg ! argument of the phase complex(DP) :: phase, work ism1 = invs (isym) do na = 1, nat do nb = 1, nat sna = irt (isym, na) snb = irt (isym, nb) arg = (sxq (1) * (rtau (1, isym, na) - rtau (1, isym, nb) ) & + sxq (2) * (rtau (2, isym, na) - rtau (2, isym, nb) ) + sxq (3) & * (rtau (3, isym, na) - rtau (3, isym, nb) ) ) * tpi phase = CMPLX(cos (arg), - sin (arg) ,kind=DP) do i = 1, 3 do j = 1, 3 work = CMPLX(0.d0, 0.d0,kind=DP) do k = 1, 3 do l = 1, 3 work = work + s (i, k, ism1) * s (j, l, ism1) * phi (k, l, na, nb) & * phase enddo enddo phi2 (i, j, sna, snb) = phi2 (i, j, sna, snb) + work enddo enddo enddo enddo ! return end subroutine rotate_and_add_dyn PHonon/PH/allocate_phq.f900000644000175000017500000001074612341332530013626 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_phq !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities needed for the linear ! response problem ! USE kinds, only : DP USE ions_base, ONLY : nat, ntyp => nsp USE klist, only : nks, nkstot USE wvfct, ONLY : nbnd, igk, npwx USE gvect, ONLY : ngm USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE fft_base, ONLY : dfftp USE wavefunctions_module, ONLY: evc USE spin_orb, ONLY : lspinorb USE becmod, ONLY: bec_type, becp, allocate_bec_type USE uspp, ONLY: okvan, nkb USE paw_variables, ONLY : okpaw USE uspp_param, ONLY: nhm USE ramanm, ONLY: ramtns, lraman USE qpoint, ONLY : nksq, eigqts, igkq, xk_col USE phus, ONLY : int1, int1_nc, int2, int2_so, int3, int3_nc, int3_paw, & int4, int4_nc, int5, int5_so, becsumort, dpqq, & dpqq_so, alphasum, alphasum_nc, becsum_nc, & becp1, alphap USE efield_mod, ONLY : zstareu, zstareu0, zstarue0, zstarue0_rec, zstarue USE eqv, ONLY : dpsi, evq, vlocq, dmuxc, dvpsi, eprec USE units_ph, ONLY : this_pcxpsi_is_on_file, this_dvkb3_is_on_file USE dynmat, ONLY : dyn00, dyn, dyn_rec, w2 USE modes, ONLY : u, rtau, npert, name_rap_mode, num_rap_mode USE control_ph, ONLY : lgamma USE el_phon, ONLY : el_ph_mat, elph USE freq_ph, ONLY : polar, nfs implicit none INTEGER :: ik, ipol ! ! allocate space for the quantities needed in the phonon program ! if (lgamma) then ! ! q=0 : evq and igkq are pointers to evc and igk ! evq => evc igkq => igk else ! ! q!=0 : evq, igkq are allocated and calculated at point k+q ! allocate (evq ( npwx*npol , nbnd)) allocate (igkq ( npwx)) endif ! allocate (dvpsi ( npwx*npol , nbnd)) allocate ( dpsi ( npwx*npol , nbnd)) ! allocate (vlocq ( ngm , ntyp)) allocate (dmuxc ( dfftp%nnr , nspin_mag , nspin_mag)) allocate (eprec ( nbnd, nksq) ) ! allocate (eigqts ( nat)) allocate (rtau ( 3, 48, nat)) allocate (u ( 3 * nat, 3 * nat)) allocate (dyn ( 3 * nat, 3 * nat)) allocate (dyn_rec ( 3 * nat, 3 * nat)) allocate (dyn00 ( 3 * nat, 3 * nat)) allocate (w2 ( 3 * nat)) allocate (name_rap_mode( 3 * nat)) allocate (num_rap_mode( 3 * nat )) allocate (npert ( 3 * nat)) ALLOCATE (xk_col(3, nkstot)) allocate (polar (3, 3, nfs)) allocate (zstareu (3, 3, nat)) allocate (zstareu0 (3, 3 * nat)) allocate (zstarue (3 , nat, 3)) allocate (zstarue0 (3 * nat, 3)) allocate (zstarue0_rec (3 * nat, 3)) name_rap_mode=' ' zstarue=0.0_DP zstareu0=(0.0_DP,0.0_DP) zstarue0=(0.0_DP,0.0_DP) zstarue0_rec=(0.0_DP,0.0_DP) if (okvan) then allocate (int1 ( nhm, nhm, 3, nat, nspin_mag)) allocate (int2 ( nhm , nhm , 3 , nat , nat)) if (okpaw) then allocate (becsumort ( nhm*(nhm+1)/2 , nat , nspin, 3*nat)) endif allocate (int4 ( nhm * (nhm + 1)/2, 3 , 3 , nat, nspin_mag)) allocate (int5 ( nhm * (nhm + 1)/2 , 3 , 3 , nat , nat)) allocate (dpqq( nhm, nhm, 3, ntyp)) IF (noncolin) THEN ALLOCATE(int1_nc( nhm, nhm, 3, nat, nspin)) ALLOCATE(int4_nc( nhm, nhm, 3, 3, nat, nspin)) ALLOCATE(becsum_nc( nhm*(nhm+1)/2, nat, npol, npol)) ALLOCATE(alphasum_nc( nhm*(nhm+1)/2, 3, nat, npol, npol)) IF (lspinorb) THEN ALLOCATE(int2_so( nhm, nhm, 3, nat , nat, nspin)) ALLOCATE(int5_so( nhm, nhm, 3, 3, nat , nat, nspin)) allocate(dpqq_so( nhm, nhm, nspin, 3, ntyp)) END IF END IF allocate (alphasum ( nhm * (nhm + 1)/2 , 3 , nat , nspin_mag)) allocate (this_dvkb3_is_on_file(nksq)) this_dvkb3_is_on_file(:)=.false. endif allocate (this_pcxpsi_is_on_file(nksq,3)) this_pcxpsi_is_on_file(:,:)=.false. ALLOCATE (becp1(nksq)) ALLOCATE (alphap(3,nksq)) DO ik=1,nksq call allocate_bec_type ( nkb, nbnd, becp1(ik) ) DO ipol=1,3 call allocate_bec_type ( nkb, nbnd, alphap(ipol,ik) ) ENDDO END DO CALL allocate_bec_type ( nkb, nbnd, becp ) if (elph) allocate (el_ph_mat( nbnd, nbnd, nksq, 3*nat)) allocate ( ramtns (3, 3, 3, nat) ) return end subroutine allocate_phq PHonon/PH/localdos.f900000644000175000017500000002126112341332530012764 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine localdos_paw (ldos, ldoss, becsum1, dos_ef) !----------------------------------------------------------------------- ! ! This routine compute the local and total density of state at Ef ! ! Note: this routine use psic as auxiliary variable. it should alread ! be defined ! ! NB: this routine works only with gamma ! ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ityp, ntyp => nsp USE ener, ONLY : ef USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY: invfft USE buffers, ONLY : get_buffer USE gvecs, ONLY : doublegrid, nls USE klist, ONLY : xk, wk, degauss, ngauss USE lsda_mod, ONLY : nspin, lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY : nbnd, npw, npwx, igk, et USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type USE wavefunctions_module, ONLY: evc, psic, psic_nc USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: upf, nh, nhm USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : iuwfc, lrwfc USE io_files, ONLY: iunigk USE mp_pools, ONLY : inter_pool_comm USE mp, ONLY : mp_sum implicit none complex(DP) :: ldos (dfftp%nnr, nspin_mag), ldoss (dffts%nnr, nspin_mag) ! output: the local density of states at Ef ! output: the local density of states at Ef without augmentation REAL(DP) :: becsum1 ((nhm * (nhm + 1))/2, nat, nspin_mag) ! output: the local becsum at ef real(DP) :: dos_ef ! output: the density of states at Ef ! ! local variables for Ultrasoft PP's ! integer :: ikb, jkb, ijkb0, ih, jh, na, ijh, nt ! counters complex(DP), allocatable :: becsum1_nc(:,:,:,:) TYPE(bec_type) :: becp ! ! local variables ! real(DP) :: weight, w1, wdelta ! weights real(DP), external :: w0gauss ! integer :: ik, is, ig, ibnd, j, is1, is2 ! counters integer :: ios ! status flag for i/o ! ! initialize ldos and dos_ef ! call start_clock ('localdos') IF (noncolin) THEN allocate (becsum1_nc( (nhm * (nhm + 1)) / 2, nat, npol, npol)) becsum1_nc=(0.d0,0.d0) ENDIF call allocate_bec_type (nkb, nbnd, becp) becsum1 (:,:,:) = 0.d0 ldos (:,:) = (0d0, 0.0d0) ldoss(:,:) = (0d0, 0.0d0) dos_ef = 0.d0 ! ! loop over kpoints ! if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) if (nksq > 1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter', 'reading igk', abs (ios) ) endif weight = wk (ik) ! ! unperturbed wfs in reciprocal space read from unit iuwfc ! if (nksq > 1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1, ik), vkb) ! call calbec ( npw, vkb, evc, becp) do ibnd = 1, nbnd_occ (ik) wdelta = w0gauss ( (ef-et(ibnd,ik)) / degauss, ngauss) / degauss w1 = weight * wdelta / omega ! ! unperturbed wf from reciprocal to real space ! IF (noncolin) THEN psic_nc = (0.d0, 0.d0) do ig = 1, npw psic_nc (nls (igk (ig)), 1 ) = evc (ig, ibnd) psic_nc (nls (igk (ig)), 2 ) = evc (ig+npwx, ibnd) enddo CALL invfft ('Smooth', psic_nc(:,1), dffts) CALL invfft ('Smooth', psic_nc(:,2), dffts) do j = 1, dffts%nnr ldoss (j, 1) = ldoss (j, 1) + & w1 * ( DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 + & DBLE(psic_nc(j,2))**2+AIMAG(psic_nc(j,2))**2) enddo IF (nspin_mag==4) THEN DO j = 1, dffts%nnr ! ldoss(j,2) = ldoss(j,2) + w1*2.0_DP* & (DBLE(psic_nc(j,1))* DBLE(psic_nc(j,2)) + & AIMAG(psic_nc(j,1))*AIMAG(psic_nc(j,2))) ldoss(j,3) = ldoss(j,3) + w1*2.0_DP* & (DBLE(psic_nc(j,1))*AIMAG(psic_nc(j,2)) - & DBLE(psic_nc(j,2))*AIMAG(psic_nc(j,1))) ldoss(j,4) = ldoss(j,4) + w1* & (DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 & -DBLE(psic_nc(j,2))**2-AIMAG(psic_nc(j,2))**2) ! END DO END IF ELSE psic (:) = (0.d0, 0.d0) do ig = 1, npw psic (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Smooth', psic, dffts) do j = 1, dffts%nnr ldoss (j, current_spin) = ldoss (j, current_spin) + & w1 * ( DBLE ( psic (j) ) **2 + AIMAG (psic (j) ) **2) enddo END IF ! ! If we have a US pseudopotential we compute here the becsum term ! w1 = weight * wdelta ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 1 do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc (ijh, na, is1, is2) = & becsum1_nc (ijh, na, is1, is2) + w1 * & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(ikb,is2,ibnd)) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * & DBLE (CONJG(becp%k(ikb,ibnd))*becp%k(ikb,ibnd) ) ENDIF ijh = ijh + 1 do jh = ih + 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc(ijh,na,is1,is2) = & becsum1_nc(ijh,na,is1,is2) + w1* & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(jkb,is2,ibnd) ) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * 2.d0 * & DBLE(CONJG(becp%k(ikb,ibnd))*becp%k(jkb,ibnd) ) END IF ijh = ijh + 1 enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo dos_ef = dos_ef + weight * wdelta enddo enddo if (doublegrid) then do is = 1, nspin_mag call cinterpolate (ldos (1, is), ldoss (1, is), 1) enddo else ldos (:,:) = ldoss (:,:) endif IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_becsum_so(becsum1_nc,becsum1,na) ELSE CALL transform_becsum_nc(becsum1_nc,becsum1,na) END IF END IF END DO END IF END DO END IF call addusldos (ldos, becsum1) ! ! Collects partial sums on k-points from all pools ! call mp_sum ( ldoss, inter_pool_comm ) call mp_sum ( ldos, inter_pool_comm ) call mp_sum ( dos_ef, inter_pool_comm ) call mp_sum ( becsum1, inter_pool_comm ) !check ! check =0.d0 ! do is=1,nspin_mag ! call fwfft('Dense',ldos(:,is),dfftp) ! check = check + omega* DBLE(ldos(nl(1),is)) ! call invfft('Dense',ldos(:,is),dfftp) ! end do ! WRITE( stdout,*) ' check ', check, dos_ef !check ! IF (noncolin) deallocate(becsum1_nc) call deallocate_bec_type(becp) call stop_clock ('localdos') return end subroutine localdos_paw PHonon/PH/do_phonon.f900000644000175000017500000000676212341332530013160 0ustar mbamba! ! Copyright (C) 2001-2013 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE do_phonon(auxdyn) !----------------------------------------------------------------------- ! ! ... This is the main driver of the phonon code. ! ... It assumes that the preparatory stuff has been already done. ! ... When the code calls this routine it has already read input ! ... decided which irreducible representations have to be calculated ! ... and it has set the variables that decide which work this routine ! ... will do. The parallel stuff has been already setup by the calling ! ... codes. This routine makes the two loops over ! ... the q points and the irreps and does only the calculations ! ... that have been decided by the driver routine. ! ... At a generic q, if necessary it recalculates the band structure ! ... calling pwscf again. ! ... Then it can calculate the response to an atomic displacement, ! ... the dynamical matrix at that q, and the electron-phonon ! ... interaction at that q. At q=0 it can calculate the linear response ! ... to an electric field perturbation and hence the dielectric ! ... constant, the Born effective charges and the polarizability ! ... at imaginary frequencies. ! ... At q=0, from the second order response to an electric field, ! ... it can calculate also the electro-optic and the raman tensors. ! USE disp, ONLY : nqs USE control_ph, ONLY : epsil, trans, qplot, only_init, & only_wfc USE el_phon, ONLY : elph, elph_mat, elph_simple IMPLICIT NONE ! CHARACTER (LEN=256), INTENT(IN) :: auxdyn INTEGER :: iq LOGICAL :: do_band, do_iq, setup_pw ! DO iq = 1, nqs ! CALL prepare_q(auxdyn, do_band, do_iq, setup_pw, iq) ! ! If this q is not done in this run, cycle ! IF (.NOT.do_iq) CYCLE ! ! If necessary the bands are recalculated ! IF (setup_pw) CALL run_nscf(do_band, iq) ! ! If only_wfc=.TRUE. the code computes only the wavefunctions ! IF (only_wfc) GOTO 100 ! ! Initialize the quantities which do not depend on ! the linear response of the system ! CALL initialize_ph() ! ! electric field perturbation ! IF (epsil) CALL phescf() ! ! IF only_init is .true. the code computes only the ! initialization parts. ! IF (only_init) GOTO 100 ! ! phonon perturbation ! IF ( trans ) THEN ! CALL phqscf() CALL dynmatrix_new(iq) ! END IF ! CALL rotate_dvscf_star(iq) ! ! electron-phonon interaction ! IF ( elph ) THEN ! IF ( .NOT. trans ) THEN ! CALL dvanqq() IF ( elph_mat ) THEN CALL ep_matrix_element_wannier() ELSE CALL elphon() END IF ! END IF ! IF ( elph_mat ) THEN CALL elphsum_wannier(iq) ELSEIF( elph_simple ) THEN CALL elphsum_simple() ELSE CALL elphsum() END IF ! END IF ! ! ... cleanup of the variables for the next q point ! 100 CALL clean_pw_ph(iq) ! END DO END SUBROUTINE do_phonon PHonon/PH/dvqpsi_us_only.f900000644000175000017500000002255112341332530014245 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvqpsi_us_only (ik, uact) !---------------------------------------------------------------------- ! ! This routine calculates dV_bare/dtau * psi for one perturbation ! with a given q. The displacements are described by a vector uact. ! The result is stored in dvpsi. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! This routine implements Eq. B29 of PRB 64, 235118 (2001). ! Only the contribution of the nonlocal potential is calculated here. ! ! USE kinds, only : DP USE cell_base, ONLY : tpiba USE gvect, ONLY : g USE klist, ONLY : xk USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : lsda, current_spin, isk, nspin USE spin_orb, ONLY : lspinorb USE wvfct, ONLY : nbnd, npwx, et USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: nh, nhm USE qpoint, ONLY : igkq, npwq, ikks, ikqs USE phus, ONLY : int1, int1_nc, int2, int2_so, alphap, becp1 USE eqv, ONLY : dvpsi USE control_ph, ONLY : lgamma implicit none ! ! The dummy variables ! integer :: ik ! input: the k point complex(DP) :: uact (3 * nat) ! input: the pattern of displacements ! ! And the local variables ! integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, ijkb0, & ikb, jkb, ih, jh, ipol, is, js, ijs ! counter on atoms ! counter on modes ! the point k ! the point k+q ! counter on G vectors ! auxiliary counter on G vectors ! counter on atomic types ! counter on bands ! auxiliary variable for counting ! counter on becp functions ! counter on becp functions ! counter on n index ! counter on m index ! counter on polarizations real(DP), parameter :: eps = 1.d-12 complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:), deff_nc(:,:,:,:) real(DP), allocatable :: deff(:,:,:) complex(DP), allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:) ! work space logical :: ok call start_clock ('dvqpsi_us_on') if (noncolin) then allocate (ps1_nc(nkb , npol, nbnd)) allocate (ps2_nc(nkb , npol, nbnd , 3)) allocate (deff_nc(nhm, nhm, nat, nspin)) else allocate (ps1 ( nkb , nbnd)) allocate (ps2 ( nkb , nbnd , 3)) allocate (deff(nhm, nhm, nat)) end if allocate (aux ( npwx)) ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) ! ! we first compute the coefficients of the vectors ! if (noncolin) then ps1_nc(:,:,:) = (0.d0, 0.d0) ps2_nc(:,:,:,:) = (0.d0, 0.d0) else ps1(:,:) = (0.d0, 0.d0) ps2(:,:,:) = (0.d0, 0.d0) end if do ibnd = 1, nbnd IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & deff_nc(ih,jh,na,ijs) * & alphap(ipol, ik)%nc(jkb,js,ibnd)* & uact(mu + ipol) ps2_nc(ikb,is,ibnd,ipol)= & ps2_nc(ikb,is,ibnd,ipol)+ & deff_nc(ih,jh,na,ijs) * & becp1(ik)%nc(jkb,js,ibnd) * & (0.d0,-1.d0) * uact(mu+ipol) * tpiba END DO END DO ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & deff(ih, jh, na) * & alphap(ipol, ik)%k(jkb, ibnd) * uact (mu + ipol) ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) +& deff(ih,jh,na)*becp1(ik)%k (jkb, ibnd) * & (0.0_DP,-1.0_DP) * uact (mu + ipol) * tpiba ENDIF IF (okvan) THEN IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & int1_nc(ih,jh,ipol,na,ijs) * & becp1(ik)%nc(jkb,js,ibnd)*uact(mu+ipol) END DO END DO ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & (int1 (ih, jh, ipol,na, current_spin) * & becp1(ik)%k (jkb, ibnd) ) * uact (mu +ipol) END IF END IF END IF ! uact>0 if (okvan) then do nb = 1, nat nu = 3 * (nb - 1) IF (noncolin) THEN IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)= & ps1_nc(ikb,is,ibnd)+ & int2_so(ih,jh,ipol,nb,na,ijs)* & becp1(ik)%nc(jkb,js,ibnd)*uact(nu+ipol) END DO END DO ELSE DO is=1,npol ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & int2(ih,jh,ipol,nb,na) * & becp1(ik)%nc(jkb,is,ibnd)*uact(nu+ipol) END DO END IF ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & (int2 (ih, jh, ipol, nb, na) * & becp1(ik)%k (jkb, ibnd) ) * uact (nu + ipol) END IF enddo endif ! okvan enddo ! ipol enddo ! jh enddo ! ih ijkb0 = ijkb0 + nh (nt) endif enddo ! na enddo ! nt enddo ! nbnd ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npwq, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx) else call zgemm ('N', 'N', npwq, nbnd, nkb, & (1.d0, 0.d0) , vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx) end if end if ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. IF (noncolin) THEN do ibnd = 1, nbnd ok = ok.or.(abs (ps2_nc (ikb, 1, ibnd, ipol) ).gt.eps).or. & (abs (ps2_nc (ikb, 2, ibnd, ipol) ).gt.eps) end do ELSE do ibnd = 1, nbnd ok = ok.or. (abs (ps2 (ikb, ibnd, ipol) ) .gt.eps) enddo ENDIF if (ok) then do ig = 1, npwq igg = igkq (ig) aux (ig) = vkb(ig, ikb) * (xk(ipol, ikq) + g(ipol, igg) ) enddo do ibnd = 1, nbnd IF (noncolin) THEN call zaxpy(npwq,ps2_nc(ikb,1,ibnd,ipol),aux,1,dvpsi(1,ibnd),1) call zaxpy(npwq,ps2_nc(ikb,2,ibnd,ipol),aux,1, & dvpsi(1+npwx,ibnd),1) ELSE call zaxpy (npwq, ps2(ikb,ibnd,ipol), aux, 1, dvpsi(1,ibnd), 1) END IF enddo endif enddo enddo deallocate (aux) IF (noncolin) THEN deallocate (ps2_nc) deallocate (ps1_nc) deallocate (deff_nc) ELSE deallocate (ps2) deallocate (ps1) deallocate (deff) END IF call stop_clock ('dvqpsi_us_on') return end subroutine dvqpsi_us_only PHonon/PH/rotate_dvscf_star.f900000644000175000017500000000357012341332530014703 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rotate_dvscf_star(iq_) !----------------------------------------------------------------------- ! ! ! Given dvscf or drho, this routine obtains dvscf or drho ! over the star{q} and writes it on a file. ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE ions_base, ONLY : ntyp => nsp, ityp USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs USE qpoint, ONLY : xq USE output, ONLY : fildrho, fildvscf USE dfile_star, ONLY : write_dfile_star, drho_star, dvscf_star !write_dfile_mq USE units_ph, ONLY : iudrho, iudvscf USE modes, ONLY : u INTEGER :: nq, isq (48), imq, iq_ LOGICAL :: opnd REAL(DP) :: sxq (3, 48) if(.not.drho_star%open.and..not.dvscf_star%open) return call start_clock('rotate_dvscf_star') ! ! Generates the star of q ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! ! Rotates and write drho_q* (to be improved) IF(drho_star%open) THEN INQUIRE (UNIT = iudrho, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudrho, STATUS='keep') CALL write_dfile_star(drho_star, fildrho, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), -1 ) ENDIF IF(dvscf_star%open) THEN INQUIRE (UNIT = iudvscf, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudvscf, STATUS='keep') CALL write_dfile_star(dvscf_star, fildvscf, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), iq_ ) ENDIF ! call stop_clock('rotate_dvscf_star') ! end subroutine rotate_dvscf_star PHonon/PH/phq_init.f900000644000175000017500000002322112341332530012775 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE phq_init() !---------------------------------------------------------------------------- ! ! This subroutine computes the quantities necessary to describe the ! local and nonlocal pseudopotential in the phononq program. ! In detail it computes: ! 0) initialize the structure factors ! a0) compute rhocore for each atomic-type if needed for nlcc ! a) The local potential at G-G'. Needed for the part of the dynamic ! matrix independent of deltapsi. ! b) The local potential at q+G-G'. Needed for the second ! second part of the dynamical matrix. ! c) The D coefficients for the US pseudopotential or the E_l parame ! of the KB pseudo. In the US case it prepares also the integrals ! qrad and qradq which are needed for computing Q_nm(G) and ! Q_nm(q+G) ! d) The functions vkb(k+G) needed for the part of the dynamical matrix ! independent of deltapsi. ! e) The becp functions for the k points ! e') The derivative of the becp term with respect to a displacement ! f) The functions vkb(k+q+G), needed for the linear system and the ! second part of the dynamical matrix. ! ! USE kinds, ONLY : DP USE cell_base, ONLY : bg, tpiba, tpiba2, omega USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau USE becmod, ONLY : calbec USE constants, ONLY : eps8, tpi USE gvect, ONLY : g, ngm USE klist, ONLY : xk USE lsda_mod, ONLY : lsda, current_spin, isk USE buffers, ONLY : get_buffer USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE atom, ONLY : msh, rgrid USE vlocal, ONLY : strf USE spin_orb, ONLY : lspinorb USE wvfct, ONLY : igk, g2kin, npwx, npw, nbnd, ecutwfc USE wavefunctions_module, ONLY : evc USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : upf USE eqv, ONLY : vlocq, evq, eprec USE phus, ONLY : becp1, alphap, dpqq, dpqq_so USE nlcc_ph, ONLY : nlcc_any, drc USE control_ph, ONLY : trans, zue, epsil, lgamma, all_done, nbnd_occ USE units_ph, ONLY : lrwfc, iuwfc USE qpoint, ONLY : xq, igkq, npwq, nksq, eigqts, ikks, ikqs USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der USE el_phon, ONLY : elph_mat, iunwfcwann, npwq_refolded, & kpq,g_kpq,igqg,xk_gamma, lrwfcr USE wannier_gw, ONLY : l_head ! IMPLICIT NONE ! ! ... local variables ! INTEGER :: nt, ik, ikq, ipol, ibnd, ikk, na, ig, irr, imode0 ! counter on atom types ! counter on k points ! counter on k+q points ! counter on polarizations ! counter on bands ! index for wavefunctions at k ! counter on atoms ! counter on G vectors INTEGER :: ikqg !for the case elph_mat=.true. REAL(DP) :: arg ! the argument of the phase COMPLEX(DP), ALLOCATABLE :: aux1(:,:) ! used to compute alphap COMPLEX(DP), EXTERNAL :: zdotc ! ! IF (all_done) RETURN ! CALL start_clock( 'phq_init' ) ! ALLOCATE( aux1( npwx*npol, nbnd ) ) ! DO na = 1, nat ! arg = ( xq(1) * tau(1,na) + & xq(2) * tau(2,na) + & xq(3) * tau(3,na) ) * tpi ! eigqts(na) = CMPLX( COS( arg ), - SIN( arg ) ,kind=DP) ! END DO ! ! ... a0) compute rhocore for each atomic-type if needed for nlcc ! IF ( nlcc_any ) CALL set_drhoc( xq, drc ) ! ! ... b) the fourier components of the local potential at q+G ! vlocq(:,:) = 0.D0 ! DO nt = 1, ntyp ! IF (upf(nt)%tcoulombp) then CALL setlocq_coul ( xq, upf(nt)%zp, tpiba2, ngm, g, omega, vlocq(1,nt) ) ELSE CALL setlocq( xq, rgrid(nt)%mesh, msh(nt), rgrid(nt)%rab, rgrid(nt)%r,& upf(nt)%vloc(1), upf(nt)%zp, tpiba2, ngm, g, omega, & vlocq(1,nt) ) END IF ! END DO ! IF ( nksq > 1 ) REWIND( iunigk ) ! ! ! only for electron-phonon coupling with wannier functions ! if(elph_mat) then ALLOCATE(kpq(nksq),g_kpq(3,nksq),igqg(nksq)) ALLOCATE (xk_gamma(3,nksq)) do ik=1,nksq xk_gamma(1:3,ik)=xk(1:3,ikks(ik)) enddo ! !first of all I identify q' in the list of xk such that ! (i) q' is in the set of xk ! (ii) k+q'+G=k+q ! and G is a G vector depending on k and q. ! call get_equivalent_kpq(xk_gamma,xq,kpq,g_kpq,igqg) endif DO ik = 1, nksq ! ikk = ikks(ik) ikq = ikqs(ik) ! IF ( lsda ) current_spin = isk( ikk ) ! ! ... g2kin is used here as work space ! CALL gk_sort( xk(1,ikk), ngm, g, ( ecutwfc / tpiba2 ), npw, igk, g2kin ) ! ! ... if there is only one k-point evc, evq, npw, igk stay in memory ! IF ( nksq > 1 ) WRITE( iunigk ) npw, igk ! IF ( lgamma ) THEN ! npwq = npw ! ELSE ! CALL gk_sort( xk(1,ikq), ngm, g, ( ecutwfc / tpiba2 ), & npwq, igkq, g2kin ) ! IF ( nksq > 1 ) WRITE( iunigk ) npwq, igkq ! IF ( ABS( xq(1) - ( xk(1,ikq) - xk(1,ikk) ) ) > eps8 .OR. & ABS( xq(2) - ( xk(2,ikq) - xk(2,ikk) ) ) > eps8 .OR. & ABS( xq(3) - ( xk(3,ikq) - xk(3,ikk) ) ) > eps8 ) THEN WRITE( stdout,'(/,5x,"k points #",i6," and ", & & i6,5x," total number ",i6)') ikk, ikq, nksq WRITE( stdout, '( 5x,"Expected q ",3f10.7)')(xq(ipol), ipol=1,3) WRITE( stdout, '( 5x,"Found ",3f10.7)')((xk(ipol,ikq) & -xk(ipol,ikk)), ipol = 1, 3) CALL errore( 'phq_init', 'wrong order of k points', 1 ) END IF ! END IF ! ! ... d) The functions vkb(k+G) ! CALL init_us_2( npw, igk, xk(1,ikk), vkb ) ! ! ... read the wavefunctions at k ! if(elph_mat) then call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk ) ! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1) else CALL get_buffer( evc, lrwfc, iuwfc, ikk ) endif ! ! ... e) we compute the becp terms which are used in the rest of ! ... the code ! CALL calbec (npw, vkb, evc, becp1(ik) ) ! ! ... e') we compute the derivative of the becp term with respect to an ! atomic displacement ! DO ipol = 1, 3 aux1=(0.d0,0.d0) DO ibnd = 1, nbnd DO ig = 1, npw aux1(ig,ibnd) = evc(ig,ibnd) * tpiba * ( 0.D0, 1.D0 ) * & ( xk(ipol,ikk) + g(ipol,igk(ig)) ) END DO IF (noncolin) THEN DO ig = 1, npw aux1(ig+npwx,ibnd)=evc(ig+npwx,ibnd)*tpiba*(0.D0,1.D0)*& ( xk(ipol,ikk) + g(ipol,igk(ig)) ) END DO END IF END DO CALL calbec (npw, vkb, aux1, alphap(ipol,ik) ) END DO ! ! !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT -test always read calculated wcf from non_scf calculation IF(acfdt_num_der) then CALL get_buffer( evq, lrwfc, iuwfc, ikq ) ELSE IF ( .NOT. lgamma ) & CALL get_buffer( evq, lrwfc, iuwfc, ikq ) ENDIF ELSE ! this is the standard treatment IF ( .NOT. lgamma .and..not. elph_mat )then CALL get_buffer( evq, lrwfc, iuwfc, ikq ) ELSEIF(.NOT. lgamma .and. elph_mat) then ! ! I read the wavefunction in real space and fwfft it ! ikqg = kpq(ik) call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npwq , igkq ) ! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1) call calculate_and_apply_phase(ik, ikqg, igqg, & npwq_refolded, g_kpq,xk_gamma, evq, .false.) ENDIF ENDIF !!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!! ! ! diagonal elements of the unperturbed Hamiltonian, ! needed for preconditioning ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ikq) + g (1, igkq(ig)) ) **2 + & (xk (2,ikq) + g (2, igkq(ig)) ) **2 + & (xk (3,ikq) + g (3, igkq(ig)) ) **2 ) * tpiba2 enddo aux1=(0.d0,0.d0) DO ig = 1, npwq aux1 (ig,1:nbnd_occ(ikk)) = g2kin (ig) * evq (ig, 1:nbnd_occ(ikk)) END DO IF (noncolin) THEN DO ig = 1, npwq aux1 (ig+npwx,1:nbnd_occ(ikk)) = g2kin (ig)* & evq (ig+npwx, 1:nbnd_occ(ikk)) END DO END IF DO ibnd=1,nbnd_occ(ikk) eprec (ibnd,ik) = 1.35d0 * zdotc(npwx*npol,evq(1,ibnd),1,aux1(1,ibnd),1) END DO ! END DO CALL mp_sum ( eprec, intra_bgrp_comm ) ! DEALLOCATE( aux1 ) ! CALL dvanqq() CALL drho() ! IF ( ( epsil .OR. zue .OR. l_head) .AND. okvan ) THEN CALL compute_qdipol(dpqq) IF (lspinorb) CALL compute_qdipol_so(dpqq, dpqq_so) CALL qdipol_cryst() END IF ! IF ( trans ) CALL dynmat0_new() ! CALL stop_clock( 'phq_init' ) ! RETURN ! END SUBROUTINE phq_init PHonon/PH/hdiag.f900000644000175000017500000000457112341332530012245 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine hdiag( max_iter, avg_iter, xk_, et_ ) ! ! Diagonalizes the unperturbed Hamiltonian in a non-selfconsistent way ! by Conjugate Gradient (band-by-band) ! USE kinds, ONLY : DP USE cell_base, ONLY: tpiba2 USE gvect, ONLY: g, gstart USE wvfct, ONLY: g2kin, igk, nbnd, npwx, npw USE uspp, ONLY: vkb, okvan USE noncollin_module, ONLY: npol USE wavefunctions_module,ONLY: evc USE ramanm, ONLY: eth_ns implicit none ! ! I/O variables: ! integer :: max_iter ! maximum number of iterations real(DP) :: avg_iter, xk_(3), et_(nbnd) ! iteration number in the diagonalization ! k-point ! eigenvalues of the diagonalization ! ! Local variables: ! REAL(DP) :: cg_iter ! number of iteration in CG INTEGER :: ig, ntry, notconv ! counter on G vectors ! number or repeated call to diagonalization in case of non convergence ! number of notconverged elements INTEGER, ALLOCATABLE :: btype(:) ! type of band: valence (1) or conduction (0) REAl(DP), ALLOCATABLE :: h_prec(:) ! preconditioning matrix (diagonal) call start_clock ('hdiag') allocate (h_prec( npwx), btype(nbnd)) btype(:) = 1 ! ! various initializations ! call init_us_2 (npw, igk, xk_, vkb) ! ! sets the kinetic energy ! do ig = 1, npw g2kin (ig) =((xk_ (1) + g (1, igk (ig) ) ) **2 + & (xk_ (2) + g (2, igk (ig) ) ) **2 + & (xk_ (3) + g (3, igk (ig) ) ) **2 ) * tpiba2 enddo ! ! Conjugate-Gradient diagonalization ! h_prec=1.0_DP do ig = 1, npw h_prec (ig) = max (1.d0, g2kin (ig) ) enddo ntry = 0 10 continue if (ntry > 0) then call rotate_wfc & ( npwx, npw, nbnd, gstart, nbnd, evc, npol, okvan, evc, et_ ) avg_iter = avg_iter + 1.d0 endif call ccgdiagg (npwx, npw, nbnd, npol, evc, et_, btype, h_prec, eth_ns, & max_iter, .true., notconv, cg_iter) avg_iter = avg_iter + cg_iter ntry = ntry + 1 if (ntry.le.5.and.notconv.gt.0) goto 10 deallocate (btype, h_prec) call stop_clock ('hdiag') return end subroutine hdiag PHonon/PH/d2ionq.f900000644000175000017500000001736312341332530012370 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, q, at, & bg, g, gg, ngm, gcutm, nmodes, u, dyn) !----------------------------------------------------------------------- ! ! This routine computes the contribution of the ions to the ! dynamical matrix. Both the real and reciprocal space terms ! are included. ! ! The original routine was from C. Bungaro. ! Revised 16 oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE io_global, ONLY : stdout USE kinds, only : DP USE constants, ONLY: e2, tpi, fpi USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none ! ! first the dummy variables ! integer :: nat, ntyp, ngm, ityp (nat), nmodes ! input: the number of atoms ! input: the number of types of atoms ! input: the number of G vectors ! input: the type of each atom ! input: the number of modes real(DP) :: tau (3, nat), g (3, ngm), gg (ngm), zv (ntyp), & at (3, 3), bg (3, 3), omega, alat, gcutm, q (3) ! input: the positions of the atoms ! input: the coordinates of g vectors ! input: the modulus of g vectors ! input: the charge of each type ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! input: the volume of the unit cell ! input: the length scale ! input: cut-off of g vectors ! input: the q vector complex(DP) :: dyn (3 * nat, nmodes), u (3 * nat, nmodes) ! output: the ionic part of the dyn. mat ! input: the pattern of the modes ! ! Local variables ! integer, parameter :: mxr = 100 ! the maximum number of r shells integer :: nu_i, nu_j, na, nb, nta, ntb, ng, nrm, nr, icart, & jcart, na_icart, na_jcart, nb_icart, nb_jcart ! counters real(DP) :: arg, argq, tpiba2, alpha, r (3, mxr), r2 (mxr), & dtau (3), rmax, rr, upperbound, charge, fac, df, d2f, ar, & gtq2, gt2, facq, qrg ! auxiliary variables complex(DP) :: dy1 (3 * nat, nmodes), dy2 (3 * nat, nmodes), & dy3 (3 * nat, nmodes), facg, fnat, work ! work spaces, factors real(DP), external :: qe_erfc call start_clock ('d2ionq') tpiba2 = (tpi / alat) **2 charge = 0.d0 do na = 1, nat charge = charge+zv (ityp (na) ) enddo ! ! choose alpha in order to have convergence in the sum over G ! upperbound is an upper bound for the error in the sum over G ! estimated for the energy (empirical trust!) ! alpha = 2.9d0 11 alpha = alpha - 0.1d0 if (alpha == 0.d0) call errore ('d2ionq', 'optimal alpha not found',1) upperbound = 2.d0 * charge**2 * sqrt (2.d0 * alpha / tpi) * & qe_erfc ( sqrt (tpiba2 * gcutm / 4.d0 / alpha) ) if (upperbound > 1.d-9) goto 11 WRITE( stdout, '(/5x,"Alpha used in Ewald sum = ",f8.4)') alpha dy1 (:,:) = (0.d0, 0.d0) dy2 (:,:) = (0.d0, 0.d0) dy3 (:,:) = (0.d0, 0.d0) ! ! G-space sums here ! do ng = 1, ngm ! ! The reciprocal space term has two contributions. The first one ! gtq2 = ( (g (1, ng) + q (1) ) **2 + (g (2, ng) + q (2) ) **2 + & (g (3, ng) + q (3) ) **2) * tpiba2 if (abs (gtq2) > 1.d-8) then facq = - e2*fpi * tpiba2 / omega * exp ( - gtq2 / alpha / 4.d0) / gtq2 else facq = 0.d0 endif do na = 1, nat nta = ityp (na) do nb = 1, nat ntb = ityp (nb) argq = tpi * ( (g (1, ng) + q (1) ) * (tau (1, na) - tau (1, nb) ) & + (g (2, ng) + q (2) ) * (tau (2, na) - tau (2, nb) ) & + (g (3, ng) + q (3) ) * (tau (3, na) - tau (3, nb) ) ) facg = facq * zv (nta) * zv (ntb) * CMPLX(cos (argq), sin (argq) ,kind=DP) do icart = 1, 3 nu_i = 3 * (na - 1) + icart do jcart = 1, 3 nu_j = 3 * (nb - 1) + jcart dy1 (nu_i, nu_j) = dy1 (nu_i, nu_j) + facg * (q (icart) + & g (icart, ng) ) * (q (jcart) + g (jcart, ng) ) enddo enddo enddo enddo ! ! the second term ! gt2 = gg (ng) * tpiba2 if (abs (gt2) > 1.d-8) then fac = - e2 * fpi * tpiba2 / omega * exp ( - gt2 / alpha / 4.d0) / gt2 else fac = 0.d0 endif do na = 1, nat nta = ityp (na) fnat = (0.d0, 0.d0) do nb = 1, nat ntb = ityp (nb) arg = tpi * ( (g (1, ng) ) * (tau (1, na) - tau (1, nb) ) + & (g (2, ng) ) * (tau (2, na) - tau (2, nb) ) + & (g (3, ng) ) * (tau (3, na) - tau (3, nb) ) ) facg = fac * zv (nta) * zv (ntb) * CMPLX(cos (arg), 0.d0,kind=DP) fnat = fnat + facg enddo do icart = 1, 3 nu_i = 3 * (na - 1) + icart do jcart = 1, 3 nu_j = 3 * (na - 1) + jcart dy2 (nu_i, nu_j) = dy2 (nu_i, nu_j) + fnat * g (icart, ng) & * g (jcart, ng) enddo enddo enddo enddo do nu_i = 1, nmodes do nu_j = 1, nmodes dy3 (nu_i, nu_j) = dy3 (nu_i, nu_j) + dy1 (nu_i, nu_j) - & dy2 (nu_i, nu_j) enddo enddo ! ! Then there is also a part in real space which is computed here. ! ... only by the node that contains G=0 ! if (gg (1) > 1.d-8) goto 100 ! rmax = 5.d0 / sqrt (alpha) / alat ! ! with this choice terms up to ZiZj*erfc(5) are counted (erfc(5)=2x10^-1 ! do na = 1, nat nta = ityp (na) do nb = 1, nat ntb = ityp (nb) do icart = 1, 3 dtau (icart) = tau (icart, na) - tau (icart, nb) enddo ! ! generates nearest-neighbors shells r(i)=R(i)-dtau(i) ! call rgen (dtau, rmax, mxr, at, bg, r, r2, nrm) do nr = 1, nrm rr = sqrt (r2 (nr) ) * alat ar = sqrt (alpha) * rr qrg = tpi * (q (1) * (r (1, nr) + dtau (1) ) + & q (2) * (r (2, nr) + dtau (2) ) + & q (3) * (r (3, nr) + dtau (3) ) ) d2f = (3.d0 * qe_erfc (ar) + sqrt (8.d0 / tpi) * ar * & (3.d0 + 2.d0 * ar**2) * exp ( - ar**2) ) / rr**5 df = ( - qe_erfc (ar) - sqrt (8.d0 / tpi) * ar * exp ( - ar**2) ) & / rr**3 do icart = 1, 3 na_icart = 3 * (na - 1) + icart nb_icart = 3 * (nb - 1) + icart do jcart = 1, 3 nb_jcart = 3 * (nb - 1) + jcart na_jcart = 3 * (na - 1) + jcart dy3 (na_icart, nb_jcart) = dy3 (na_icart, nb_jcart) + & e2 * zv (nta) * zv (ntb) * CMPLX(cos (qrg), sin (qrg),kind=DP)& * (d2f * alat * r (icart, nr) * alat * r (jcart, nr) ) dy3 (na_icart, na_jcart) = dy3 (na_icart, na_jcart) - & e2 * zv (nta) * zv (ntb) * (d2f * alat * r (icart, nr) *& alat * r (jcart, nr) ) enddo dy3 (na_icart, nb_icart) = dy3 (na_icart, nb_icart) + e2 * & zv (nta) * zv (ntb) * CMPLX(cos (qrg), sin (qrg) ,kind=DP) * df dy3 (na_icart, na_icart) = dy3 (na_icart, na_icart) - e2 * & zv (nta) * zv (ntb) * df enddo enddo enddo enddo 100 continue call mp_sum ( dy3, intra_bgrp_comm ) ! ! The dynamical matrix was computed in cartesian axis and now we put ! it on the basis of the modes ! dy3 = -dy3 ! CALL rotate_pattern_add(nat, u, dyn, dy3) ! call stop_clock ('d2ionq') return end subroutine d2ionq PHonon/PH/q2trans_fd.f900000644000175000017500000013502512341332530013233 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- PROGRAM q2trans !---------------------------------------------------------------------------- ! ! q2r.x: ! reads force constant matrices C(q) produced by the phonon code ! for a grid of q-points, calculates the corresponding set of ! interatomic force constants (IFC), C(R) ! ! Input data: Namelist "input" ! fildyn : input file name (character, must be specified) ! "fildyn"0 contains information on the q-point grid ! "fildyn"1-N contain force constants C_n = C(q_n) ! for n=1,...N, where N is the number of q-points ! in the irreducible brillouin zone ! Normally this should be the same as specified ! on input to the phonon code ! In the non collinear/spin-orbit case the files ! produced by ph.x are in .xml format. In this case ! fildyn is the same as in the phonon code + the .xml ! extension. ! flfrc : output file containing the IFC in real space ! (character, must be specified) ! zasr : Indicates type of Acoustic Sum Rules used for the Born ! effective charges (character): ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the force-constants matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the IFC (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the IFC (the ! rotation axis is the direction of periodicity; it ! will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the IFC. ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! ! If a file "fildyn"0 is not found, the code will ignore variable "fildyn" ! and will try to read from the following cards the missing information ! on the q-point grid and file names: ! nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid ! nfile : number of files containing C(q_n), n=1,nfile ! followed by nfile cards: ! filin : name of file containing C(q_n) ! The name and order of files is not important as long as q=0 is the first ! USE iotk_module USE kinds, ONLY : DP USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE mp_world, ONLY : nproc, mpime, world_comm USE dynamicalq, ONLY : phiq, tau, ityp, zeu USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode_id, ionode, stdout USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail, & write_dyn_mat_header, write_ifc USE environment, ONLY : environment_start, environment_end use constants, only: pi, fpi, e2 ! IMPLICIT NONE ! INTEGER, PARAMETER :: ntypx = 10 REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nr1, nr2, nr3, nr(3) ! dimensions of the FFT grid formed by the q-point grid ! CHARACTER(len=20) :: crystal CHARACTER(len=256) :: fildyn, filin, filj, filf, flfrc, file_ifc CHARACTER(len=3) :: atm(ntypx) CHARACTER(LEN=6), EXTERNAL :: int_to_char ! LOGICAL :: lq, lrigid, lrigid1, lnogridinfo, xmldyn, ltrans CHARACTER (LEN=10) :: zasr, iasr INTEGER :: m1, m2, m3, m(3), l1, l2, l3, j1, j2, na1, na2, ipol, nn INTEGER :: nat, nq, ntyp, iq, icar, nfile, ifile, nqs, nq_log INTEGER :: na, nt, n1, n2, n3, nrx, ndummy, nb ! INTEGER :: gid, ibrav, ierr, nspin_mag, ios, idir ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: phid(:,:,:,:,:) REAL(DP), ALLOCATABLE :: ifc3(:,:,:,:,:,:,:), ifc(:,:,:,:,:), ifc0(:,:,:,:), frc(:,:,:,:,:,:,:), kfc(:,:,:), k00(:,:), k01(:,:) REAL(DP), ALLOCATABLE :: m_loc(:,:) ! REAL(DP) :: celldm(6), at(3,3), bg(3,3) REAL(DP) :: q(3,48), omega, xq, amass(ntypx), resi, sum1, sum2 REAL(DP) :: epsil(3,3), d1(3), dd1, d2(3), dd2 REAL(DP) :: amconv = 1.66042d-24/9.1095d-28*0.5d0 !12.0107 ! logical :: la2F, onedim LOGICAL, EXTERNAL :: has_xml INTEGER :: dimwan INTEGER :: nkpts INTEGER :: nrtot CHARACTER(256) :: fileout INTEGER :: i, j, ik, ir, nsize LOGICAL :: have_overlap, htype, noNA, readifc, dielec REAL :: fermi_energy INTEGER, ALLOCATABLE :: nk(:), ivr(:,:) REAL, ALLOCATABLE :: wr(:) COMPLEX, ALLOCATABLE :: rham(:,:,:), ovp(:,:,:) REAL, ALLOCATABLE :: r_rham(:,:,:), r_ovp(:,:,:) CHARACTER(600) :: attr, card INTEGER, PARAMETER :: & stdin = 5 ! NAMELIST / input / fildyn, flfrc, zasr, la2F, onedim, noNA, idir, fileout, readifc, file_ifc, nr1,nr2,nr3, nat, amass ! CALL mp_startup() CALL environment_start('Q2R') ! IF (ionode) CALL input_from_file ( ) ! fildyn = ' ' flfrc = ' ' zasr = 'no' ltrans = .true. onedim=.false. noNA=.true. idir=1 ! ifc=.false. ! la2F=.false. ! ! IF (ionode) READ ( 5, input, IOSTAT =ios ) CALL mp_bcast(ios, ionode_id, world_comm ) CALL errore('q2r','error reading input namelist', abs(ios)) ! ! Define IFCs for transport calculation (MBN, April 2009) ! ALLOCATE (ifc3(3,3,nat,nat,nr1,nr2,nr3) ) ALLOCATE (frc(nr1,nr2,nr3,3,3,nat,nat) ) allo_dir: SELECT CASE (idir) CASE(1) ALLOCATE (ifc(3,3,nat,nat,nr1) ) ALLOCATE (kfc(3*nat,3*nat,nr1/2+1) ) ALLOCATE (k00(3*nat*(nr1/2+1),3*nat*(nr1/2+1) ), k01(3*nat*(nr1/2+1),3*nat*(nr1/2+1) ) ) CASE(2) ALLOCATE (ifc(3,3,nat,nat,nr2) ) ALLOCATE (kfc(3*nat,3*nat,nr2/2+1) ) ALLOCATE (k00(3*nat*(nr2/2+1),3*nat*(nr2/2+1) ), k01(3*nat*(nr2/2+1),3*nat*(nr2/2+1) ) ) CASE(3) ALLOCATE (ifc(3,3,nat,nat,nr3) ) ALLOCATE (kfc(3*nat,3*nat,nr3/2+1) ) ALLOCATE (k00(3*nat*(nr3/2+1),3*nat*(nr3/2+1) ), k01(3*nat*(nr3/2+1),3*nat*(nr3/2+1) ) ) END SELECT allo_dir ALLOCATE (ifc0(3,3,nat,nat) ) ifc(:,:,:,:,:)=0.0 ifc0(:,:,:,:)=0.0 frc(:,:,:,:,:,:,:)=0.0 ifc3(:,:,:,:,:,:,:)=0.0 allocate (ityp(nat)) ! Read the IFCs from file filin=TRIM(file_ifc)//'.fc' OPEN(3,FILE=TRIM(filin)) READ(3,*) ntyp, nat do na=1,ntyp READ(3,*) end do do na=1,nat READ (3,*) ndummy, ityp(na) end do READ(3,*) dielec IF(dielec) THEN do i=1,3 READ(3,*) end do do na=1,nat READ(3,*) do i=1,3 READ(3,*) end do end do END IF READ (3,'(3i4)') ndummy,ndummy,ndummy do i=1,3 do j=1,3 do na=1,nat do nb=1,nat READ (3,*) do m1=1,nr1 do m2=1,nr2 do m3=1,nr3 READ (3,'(3i4,2x,1pe18.11)')ndummy,ndummy,ndummy,ifc3(i,j,na,nb,m1,m2,m3) end do end do end do end do end do end do end do CLOSE (3) ! Construct the IFC matrix with the correct symmetry for transport calculations direction: SELECT CASE (idir) CASE(1) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m1=1,nr1 DO m2=1,nr2 DO m3=1,nr3 ! for transport in one-dim systems IF(onedim) THEN IF(m2.eq.1.and.m3.eq.1) ifc(j1,j2,na1,na2,m1)=ifc3(j1,j2,na1,na2,m1,m2,m3) ENDIF ! for transport in 3-dim systems: sum on the plane perpendicular to the transport direction ifc(j1,j2,na1,na2,m1)=ifc(j1,j2,na1,na2,m1)+ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO nrx=nr1 CASE(2) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m2=1,nr2 DO m1=1,nr1 DO m3=1,nr3 ! for transport in one-dim systems IF(onedim) THEN IF(m1.eq.1.and.m3.eq.1) ifc(j1,j2,na1,na2,m2)=ifc3(j1,j2,na1,na2,m1,m2,m3) ENDIF ! for transport in 3-dim systems: sum on the plane perpendicular to the transport direction ifc(j1,j2,na1,na2,m2)=ifc(j1,j2,na1,na2,m2)+ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO nrx=nr2 CASE(3) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 ! for transport in one-dim systems IF(onedim) THEN IF(m1.eq.1.and.m2.eq.1) ifc(j1,j2,na1,na2,m3)=ifc3(j1,j2,na1,na2,m1,m2,m3) ENDIF ! for transport in 3-dim systems: sum on the plane perpendicular to the transport direction ifc(j1,j2,na1,na2,m3)=ifc(j1,j2,na1,na2,m3)+ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO nrx=nr3 END SELECT direction ! Correction for finite IFC in the center of the real space mesh IF(nrx > 1) THEN DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat ifc0(j1,j2,na1,na2)= ifc(j1,j2,na1,na2,nrx/2+1) END DO END DO END DO END DO DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m1=1,nrx ifc(j1,j2,na1,na2,m1)= ifc(j1,j2,na1,na2,m1)-ifc0(j1,j2,na1,na2) END DO END DO END DO END DO END DO ENDIF ! Impose the acoustic sum rule for the shifted IFC: the interatomic force of the atom on itself should be ! equal to minus the sum of all interatomic forces generated by all others atoms (action-reaction law!) ! eq. (82) in Gonze and Lee, PRB 55, 10355 (1997) DO j1=1,3 DO j2=1,3 DO na1=1,nat sum1=0.0 DO na2=1,nat IF(na1.ne.na2) sum1=sum1+ifc(j1,j2,na1,na2,1) END DO sum2=0.0 DO na2=1,nat DO m1=2,nrx sum2=sum2+ifc(j1,j2,na1,na2,m1) END DO END DO END DO END DO END DO ! Check the range of the IFC in the slab ! DO j1=1,3 ! DO j2=1,3 ! DO na1=1,nat ! DO m1=1,nrx ! WRITE(*,'(4I3,1x,1F12.6)') na1, j1, j2, m1, ifc(j1,j2,1,na1,m1) ! ENDDO ! ENDDO ! ENDDO ! ENDDO ! Write the IFC for heat transport. DO m1=1,nrx/2+1 DO na1=1,nat DO na2=1,nat DO j1=1,3 DO j2=1,3 kfc(3*(na1-1)+j1,3*(na2-1)+j2,m1) = ifc(j1,j2,na1,na2,m1) END DO END DO END DO END DO END DO ! define k00 DO i=1,3*nat*(nrx/2+1) DO j=1,3*nat*(nrx/2+1) k00(i,j)=0.0d0 END DO END DO DO m1=1,nrx/2+1 DO m2=m1,nrx/2+1 DO j1=1,3*nat DO j2=1,3*nat k00(3*nat*(m1-1)+j1,3*nat*(m2-1)+j2 ) = & amconv/SQRT(amass(ityp((j1-1)/3+1))*amass(ityp((j2-1)/3+1)))*kfc(j1,j2,m2-m1+1) END DO END DO END DO END DO DO i=1,3*nat*(nrx/2+1) DO j=1,i-1 k00(i,j)=k00(j,i) END DO END DO ! define k01 DO i=1,3*nat*(nrx/2+1) DO j=1,3*nat*(nrx/2+1) k01(i,j)=0.0d0 END DO END DO DO m1=1,nrx/2+1 DO m2=1,m1-1 DO j1=1,3*nat DO j2=1,3*nat k01(3*nat*(m1-1)+j1,3*nat*(m2-1)+j2 ) = & amconv/SQRT(amass(ityp((j1-1)/3+1))*amass(ityp((j2-1)/3+1)))*kfc(j1,j2,m2+(nrx/2+1)-m1+1) END DO END DO END DO END DO ! ! write to file ! nrtot=2 dimwan=3*nat*(nrx/2+1) nkpts=1 ALLOCATE (nk(3)) nk(:) = 1 nr(:) = 0 ALLOCATE( wr(nkpts) ) wr(:) = 1 ALLOCATE( ivr(3,nrtot) ) ALLOCATE( rham(dimwan,dimwan,nrtot) ) ALLOCATE( ovp(dimwan,dimwan,nrtot) ) ! extract submatrices for leads rham(:,:,1)=cmplx(K00(:,:),0.0) rham(:,:,2)=(0.0,0.0) ! 00 do i=1,36 write(77,'(36(1x,2f12.8))')(rham(i,j,1),j=1,36) end do ! 01 - 13 do i=13,24 do j=1,12 rham(i,j,2)=rham(i-12,j+24,1) end do end do ! 01 - 13 do i=25,36 do j=13,24 rham(i,j,2)=rham(i-24,j+12,1) end do end do ! 01 - 12 do i=25,36 do j=1,12 rham(i,j,2)=rham(i-24,j+12,1) end do end do do i=1,36 write(78,'(24(1x,2f12.8))')(rham(i,j,2),j=1,36) end do ! end extracting matrices rham(:,:,1)=cmplx(K00(:,:),0.0) rham(:,:,2)=cmplx(K01(:,:),0.0) vectors: SELECT CASE (idir) CASE(1) nr(1)=2 nr(2)=1 nr(3)=1 ivr(1,1)=0 ivr(2,1)=0 ivr(3,1)=0 ivr(1,2)=1 ivr(2,2)=0 ivr(3,2)=0 CASE(2) nr(1)=1 nr(2)=2 nr(3)=1 ivr(1,1)=0 ivr(2,1)=0 ivr(3,1)=0 ivr(1,2)=0 ivr(2,2)=1 ivr(3,2)=0 CASE(3) nr(1)=1 nr(2)=1 nr(3)=2 ivr(1,1)=0 ivr(2,1)=0 ivr(3,1)=0 ivr(1,2)=0 ivr(2,2)=0 ivr(3,2)=1 END SELECT vectors fermi_energy=0.0 have_overlap = .false. CALL iotk_open_write( stdout, FILE=TRIM(fileout)) CALL iotk_write_begin(stdout,"HAMILTONIAN") CALL iotk_write_attr( attr, "dimwann", dimwan, FIRST=.TRUE. ) CALL iotk_write_attr( attr, "nkpts", nkpts ) CALL iotk_write_attr( attr, "nk", nk ) CALL iotk_write_attr( attr, "nrtot", nrtot ) CALL iotk_write_attr( attr, "nr", nr ) CALL iotk_write_attr( attr, "have_overlap", have_overlap ) CALL iotk_write_attr( attr, "fermi_energy", fermi_energy ) CALL iotk_write_empty( stdout, "DATA", ATTR=attr) nsize=3*2 CALL iotk_write_attr( attr, "type", "integer", FIRST=.TRUE. ) CALL iotk_write_attr( attr, "size", nsize ) CALL iotk_write_attr( attr, "columns", 3 ) CALL iotk_write_attr( attr, "units", "crystal" ) CALL iotk_write_dat( stdout, "IVR", ivr, COLUMNS=3, ATTR=attr ) CALL iotk_write_attr( attr, "type", "real", FIRST=.TRUE. ) CALL iotk_write_attr( attr, "size", nkpts ) CALL iotk_write_dat( stdout, "WR", wr, ATTR=attr ) CALL iotk_write_begin(stdout,"RHAM") DO ir = 1, nrtot CALL iotk_write_dat(stdout,"VR"//TRIM(iotk_index(ir)), rham(:,:,ir)) ENDDO CALL iotk_write_end(stdout,"RHAM") CALL iotk_write_end(stdout,"HAMILTONIAN") CALL iotk_close_write( stdout ) ! CALL environment_end('Q2R') CALL mp_global_end() ! END PROGRAM q2trans ! !---------------------------------------------------------------------------- SUBROUTINE gammaq2r( nqtot, nat, nr1, nr2, nr3, at ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE INTEGER, INTENT(IN) :: nqtot, nat, nr1, nr2, nr3 REAL(DP), INTENT(IN) :: at(3,3) ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: gaminp(:,:,:,:,:), gamout(:,:,:,:,:) ! REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nsig = 10, isig, filea2F, nstar, count_q, nq, nq_log, iq, & icar, ipol, m1,m2,m3, m(3), nr(3), j1,j2, na1, na2, nn LOGICAL :: lq REAL(DP) :: deg, ef, dosscf REAL(DP) :: q(3,48), xq, resi character(len=14) :: name ! ALLOCATE (gaminp(3,3,nat,nat,48), gamout(nr1*nr2*nr3,3,3,nat,nat) ) ALLOCATE ( nc (nr1,nr2,nr3) ) write (stdout,*) write (stdout,*) ' Preparing gamma for a2F ' write (stdout,*) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 ! DO isig=1, nsig filea2F = 50 + isig write(name,"(A7,I2)") 'a2Fq2r.',filea2F IF (ionode) open(filea2F, file=name, STATUS = 'old', FORM = 'formatted') nc = 0 ! ! to pass to matdyn, for each isig, we read: degauss, Fermi energy and DOS ! DO count_q=1,nqtot ! IF (ionode) THEN READ(filea2F,*) deg, ef, dosscf READ(filea2F,*) nstar ENDIF CALL mp_bcast(deg, ionode_id, world_comm ) CALL mp_bcast(ef, ionode_id, world_comm ) CALL mp_bcast(dosscf, ionode_id, world_comm ) CALL mp_bcast(nstar, ionode_id, world_comm ) ! CALL read_gamma ( nstar, nat, filea2F, q, gaminp ) ! do nq = 1,nstar lq = .true. do ipol=1,3 xq = 0.0d0 do icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) end do lq = lq .AND. (ABS(NINT(xq) - xq) < eps) iq = NINT(xq) ! m(ipol)= mod(iq,nr(ipol)) + 1 if (m(ipol) < 1) m(ipol) = m(ipol) + nr(ipol) end do !ipol IF (.NOT.lq) CALL errore('init','q not allowed',1) ! if(nc(m(1),m(2),m(3)) == 0) then nc(m(1),m(2),m(3)) = 1 CALL TRASL( gamout, gaminp, nq, nr1, nr2, nr3, nat, m(1), m(2), m(3) ) else call errore('init',' nc already filled: wrong q grid or wrong nr',1) end if enddo ! stars for given q-point ENDDO ! q-points ! nq_log = SUM (nc) if (nq_log == nr1*nr2*nr3) then write (stdout,*) write (stdout,'(" Broadening = ",F10.3)') deg write (stdout,'(5x,a,i4)') ' q-space grid ok, #points = ',nq_log else call errore('init',' missing q-point(s)!',1) end if do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat call cfft3d ( gamout(:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) end do end do end do end do gamout = gamout / DBLE (nr1*nr2*nr3) ! IF (ionode) close(filea2F) ! filea2F = 60 + isig write(name,"(A10,I2)") 'a2Fmatdyn.',filea2F IF (ionode) THEN open(filea2F, file=name, STATUS = 'unknown') ! WRITE(filea2F,*) deg, ef, dosscf write(filea2F,'(3i4)') nr1, nr2, nr3 do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat write(filea2F,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 write(filea2F,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(gamout(nn,j1,j2,na1,na2)) END DO END DO END DO end do ! na2 end do ! na1 end do ! j2 end do ! j1 close(filea2F) ENDIF ! ionode resi = SUM ( ABS ( AIMAG( gamout ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',e12.7)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ENDDO ! DEALLOCATE (gaminp, gamout ) ! END SUBROUTINE gammaq2r ! !----------------------------------------------------------------------- subroutine read_gamma (nqs, nat, ifn, xq, gaminp) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm implicit none ! ! I/O variables integer, intent(in) :: nqs, nat, ifn real(DP), intent(out) :: xq(3,48) complex(DP), intent(out) :: gaminp(3,3,nat,nat,48) ! logical :: lrigid integer :: i, j, na, nb, nt, iq real(DP) :: phir(3),phii(3) CHARACTER(LEN=75) :: line ! ! Do iq=1,nqs IF (ionode) THEN READ(ifn,*) READ(ifn,*) READ(ifn,*) READ(ifn,'(11X,3F14.9)') (xq(i,iq),i=1,3) ! write(*,*) 'xq ',iq,(xq(i,iq),i=1,3) READ(ifn,*) END IF CALL mp_bcast(xq(:,iq), ionode_id, world_comm) do na=1,nat do nb=1,nat IF (ionode) read(ifn,*) i,j CALL mp_bcast(i, ionode_id, world_comm) CALL mp_bcast(j, ionode_id, world_comm) if (i.ne.na) call errore('read_gamma','wrong na read',na) if (j.ne.nb) call errore('read_gamma','wrong nb read',nb) do i=1,3 IF (ionode) read (ifn,*) (phir(j),phii(j),j=1,3) CALL mp_bcast(phir, ionode_id, world_comm) CALL mp_bcast(phii, ionode_id, world_comm) do j = 1,3 gaminp(i,j,na,nb,iq) = CMPLX(phir(j),phii(j),kind=DP) end do ! write(*,*) 'gaminp ',(gaminp(i,j,na,nb,iq),j=1,3) end do end do end do ! ENDDO RETURN ! end subroutine read_gamma ! !---------------------------------------------------------------------------- SUBROUTINE trasl( phid, phiq, nq, nr1, nr2, nr3, nat, m1, m2, m3 ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER, intent(in) :: nr1, nr2, nr3, m1, m2, m3, nat, nq COMPLEX(DP), intent(in) :: phiq(3,3,nat,nat,48) COMPLEX(DP), intent(out) :: phid(nr1,nr2,nr3,3,3,nat,nat) ! INTEGER :: j1,j2, na1, na2 ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat phid(m1,m2,m3,j1,j2,na1,na2) = & 0.5d0 * ( phiq(j1,j2,na1,na2,nq) + & CONJG(phiq(j2,j1,na2,na1,nq))) END DO END DO END DO END DO ! RETURN END SUBROUTINE trasl !---------------------------------------------------------------------- subroutine set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) !----------------------------------------------------------------------- ! ! Impose ASR - refined version by Nicolas Mounet ! USE kinds, ONLY : DP USE io_global, ONLY : stdout implicit none character(len=10) :: zasr integer ibrav,nr1,nr2,nr3,nr,m,p,k,l,q,r integer n,i,j,n1,n2,n3,na,nb,nat,axis,i1,j1,na1 ! real(DP) sum, zeu(3,3,nat) real(DP) tau(3,nat), zeu_new(3,3,nat) ! real(DP) zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer zeu_less(6*3),nzeu_less,izeu_less ! indices of vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) zeu_w(3,3,nat), zeu_x(3,3,nat),scal,norm2 ! temporary vectors and parameters ! Initialization. ! n is the number of sum rules to be considered (if zasr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' ! and (Oz) if axis='3') ! if((zasr.ne.'simple').and.(zasr.ne.'crystal').and.(zasr.ne.'one-dim') & .and.(zasr.ne.'zero-dim')) then call errore('q2r','invalid Acoustic Sum Rulei for Z*:' // zasr, 1) endif if(zasr.eq.'crystal') n=3 if(zasr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('q2r','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'zasr: rotational axis may be wrong' endif write(stdout,'("zasr rotation axis in 1D system= ",I4)') axis n=4 endif if(zasr.eq.'zero-dim') n=6 ! Acoustic Sum Rule on effective charges ! if(zasr.eq.'simple') then do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do else ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: " , F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo endif ! ! return end subroutine set_zasr ! !---------------------------------------------------------------------- SUBROUTINE set_asr (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout ! IMPLICIT NONE CHARACTER (LEN=10), intent(in) :: asr INTEGER, intent(in) :: nr1, nr2, nr3, nat, ibrav REAL(DP), intent(in) :: tau(3,nat) REAL(DP), intent(inout) :: frc(nr1,nr2,nr3,3,3,nat,nat), zeu(3,3,nat) ! INTEGER :: axis, n, i, j, na, nb, n1,n2,n3, m,p,k,l,q,r, i1,j1,na1 REAL(DP) :: zeu_new(3,3,nat) REAL(DP), ALLOCATABLE :: frc_new(:,:,:,:,:,:,:) type vector real(DP),pointer :: vec(:,:,:,:,:,:,:) end type vector ! type (vector) u(6*3*nat) ! These are the "vectors" associated with the sum rules on force-constants ! integer :: u_less(6*3*nat),n_less,i_less ! indices of the vectors u that are not independent to the preceding ones, ! n_less = number of such vectors, i_less = temporary parameter ! integer, allocatable :: ind_v(:,:,:) real(DP), allocatable :: v(:,:) ! These are the "vectors" associated with symmetry conditions, coded by ! indicating the positions (i.e. the seven indices) of the non-zero elements (there ! should be only 2 of them) and the value of that element. We do so in order ! to limit the amount of memory used. ! real(DP), allocatable :: w(:,:,:,:,:,:,:), x(:,:,:,:,:,:,:) ! temporary vectors and parameters real(DP) :: scal,norm2, sum ! real(DP) :: zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer :: zeu_less(6*3),nzeu_less,izeu_less ! indices of the vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) :: zeu_w(3,3,nat), zeu_x(3,3,nat) ! temporary vectors ! Initialization. n is the number of sum rules to be considered (if asr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' and (Oz) if axis='3') ! if((asr.ne.'simple').and.(asr.ne.'crystal').and.(asr.ne.'one-dim') & .and.(asr.ne.'zero-dim')) then call errore('set_asr','invalid Acoustic Sum Rule:' // asr, 1) endif ! if(asr.eq.'simple') then ! ! Simple Acoustic Sum Rule on effective charges ! do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do ! ! Simple Acoustic Sum Rule on force constants in real space ! do i=1,3 do j=1,3 do na=1,nat sum=0.0d0 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 sum=sum+frc(n1,n2,n3,i,j,na,nb) end do end do end do end do frc(1,1,1,i,j,na,na) = frc(1,1,1,i,j,na,na) - sum ! write(6,*) ' na, i, j, sum = ',na,i,j,sum end do end do end do ! return ! end if if(asr.eq.'crystal') n=3 if(asr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('set_asr','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'asr: rotational axis may be wrong' endif write(stdout,'("asr rotation axis in 1D system= ",I4)') axis n=4 endif if(asr.eq.'zero-dim') n=6 ! ! Acoustic Sum Rule on effective charges ! ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: ",F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo ! ! Acoustic Sum Rule on force constants ! ! ! generating the vectors of the orthogonal of the subspace to project ! the force-constants matrix on ! do k=1,18*nat allocate(u(k) % vec(nr1,nr2,nr3,3,3,nat,nat)) u(k) % vec (:,:,:,:,:,:,:)=0.0d0 enddo ALLOCATE (frc_new(nr1,nr2,nr3,3,3,nat,nat)) do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc_new(n1,n2,n3,i,j,na,nb)=frc(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! p=0 do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! translational acoustic sum rules p=p+1 u(p) % vec (:,:,:,i,j,na,:)=1.0d0 ! enddo enddo enddo ! if (n.eq.4) then do i=1,3 do na=1,nat ! These are the 3*nat vectors associated with the ! single rotational sum rule (1D system) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(axis,3)+1,na,nb)=-tau(MOD(axis+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(axis+1,3)+1,na,nb)=tau(MOD(axis,3)+1,nb) enddo ! enddo enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(j,3)+1,na,nb)=-tau(MOD(j+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(j+1,3)+1,na,nb)=tau(MOD(j,3)+1,nb) enddo ! enddo enddo enddo endif ! allocate (ind_v(9*nat*nat*nr1*nr2*nr3,2,7), v(9*nat*nat*nr1*nr2*nr3,2) ) m=0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 ! These are the vectors associated with the symmetry constraints q=1 l=1 do while((l.le.m).and.(q.ne.0)) if ((ind_v(l,1,1).eq.n1).and.(ind_v(l,1,2).eq.n2).and. & (ind_v(l,1,3).eq.n3).and.(ind_v(l,1,4).eq.i).and. & (ind_v(l,1,5).eq.j).and.(ind_v(l,1,6).eq.na).and. & (ind_v(l,1,7).eq.nb)) q=0 if ((ind_v(l,2,1).eq.n1).and.(ind_v(l,2,2).eq.n2).and. & (ind_v(l,2,3).eq.n3).and.(ind_v(l,2,4).eq.i).and. & (ind_v(l,2,5).eq.j).and.(ind_v(l,2,6).eq.na).and. & (ind_v(l,2,7).eq.nb)) q=0 l=l+1 enddo if ((n1.eq.MOD(nr1+1-n1,nr1)+1).and.(n2.eq.MOD(nr2+1-n2,nr2)+1) & .and.(n3.eq.MOD(nr3+1-n3,nr3)+1).and.(i.eq.j).and.(na.eq.nb)) q=0 if (q.ne.0) then m=m+1 ind_v(m,1,1)=n1 ind_v(m,1,2)=n2 ind_v(m,1,3)=n3 ind_v(m,1,4)=i ind_v(m,1,5)=j ind_v(m,1,6)=na ind_v(m,1,7)=nb v(m,1)=1.0d0/DSQRT(2.0d0) ind_v(m,2,1)=MOD(nr1+1-n1,nr1)+1 ind_v(m,2,2)=MOD(nr2+1-n2,nr2)+1 ind_v(m,2,3)=MOD(nr3+1-n3,nr3)+1 ind_v(m,2,4)=j ind_v(m,2,5)=i ind_v(m,2,6)=nb ind_v(m,2,7)=na v(m,2)=-1.0d0/DSQRT(2.0d0) endif enddo enddo enddo enddo enddo enddo enddo ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! Note that the vectors corresponding to symmetry constraints are already ! orthonormalized by construction. ! n_less=0 allocate (w(nr1,nr2,nr3,3,3,nat,nat), x(nr1,nr2,nr3,3,3,nat,nat)) do k=1,p w(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) do l=1,m ! call sp2(x,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)-scal*v(l,r) enddo enddo if (k.le.(9*nat)) then na1=MOD(k,nat) if (na1.eq.0) na1=nat j1=MOD((k-na1)/nat,3)+1 i1=MOD((((k-na1)/nat)-j1+1)/3,3)+1 else q=k-9*nat if (n.eq.4) then na1=MOD(q,nat) if (na1.eq.0) na1=nat i1=MOD((q-na1)/nat,3)+1 else na1=MOD(q,nat) if (na1.eq.0) na1=nat j1=MOD((q-na1)/nat,3)+1 i1=MOD((((q-na1)/nat)-j1+1)/3,3)+1 endif endif do q=1,k-1 r=1 do i_less=1,n_less if (u_less(i_less).eq.q) r=0 enddo if (r.ne.0) then call sp3(x,u(q) % vec (:,:,:,:,:,:,:), i1,na1,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) - scal* u(q) % vec (:,:,:,:,:,:,:) endif enddo call sp1(w,w,nr1,nr2,nr3,nat,norm2) if (norm2.gt.1.0d-16) then u(k) % vec (:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) / DSQRT(norm2) else n_less=n_less+1 u_less(n_less)=k endif enddo ! ! Projection of the force-constants "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules and symmetry contraints ! w(:,:,:,:,:,:,:)=0.0d0 do l=1,m call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)+scal*v(l,r) enddo enddo do k=1,p r=1 do i_less=1,n_less if (u_less(i_less).eq.k) r=0 enddo if (r.ne.0) then x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) + scal*u(k)%vec(:,:,:,:,:,:,:) endif deallocate(u(k) % vec) enddo ! ! Final substraction of the former projection to the initial frc, to get ! the new "projected" frc ! frc_new(:,:,:,:,:,:,:)=frc_new(:,:,:,:,:,:,:) - w(:,:,:,:,:,:,:) call sp1(w,w,nr1,nr2,nr3,nat,norm2) write(stdout,'("Norm of the difference between old and new force-constants:",& & F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection IFC")') !do l=1,m ! call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("l= ",I8," frc_new|v(l)= ",F15.10)') l,scal !enddo !do k=1,p ! x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) ! call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," frc_new|u(k)= ",F15.10)') k,scal ! deallocate(u(k) % vec) !enddo ! do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc(n1,n2,n3,i,j,na,nb)=frc_new(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo deallocate (x, w) deallocate (v, ind_v) deallocate (frc_new) ! return end subroutine set_asr ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY : DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu !---------------------------------------------------------------------- subroutine sp1(u,v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! return ! end subroutine sp1 ! !---------------------------------------------------------------------- subroutine sp2(u,v,ind_v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space). u is coded in the usual way ! but v is coded as explained when defining the vectors corresponding to the ! symmetry constraints ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) integer ind_v(2,7) real(DP) v(2) real(DP) scal ! ! scal=0.0d0 do i=1,2 scal=scal+u(ind_v(i,1),ind_v(i,2),ind_v(i,3),ind_v(i,4),ind_v(i,5),ind_v(i,6), & ind_v(i,7))*v(i) enddo ! return ! end subroutine sp2 ! !---------------------------------------------------------------------- subroutine sp3(u,v,i,na,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! like sp1, but in the particular case when u is one of the u(k)%vec ! defined in set_asr (before orthonormalization). In this case most of the ! terms are zero (the ones that are not are characterized by i and na), so ! that a lot of computer time can be saved (during Gram-Schmidt). ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do j=1,3 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo ! return ! end subroutine sp3 ! PHonon/PH/solve_e_nscf.f900000644000175000017500000000604712341332530013636 0ustar mbamba! ! Copyright (C) 2001-208 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e_nscf( avg_iter, thresh, ik, ipol, dvscfs, auxr ) !----------------------------------------------------------------------- ! ! Solve the linear system which defines the change of the wavefunctions ! due to the electric field for a given k_point in a non self-consistent ! way. The self-consistent variation of the potential has been computed ! previously and is in dvscfs. ! use kinds, ONLY : DP USE cell_base, ONLY : tpiba2 USE klist, ONLY : xk USE fft_base, ONLY : dffts USE fft_interfaces, ONLY : fwfft, invfft USE buffers, ONLY : get_buffer USE gvect, ONLY : g USE gvecs, ONLY : nls USE wvfct, ONLY : npw, igk, g2kin, et USE wavefunctions_module, ONLY : evc USE eqv, ONLY : dpsi, dvpsi USE units_ph, ONLY : this_pcxpsi_is_on_file, lrdwf, iudwf USE qpoint, ONLY : nksq, npwq, igkq USE control_ph, ONLY : nbnd_occ implicit none ! ! Input variables ! integer :: ik, ipol ! input: k-point under consideration ! input: polarization of the electric field real(DP) :: thresh, avg_iter ! input: convergence threshold ! in/out: # of diagonalization iterations complex(DP) :: dvscfs (dffts%nnr, 3), auxr(dffts%nnr) ! input: potential on the smooth grid ! auxiliary work space ! ! Local variables ! integer :: ibnd, ir, ig, nrec ! counter on bands ! counter on mesh points ! counter on G-points ! the record number ! ! Calculates [H,x]*psi_kpoint ! dpsi (:,:) = (0.d0, 0.d0) this_pcxpsi_is_on_file(:,:)=.false. call dvpsi_e (ik, ipol) do ig = 1, npw g2kin (ig) = ( (xk (1, ik) + g(1, igk (ig)) ) **2 + & (xk (2, ik) + g(2, igk (ig)) ) **2 + & (xk (3, ik) + g(3, igk (ig)) ) **2 ) *tpiba2 enddo ! ! Calculates dvscf*psi_k in G_space, ! do ibnd = 1, nbnd_occ (ik) auxr (:) = (0.d0, 0.d0) do ig = 1, npw auxr (nls (igk (ig))) = evc (ig, ibnd) end do CALL invfft ('Wave', auxr, dffts) do ir = 1, dffts%nnr auxr (ir) = auxr(ir) * dvscfs(ir, ipol) end do CALL fwfft ('Wave', auxr, dffts) do ig = 1, npwq dvpsi (ig, ibnd) = dvpsi(ig, ibnd) + auxr(nls (igkq (ig))) enddo enddo ! ! starting value for delta_psi is read from iudwf ! nrec = (ipol - 1) * nksq + ik call get_buffer (dpsi, lrdwf, iudwf, nrec) call pcgreen (avg_iter, thresh, ik, et (1, ik)) ! ! The pcxpsi on file could be at k+dk and cannot be used by the following ! codes that require pcxpsi at k. ! this_pcxpsi_is_on_file(ik,ipol)=.false. return end subroutine solve_e_nscf PHonon/PH/cft_wave.f900000644000175000017500000001122712341332530012763 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . !----------------------------------------------------------------------- subroutine cft_wave (evc_g, evc_r, isw) !----------------------------------------------------------------------- ! ! Fourier-transformation of a wavefunction ! evc_g(npwx): the wavefunction in G space ! evc_r(nrxxs): the wavefunction in R space ("smooth" grid) ! isw =+1: input: evc_g ! output: evc_f = Fourier(evc_g) ! evc_g is transformed according to igk-indexes ! evc_r is set to zero at the beginning ! isw =-1: input: evc_r ! output: evc_g = evc_g + Fourier-1(evc_r) ! evc_r is transformed according to igkq indexes ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, npw, igk USE fft_base, ONLY: dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvecs, ONLY : nls use noncollin_module, ONLY : noncolin, npol use qpoint, ONLY : npwq, igkq implicit none integer :: isw complex(DP) :: evc_g (npwx*npol), evc_r (dffts%nnr,npol) integer :: ig if (isw.eq.1) then evc_r = (0.d0, 0.d0) do ig = 1, npw evc_r (nls (igk (ig) ),1 ) = evc_g (ig) enddo CALL invfft ('Wave', evc_r(:,1), dffts) IF (noncolin) THEN DO ig = 1, npw evc_r (nls(igk(ig)),2) = evc_g (ig+npwx) ENDDO CALL invfft ('Wave', evc_r(:,2), dffts) ENDIF else if(isw.eq.-1) then CALL fwfft ('Wave', evc_r(:,1), dffts) do ig = 1, npwq evc_g (ig) = evc_g (ig) + evc_r (nls (igkq (ig) ), 1 ) enddo IF (noncolin) THEN CALL fwfft ('Wave', evc_r(:,2), dffts) DO ig = 1, npwq evc_g (ig+npwx) = evc_g (ig+npwx) + evc_r (nls(igkq(ig)),2) ENDDO ENDIF else call errore (' cft_wave',' Wrong switch',1) endif return end subroutine cft_wave ! !----------------------------------------------------------------------- subroutine cft_wave_tg (evc_g, evc_r, isw, v_size, ibnd, nbnd_occ) !----------------------------------------------------------------------- ! ! Fourier-transformation of a wavefunction using the task group ! features ! evc_g(npwx): the wavefunction in G space ! evc_r(nrxxs): the wavefunction in R space ("smooth" grid) ! isw =+1: input: evc_g ! output: evc_f = Fourier(evc_g) ! evc_g is transformed according to igk-indexes ! evc_r is set to zero at the beginning ! isw =-1: input: evc_r ! output: evc_g = evc_g + Fourier-1(evc_r) ! evc_r is transformed according to igkq indexes ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, npw, igk USE fft_base, ONLY: dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvecs, ONLY : nls USE mp_bands, ONLY : me_bgrp use noncollin_module, ONLY : noncolin, npol use qpoint, ONLY : npwq, igkq implicit none integer, intent(in) :: v_size integer, intent(in) :: isw, ibnd, nbnd_occ complex(DP), intent(inout) :: evc_g(npwx*npol,nbnd_occ), evc_r(v_size,npol) integer :: ig, ioff, idx if (isw.eq.1) then evc_r = (0.d0, 0.d0) ! ioff = 0 ! DO idx = 1, dffts%nogrp ! IF( idx + ibnd - 1 <= nbnd_occ ) THEN DO ig = 1, npw evc_r(nls (igk(ig))+ioff,1) = evc_g(ig,idx+ibnd-1) ENDDO IF (noncolin) THEN DO ig = 1, npw evc_r(nls (igk(ig))+ioff,2) = evc_g(npwx+ig,idx+ibnd-1) ENDDO ENDIF ENDIF ! ioff = ioff + dffts%tg_nnr ! ENDDO CALL invfft ('Wave', evc_r(:,1), dffts) IF (noncolin) CALL invfft ('Wave', evc_r(:,2), dffts) else if(isw.eq.-1) then CALL fwfft ('Wave', evc_r(:,1), dffts) IF (noncolin) CALL fwfft ('Wave', evc_r(:,2), dffts) ! ioff = 0 ! DO idx = 1, dffts%nogrp ! IF( idx + ibnd - 1 <= nbnd_occ ) THEN ! DO ig = 1, npwq evc_g(ig, ibnd+idx-1) = evc_g(ig, ibnd+idx-1) + & evc_r( nls(igkq(ig)) + ioff, 1 ) ENDDO ! IF (noncolin) THEN DO ig = 1, npwq evc_g (ig+npwx, ibnd+idx-1) = evc_g (ig+npwx, ibnd+idx-1) & + evc_r (nls(igkq(ig))+ ioff,2) ENDDO ENDIF ! ENDIF ! ioff = ioff + dffts%nr3x * dffts%nsw( me_bgrp + 1 ) ! ENDDO else call errore (' cft_wave_tg',' Wrong switch',1) endif return end subroutine cft_wave_tg PHonon/PH/ccg_psi.f900000644000175000017500000000343412341332530012575 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------- subroutine ccg_psi (lda, n, m, psi, h_diag, flag) !----------------------------------------------------------------- ! ! This routine gives a preconditioning to the linear system solver. ! The preconditioning is diagonal in reciprocal space ! ! USE kinds, only : DP USE noncollin_module, ONLY : noncolin, npol implicit none integer :: lda, n, m, flag ! input: the leading dimension of the psi vector ! input: the real dimension of the vector ! input: the number of vectors ! input: flag=1 use h_diag, flag=-1 use conjg(h_diag) complex(kind=DP) :: psi (lda*npol, m) ! inp/out: the vector to be preconditioned complex(kind=DP) :: h_diag (lda*npol, m) ! input: the preconditioning vector integer :: k, i ! counter on bands ! counter on the elements of the vector ! do k = 1, m do i = 1, n if (flag .eq. 1) then psi (i, k) = psi (i, k) * h_diag (i, k) else if (flag .eq. -1) then psi (i, k) = psi (i, k) * CONJG(h_diag (i, k)) else print*, 'flag is neither 1 nor -1. Stop' endif enddo IF (noncolin) THEN do i = 1, n if (flag .eq. 1) then psi (i+lda, k) = psi (i+lda, k) * h_diag (i+lda, k) else if (flag .eq. -1) then psi (i+lda, k) = psi (i+lda, k) * CONJG(h_diag (i+lda, k)) else print*, 'flag is neither 1 nor -1. Stop' endif end do END IF enddo return end subroutine ccg_psi PHonon/PH/dynmat_us.f900000644000175000017500000002342712341332530013175 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- SUBROUTINE dynmat_us() !----------------------------------------------------------------------- ! ! This routine calculates the electronic term: ! of the dynamical matrix. Eq. B32 of PRB 64, 235118 (2001) is calculated ! here. Eqs. B33 and B34 in addusdynmat. ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE ions_base, ONLY : nat, ityp, ntyp => nsp, tau USE uspp, ONLY : nkb, vkb USE scf, ONLY : rho USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE buffers, ONLY : get_buffer USE gvect, ONLY : g, ngm, nl, igtongl USE wvfct, ONLY : npw, npwx, nbnd, igk, wg, et USE lsda_mod, ONLY : lsda, current_spin, isk, nspin USE vlocal, ONLY : vloc USE klist, ONLY : xk USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : omega, tpiba2 USE io_files, ONLY : iunigk USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : noncolin, npol, nspin_lsda USE spin_orb, ONLY : lspinorb USE becmod, ONLY : calbec, bec_type, allocate_bec_type, & deallocate_bec_type, beccopy USE qpoint, ONLY : npwq, nksq, igkq, ikks USE modes, ONLY : u USE dynmat, ONLY : dyn USE phus, ONLY : becp1, alphap USE control_ph, ONLY : nbnd_occ, lgamma USE units_ph, ONLY : iuwfc, lrwfc USE io_global, ONLY : stdout USE mp_pools, ONLY : my_pool_id, inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: icart, jcart, na_icart, na_jcart, na, ng, nt, ik, & ig, is, ibnd, nu_i, nu_j, ijkb0, ikb, jkb, ih, jh, ikk, & js, ijs ! counters ! ikk: record position of wfc at k REAL(DP) :: gtau, fac, wgg ! the product G*\tau_s ! auxiliary variable ! the true weight of a K point COMPLEX(DP) :: work, dynwrk (3 * nat, 3 * nat), fact ! work space TYPE (bec_type) :: gammap(3,3) COMPLEX(DP), ALLOCATABLE :: rhog (:), aux1 (:,:), work1 (:), & work2 (:), deff_nc(:,:,:,:) REAL(DP), ALLOCATABLE :: deff(:,:,:) ! fourier transform of rho ! the second derivative of the beta ! work space CALL start_clock ('dynmat_us') ALLOCATE (rhog ( dfftp%nnr)) ALLOCATE (work1 ( npwx)) ALLOCATE (work2 ( npwx)) ALLOCATE (aux1 ( npwx*npol , nbnd)) IF (noncolin) THEN ALLOCATE (deff_nc( nhm, nhm, nat, nspin )) ELSE ALLOCATE (deff(nhm, nhm, nat )) END IF DO icart=1,3 DO jcart=1,3 CALL allocate_bec_type(nkb,nbnd, gammap(icart,jcart)) ENDDO ENDDO dynwrk (:,:) = (0.d0, 0.0d0) ! ! We first compute the part of the dynamical matrix due to the local ! potential ! ... only the first pool does the calculation (no sum over k needed) IF ( my_pool_id /= 0 ) GOTO 100 ! rhog (:) = (0.d0, 0.d0) DO is = 1, nspin_lsda rhog (:) = rhog (:) + CMPLX(rho%of_r(:, is), 0.d0,kind=DP) ENDDO CALL fwfft ('Dense', rhog, dfftp) ! ! there is a delta ss' ! DO na = 1, nat DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart DO ng = 1, ngm gtau = tpi * (g (1, ng) * tau (1, na) + & g (2, ng) * tau (2, na) + & g (3, ng) * tau (3, na) ) fac = omega * vloc (igtongl (ng), ityp (na) ) * tpiba2 * & ( DBLE (rhog (nl (ng) ) ) * COS (gtau) - & AIMAG (rhog (nl (ng) ) ) * SIN (gtau) ) dynwrk (na_icart, na_jcart) = dynwrk (na_icart, na_jcart) - & fac * g (icart, ng) * g (jcart, ng) ENDDO ENDDO ENDDO ENDDO CALL mp_sum (dynwrk, intra_bgrp_comm) ! ! each pool contributes to next term ! 100 CONTINUE ! ! Here we compute the nonlocal Ultra-soft contribution ! IF (nksq > 1) REWIND (unit = iunigk) DO ik = 1, nksq ikk = ikks(ik) IF (lsda) current_spin = isk (ikk) IF (nksq > 1) READ (iunigk) npw, igk ! npwq and igkq are not actually used IF (nksq >1 .AND. .NOT.lgamma) READ (iunigk) npwq, igkq IF (nksq > 1) CALL get_buffer (evc, lrwfc, iuwfc, ikk) CALL init_us_2 (npw, igk, xk (1, ikk), vkb) ! ! We first prepare the gamma terms, which are the second derivatives ! becp terms. ! DO icart = 1, 3 DO jcart = 1, icart aux1=(0.d0,0.d0) DO ibnd = 1, nbnd DO ig = 1, npw aux1 (ig, ibnd) = - evc (ig, ibnd) * tpiba2 * & (xk (icart, ikk) + g (icart, igk (ig) ) ) * & (xk (jcart, ikk) + g (jcart, igk (ig) ) ) ENDDO IF (noncolin) THEN DO ig = 1, npw aux1 (ig+npwx, ibnd) = - evc (ig+npwx, ibnd) * tpiba2 * & (xk (icart, ikk) + g (icart, igk (ig) ) ) * & (xk (jcart, ikk) + g (jcart, igk (ig) ) ) ENDDO END IF ENDDO CALL calbec ( npw, vkb, aux1, gammap(icart,jcart) ) IF (jcart < icart) & CALL beccopy (gammap(icart,jcart),gammap(jcart,icart), nkb, nbnd) ENDDO ENDDO ! ! And then compute the contribution from the US pseudopotential ! which is similar to the KB one ! DO ibnd = 1, nbnd_occ (ikk) wgg = wg (ibnd, ikk) IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 DO nt = 1, ntyp DO na = 1, nat IF (ityp (na) == nt) THEN DO icart = 1, 3 na_icart = 3 * (na - 1) + icart DO jcart = 1, 3 na_jcart = 3 * (na - 1) + jcart DO ih = 1, nh (nt) ikb = ijkb0 + ih DO jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 dynwrk(na_icart,na_jcart) = & dynwrk(na_icart,na_jcart) + & wgg* deff_nc(ih,jh,na,ijs) * & (CONJG(gammap(icart,jcart)%nc(ikb,is,ibnd))*& becp1(ik)%nc (jkb, js, ibnd) + & CONJG(becp1(ik)%nc(ikb, is, ibnd) ) * & gammap(icart,jcart)%nc(jkb, js, ibnd) + & CONJG(alphap(icart,ik)%nc(ikb,is,ibnd))* & alphap(jcart,ik)%nc(jkb, js, ibnd) + & CONJG(alphap(jcart,ik)%nc(ikb,is,ibnd))*& alphap(icart,ik)%nc(jkb, js, ibnd) ) END DO END DO ELSE dynwrk(na_icart,na_jcart) = & dynwrk(na_icart,na_jcart) + & deff (ih, jh, na)* wgg * & (CONJG(gammap(icart,jcart)%k(ikb,ibnd)) *& becp1(ik)%k (jkb, ibnd) + & CONJG (becp1(ik)%k (ikb, ibnd) ) * & gammap(icart,jcart)%k(jkb,ibnd) + & CONJG (alphap(icart,ik)%k(ikb, ibnd) ) * & alphap(jcart,ik)%k(jkb, ibnd) + & CONJG (alphap(jcart,ik)%k(ikb, ibnd) ) * & alphap(icart,ik)%k(jkb, ibnd) ) END IF ENDDO ENDDO ENDDO ENDDO ijkb0 = ijkb0 + nh (nt) ENDIF ENDDO ENDDO ENDDO ENDDO ! ! For true US pseudopotentials there is an additional term in the second ! derivative which is due to the change of the self consistent D part ! when the atom moves. We compute these terms in an additional routine ! CALL addusdynmat (dynwrk) ! CALL mp_sum ( dynwrk, inter_pool_comm ) ! ! do na = 1,nat ! do nb = 1,nat ! WRITE( stdout, '(2i3)') na,nb ! do icart = 1,3 ! na_icart = 3*(na-1)+icart ! WRITE( stdout,'(6f13.8)') & ! (dynwrk(na_icart,3*(nb-1)+jcart), jcart=1,3) ! end do ! end do ! end do ! call stop_ph(.false.) ! ! We rotate the dynamical matrix on the basis of patterns ! CALL rotate_pattern_add(nat, u, dyn, dynwrk) IF (noncolin) THEN DEALLOCATE (deff_nc) ELSE DEALLOCATE (deff) END IF DO icart=1,3 DO jcart=1,3 CALL deallocate_bec_type(gammap(icart,jcart)) ENDDO ENDDO DEALLOCATE (aux1) DEALLOCATE (work2) DEALLOCATE (work1) DEALLOCATE (rhog) CALL stop_clock ('dynmat_us') RETURN END SUBROUTINE dynmat_us PHonon/PH/dynmatrix.f900000644000175000017500000001773412341332530013215 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmatrix_new(iq_) !----------------------------------------------------------------------- ! ! This routine is a driver which computes the symmetrized dynamical ! matrix at q (and in the star of q) and diagonalizes it. ! It writes the result on a iudyn file and writes the eigenvalues on ! output. ! ! USE kinds, ONLY : DP USE constants, ONLY : FPI, BOHR_RADIUS_ANGS USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, amass, zv USE io_global, ONLY : stdout USE control_flags, ONLY : modenum USE cell_base, ONLY : at, bg, celldm, ibrav, omega USE symm_base, ONLY : s, sr, irt, nsym, invs USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : u, nmodes, minus_q, irotmq, nsymq, & rtau, npert, nirr, num_rap_mode USE gamma_gamma, ONLY : nasr, asr, equiv_atoms, has_equivalent, & n_diff_sites USE efield_mod, ONLY : epsilon, zstareu, zstarue0, zstarue USE disp, ONLY : omega_disp USE control_ph, ONLY : epsil, zue, lgamma, lgamma_gamma, search_sym, ldisp, & done_zue, where_rec, & rec_code, ldiag, done_epsil, done_zeu, xmldyn, & current_iq, qplot USE ph_restart, ONLY : ph_writefile USE partial, ONLY : all_comp, comp_irr, done_irr, nat_todo_input USE units_ph, ONLY : iudyn USE control_ph, ONLY : always_run USE noncollin_module, ONLY : m_loc, nspin_mag USE output, ONLY : fildyn USE io_dyn_mat, ONLY : write_dyn_mat_header USE ramanm, ONLY : lraman, ramtns implicit none INTEGER, INTENT(IN) :: iq_ ! local variables ! integer :: nq, isq (48), imq, na, nt, imode0, jmode0, irr, jrr, & ipert, jpert, mu, nu, i, j, nqq ! nq : degeneracy of the star of q ! isq: index of q in the star of a given sym.op. ! imq: index of -q in the star of q (0 if not present) real(DP) :: sxq (3, 48), work(3) ! list of vectors in the star of q real(DP), allocatable :: zstar(:,:,:) integer :: icart, jcart, ierr logical :: ldiag_loc ! call start_clock('dynmatrix') ldiag_loc=ldiag.OR.(nat_todo_input > 0).OR.all_comp ! ! set all noncomputed elements to zero ! if (.not.lgamma_gamma) then imode0 = 0 do irr = 1, nirr jmode0 = 0 do jrr = 1, nirr if (.NOT.done_irr (irr).and..NOT.done_irr (jrr)) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CMPLX(0.d0, 0.d0,kind=DP) enddo enddo elseif (.NOT.done_irr (irr) .AND. done_irr (jrr) ) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CONJG(dyn (nu, mu) ) enddo enddo endif jmode0 = jmode0 + npert (jrr) enddo imode0 = imode0 + npert (irr) enddo else do irr = 1, nirr if (.NOT.comp_irr(irr)) then do nu=1,3*nat dyn(irr,nu)=(0.d0,0.d0) enddo endif enddo endif ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q ! IF (lgamma_gamma) THEN CALL generate_dynamical_matrix (nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, dyn) IF (asr) CALL set_asr_c(nat,nasr,dyn) ELSE CALL symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, bg, & nsymq, nat, irotmq, minus_q) ENDIF ! ! if only one mode is computed write the dynamical matrix and stop ! if (modenum .ne. 0) then WRITE( stdout, '(/,5x,"Dynamical matrix:")') do nu = 1, 3 * nat WRITE( stdout, '(5x,2i5,2f10.6)') modenum, nu, dyn (modenum, nu) enddo call stop_ph (.true.) endif IF ( .NOT. ldiag_loc ) THEN DO irr=0,nirr IF (.NOT.done_irr(irr)) THEN IF (.not.ldisp.AND..NOT.always_run) THEN WRITE(stdout, '(/,5x,"Stopping because representation", & & i5, " is not done")') irr CALL close_phq(.TRUE.) CALL stop_smoothly_ph(.TRUE.) ELSE WRITE(stdout, '(/5x,"Not diagonalizing because representation", & & i5, " is not done")') irr END IF RETURN ENDIF ENDDO ldiag_loc=.TRUE. ENDIF ! ! Generates the star of q ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! ! write on file information on the system ! IF (xmldyn) THEN nqq=nq IF (imq==0) nqq=2*nq IF (lgamma.AND.done_epsil.AND.done_zeu) THEN CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqq, epsilon, zstareu, lraman, ramtns) ELSE CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq) ENDIF ELSE CALL write_old_dyn_mat_head(iudyn) ENDIF ! ! Rotates and writes on iudyn the dynamical matrices of the star of q ! call q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn) ! ! Writes (if the case) results for quantities involving electric field ! if (epsil) call write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) IF (zue.AND..NOT.done_zue) THEN IF (lgamma_gamma) THEN ALLOCATE(zstar(3,3,nat)) zstar(:,:,:) = 0.d0 DO jcart = 1, 3 DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) zstar(jcart, icart, na) = zstarue0 (mu, jcart) ENDDO DO na=1,nat work(:)=0.0_DP DO icart=1,3 work(icart)=zstar(jcart,1,na)*at(1,icart)+ & zstar(jcart,2,na)*at(2,icart)+ & zstar(jcart,3,na)*at(3,icart) ENDDO zstar(jcart,:,na)=work(:) ENDDO ENDDO CALL generate_effective_charges_c ( nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, asr, nasr, zv, ityp, & ntyp, atm, zstar ) DO na=1,nat do icart=1,3 zstarue(:,na,icart)=zstar(:,icart,na) ENDDO ENDDO done_zue=.TRUE. CALL summarize_zue() DEALLOCATE(zstar) ELSE CALL sym_and_write_zue ENDIF ELSEIF (lgamma) THEN IF (done_zue) CALL summarize_zue() ENDIF if (lraman) call write_ramtns (iudyn, ramtns) ! ! Diagonalizes the dynamical matrix at q ! IF (ldiag_loc) THEN call dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2) IF (search_sym) THEN CALL find_mode_sym_new (dyn, w2, tau, nat, nsymq, sr, irt, xq, & rtau, amass, ntyp, ityp, 1, lgamma_gamma, .FALSE., & num_rap_mode, ierr) CALL print_mode_sym(w2, num_rap_mode, lgamma) ENDIF IF (qplot) omega_disp(:,current_iq)=w2(:) END IF ! ! Here we save the dynamical matrix and the effective charges dP/du on ! the recover file. If a recover file with this very high recover code ! is found only the final result is rewritten on output. ! rec_code=30 where_rec='dynmatrix.' CALL ph_writefile('status_ph',current_iq,0,ierr) call stop_clock('dynmatrix') return end subroutine dynmatrix_new PHonon/PH/phq_setup.f900000644000175000017500000004146112341332530013200 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine phq_setup !----------------------------------------------------------------------- ! ! This subroutine prepares several variables which are needed in the ! phonon program: ! 1) computes the total local potential (external+scf) on the smooth ! grid to be used in h_psi and similia ! 2) computes dmuxc 3) with GC if needed ! 4) set the inverse of every matrix invs ! 5) for metals sets the occupied bands ! 6) computes alpha_pv ! 7) computes the variables needed to pass to the pattern representation ! u the patterns ! t the matrices of the small group of q on the pattern basis ! tmq the matrix of the symmetry which sends q -> -q + G ! gi the G associated to each symmetry operation ! gimq the G of the q -> -q+G symmetry ! nsymq the order of the small group of q ! irotmq the index of the q->-q+G symmetry ! nirr the number of irreducible representation ! npert the dimension of each irreducible representation ! nmodes the number of modes ! minus_q true if there is a symmetry sending q -> -q+G ! 8) for testing purposes it sets ubar ! 9) set the variables needed to deal with nlcc ! 10) set the variables needed for the partial computation ! of the dynamical matrix ! ! IMPORTANT NOTE ABOUT SYMMETRIES: ! nrot is the number of sym.ops. of the Bravais lattice ! read from data file, only used in set_default_pw ! nsym is the number of sym.ops. of the crystal symmetry group ! read from data file, should never be changed ! nsymq is the number of sym.ops. of the small group of q ! it is calculated in set_defaults_pw for each q ! The matrices "s" of sym.ops are ordered as follows: ! first the nsymq sym.ops. of the small group of q ! (the ordering is done in subroutine copy_sym in set_defaults_pw), ! followed by the remaining nsym-nsymq sym.ops. of the crystal group, ! followed by the remaining nrot-nsym sym.ops. of the Bravais group ! ! USE kinds, ONLY : DP USE ions_base, ONLY : tau, nat, ntyp => nsp, ityp USE cell_base, ONLY : at, bg USE io_global, ONLY : stdout, ionode USE io_files, ONLY : tmp_dir USE ener, ONLY : ef, ef_up, ef_dw USE klist, ONLY : xk, lgauss, degauss, ngauss, nks, nelec, nelup, & neldw, two_fermi_energies, wk, nkstot USE ktetra, ONLY : ltetra USE lsda_mod, ONLY : nspin, lsda, starting_magnetization, isk USE scf, ONLY : v, vrs, vltot, rho, rho_core, kedtau USE fft_base, ONLY : dfftp USE gvect, ONLY : ngm USE gvecs, ONLY : doublegrid USE symm_base, ONLY : nrot, nsym, s, ftau, irt, t_rev, time_reversal, & sr, invs, inverse_s USE uspp_param, ONLY : upf USE spin_orb, ONLY : domag USE constants, ONLY : degspin, pi USE noncollin_module, ONLY : noncolin, m_loc, angle1, angle2, ux, nspin_mag USE wvfct, ONLY : nbnd, et USE nlcc_ph, ONLY : drc, nlcc_any USE eqv, ONLY : dmuxc USE control_ph, ONLY : rec_code, lgamma_gamma, search_sym, start_irr, & last_irr, niter_ph, alpha_mix, all_done, & trans, epsil, lgamma, recover, where_rec, alpha_pv,& nbnd_occ, flmixdpot, reduce_io, rec_code_read, & done_epsil, zeu, done_zeu, current_iq, u_from_file USE el_phon, ONLY : elph, comp_elph, done_elph USE output, ONLY : fildrho USE modes, ONLY : u, npertx, npert, gi, gimq, nirr, & t, tmq, irotmq, minus_q, invsymq, & nsymq, nmodes, rtau, num_rap_mode USE dynmat, ONLY : dyn, dyn_rec, dyn00 USE efield_mod, ONLY : epsilon, zstareu USE qpoint, ONLY : xq, xk_col USE partial, ONLY : comp_irr, atomo, nat_todo, all_comp, & done_irr USE gamma_gamma, ONLY : has_equivalent, asr, nasr, n_diff_sites, & equiv_atoms, n_equiv_atoms, with_symmetry USE ph_restart, ONLY : ph_writefile, ph_readfile USE control_flags, ONLY : modenum, noinv USE grid_irr_iq, ONLY : comp_irr_iq USE funct, ONLY : dmxc, dmxc_spin, dmxc_nc, dft_is_gradient USE ramanm, ONLY : lraman, elop, ramtns, eloptns, done_lraman, & done_elop USE mp, ONLY : mp_max, mp_min USE mp_pools, ONLY : inter_pool_comm, npool ! USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der implicit none real(DP) :: rhotot, rhoup, rhodw, target, small, fac, xmax, emin, emax ! total charge ! total up charge ! total down charge ! auxiliary variables used ! to set nbnd_occ in the metallic case ! minimum band energy ! maximum band energy real(DP) :: sr_is(3,3,48) integer :: ir, isym, jsym, irot, ik, ibnd, ipol, & mu, nu, imode0, irr, ipert, na, it, nt, is, js, nsym_is, last_irr_eff ! counters real(DP) :: auxdmuxc(4,4) real(DP), allocatable :: wg_up(:,:), wg_dw(:,:) logical :: sym (48), magnetic_sym LOGICAL :: symmorphic_or_nzb ! the symmetry operations integer, allocatable :: ifat(:) integer :: ierr call start_clock ('phq_setup') ! 0) A few checks ! IF (dft_is_gradient().and.(lraman.or.elop)) call errore('phq_setup', & 'third order derivatives not implemented with GGA', 1) IF (nsymq==0) CALL errore('phq_setup', & 'The small group of q is no more calculated in phq_setup',1) ! ! read the displacement patterns ! IF (u_from_file) THEN CALL ph_readfile('data_u',current_iq,0,ierr) IF (ierr /= 0) CALL errore('phq_setup', 'problem with modes file',1) ENDIF ! ! 1) Computes the total local potential (external+scf) on the smooth grid ! !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! discard set_vrs for numerical derivatives if (.not.acfdt_num_der) then call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) end if ELSE call set_vrs (vrs, vltot, v%of_r, kedtau, v%kin_r, dfftp%nnr, nspin, doublegrid) ENDIF !!!!!!!!!!!!!!!!!!!!!!!!END OF ACFDT TEST !!!!!!!!!!!!!!!! ! ! 2) Set non linear core correction stuff ! nlcc_any = ANY ( upf(1:ntyp)%nlcc ) if (nlcc_any) allocate (drc( ngm, ntyp)) ! ! 3) If necessary calculate the local magnetization. This information is ! needed in find_sym ! IF (.not.ALLOCATED(m_loc)) ALLOCATE( m_loc( 3, nat ) ) IF (noncolin.and.domag) THEN DO na = 1, nat ! m_loc(1,na) = starting_magnetization(ityp(na)) * & SIN( angle1(ityp(na)) ) * COS( angle2(ityp(na)) ) m_loc(2,na) = starting_magnetization(ityp(na)) * & SIN( angle1(ityp(na)) ) * SIN( angle2(ityp(na)) ) m_loc(3,na) = starting_magnetization(ityp(na)) * & COS( angle1(ityp(na)) ) END DO ux=0.0_DP if (dft_is_gradient()) call compute_ux(m_loc,ux,nat) ENDIF ! ! 3) Computes the derivative of the xc potential ! dmuxc(:,:,:) = 0.d0 if (lsda) then do ir = 1, dfftp%nnr rhoup = rho%of_r (ir, 1) + 0.5d0 * rho_core (ir) rhodw = rho%of_r (ir, 2) + 0.5d0 * rho_core (ir) call dmxc_spin (rhoup, rhodw, dmuxc(ir,1,1), dmuxc(ir,2,1), & dmuxc(ir,1,2), dmuxc(ir,2,2) ) enddo else IF (noncolin.and.domag) THEN do ir = 1, dfftp%nnr rhotot = rho%of_r (ir, 1) + rho_core (ir) call dmxc_nc (rhotot, rho%of_r(ir,2), rho%of_r(ir,3), rho%of_r(ir,4), auxdmuxc) DO is=1,nspin_mag DO js=1,nspin_mag dmuxc(ir,is,js)=auxdmuxc(is,js) END DO END DO enddo ELSE do ir = 1, dfftp%nnr rhotot = rho%of_r (ir, 1) + rho_core (ir) if (rhotot.gt.1.d-30) dmuxc (ir, 1, 1) = dmxc (rhotot) if (rhotot.lt. - 1.d-30) dmuxc (ir, 1, 1) = - dmxc ( - rhotot) enddo END IF endif ! ! 3.1) Setup all gradient correction stuff ! call setup_dgc ! ! 4) Computes the inverse of each matrix of the crystal symmetry group ! call inverse_s ( ) ! ! 5) Computes the number of occupied bands for each k point ! if (lgauss) then ! ! discard conduction bands such that w0gauss(x,n) < small ! ! hint: ! small = 1.0333492677046d-2 ! corresponds to 2 gaussian sigma ! small = 6.9626525973374d-5 ! corresponds to 3 gaussian sigma ! small = 6.3491173359333d-8 ! corresponds to 4 gaussian sigma ! small = 6.9626525973374d-5 ! ! - appropriate limit for gaussian broadening (used for all ngauss) ! xmax = sqrt ( - log (sqrt (pi) * small) ) ! ! - appropriate limit for Fermi-Dirac ! if (ngauss.eq. - 99) then fac = 1.d0 / sqrt (small) xmax = 2.d0 * log (0.5d0 * (fac + sqrt (fac * fac - 4.d0) ) ) endif target = ef + xmax * degauss do ik = 1, nks do ibnd = 1, nbnd if (et (ibnd, ik) .lt.target) nbnd_occ (ik) = ibnd enddo if (nbnd_occ (ik) .eq.nbnd) WRITE( stdout, '(5x,/,& &"Possibly too few bands at point ", i4,3f10.5)') & ik, (xk (ipol, ik) , ipol = 1, 3) enddo else if (ltetra) then call errore('phq_setup','phonon + tetrahedra not implemented', 1) else if (noncolin) then nbnd_occ = nint (nelec) else IF ( two_fermi_energies ) THEN ! ALLOCATE(wg_up(nbnd,nks)) ALLOCATE(wg_dw(nbnd,nks)) CALL iweights( nks, wk, nbnd, nelup, et, ef_up, wg_up, 1, isk ) CALL iweights( nks, wk, nbnd, neldw, et, ef_dw, wg_dw, 2, isk ) DO ik = 1, nks DO ibnd=1,nbnd IF (isk(ik)==1) THEN IF (wg_up(ibnd,ik) > 0.0_DP) nbnd_occ (ik) = nbnd_occ(ik)+1 ELSE IF (wg_dw(ibnd,ik) > 0.0_DP) nbnd_occ (ik) = nbnd_occ(ik)+1 ENDIF ENDDO ENDDO ! ! the following line to prevent NaN in Ef ! ef = ( ef_up + ef_dw ) / 2.0_dp ! DEALLOCATE(wg_up) DEALLOCATE(wg_dw) ELSE if (lsda) call infomsg('phq_setup', & 'occupation numbers probably wrong') do ik = 1, nks nbnd_occ (ik) = nint (nelec) / degspin enddo ENDIF endif endif ! ! 6) Computes alpha_pv ! emin = et (1, 1) do ik = 1, nks do ibnd = 1, nbnd emin = min (emin, et (ibnd, ik) ) enddo enddo #ifdef __MPI ! find the minimum across pools call mp_min( emin, inter_pool_comm ) #endif if (lgauss) then emax = target alpha_pv = emax - emin else emax = et (1, 1) do ik = 1, nks do ibnd = 1, nbnd_occ(ik) emax = max (emax, et (ibnd, ik) ) enddo enddo #ifdef __MPI ! find the maximum across pools call mp_max( emax, inter_pool_comm ) #endif alpha_pv = 2.d0 * (emax - emin) endif ! avoid zero value for alpha_pv alpha_pv = max (alpha_pv, 1.0d-2) ! ! 7) set all the variables needed to use the pattern representation ! magnetic_sym = noncolin .AND. domag time_reversal = .NOT. noinv .AND. .NOT. magnetic_sym nmodes = 3 * nat IF (npool > 1) THEN CALL xk_collect( xk_col, xk, nkstot, nks ) ELSE xk_col(:,1:nks) = xk(:,1:nks) ENDIF ! ! The small group of q may be known. At a given q it is calculated ! by set_nscf, at gamma it coincides with the point group and we ! take nsymq=nsym ! IF (lgamma.AND.modenum==0) THEN nsymq=nsym minus_q=.TRUE. ENDIF ! ! If the code arrives here and nsymq is still 0 the small group of q has ! not been calculated by set_nscf because this is a recover run. ! We recalculate here the small group of q. ! IF (nsymq==0) CALL set_small_group_of_q(nsymq, invsymq, minus_q) IF ( .NOT. time_reversal ) minus_q = .FALSE. ! ! IF (modenum > 0) THEN search_sym=.FALSE. minus_q = .FALSE. ENDIF ! ! allocate and calculate rtau, the bravais lattice vector associated ! to a rotation ! call sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) ! ! and calculate the vectors G associated to the symmetry Sq = q + G ! if minus_q is true calculate also irotmq and the G associated to Sq=-g+G ! CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) search_sym = search_sym .AND. symmorphic_or_nzb() num_rap_mode=-1 IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) IF (.NOT.u_from_file) THEN CALL find_irrep() CALL ph_writefile('data_u',current_iq,0,ierr) ENDIF CALL find_irrep_sym() IF (lgamma_gamma) THEN ALLOCATE(has_equivalent(nat)) ALLOCATE(with_symmetry(3*nat)) ALLOCATE(n_equiv_atoms(nat)) ALLOCATE(equiv_atoms(nat,nat)) CALL find_equiv_sites (nat,nsym,irt,has_equivalent,n_diff_sites, & n_equiv_atoms,equiv_atoms) IF (n_diff_sites .LE. 0 .OR. n_diff_sites .GT. nat) & & CALL errore('phq_setup','problem with n_diff_sites',1) ! ! look if ASR can be exploited to reduce the number of calculations ! we need to locate an independent atom with no equivalent atoms nasr=0 IF (asr.AND.n_diff_sites.GT.1) THEN DO na = 1, n_diff_sites IF (n_equiv_atoms(na).EQ.1 ) THEN nasr = equiv_atoms(na, 1) GO TO 1 END IF END DO 1 CONTINUE END IF END IF if (fildrho.ne.' '.and.ionode) call io_pattern (nat,fildrho,nirr,npert,u,xq,tmp_dir,+1) if (start_irr < 0) call errore('phq_setup', 'wrong start_irr', 1) last_irr_eff=last_irr if (last_irr > nirr.or.last_irr<0) last_irr_eff=nirr ! ! set the alpha_mix parameter ! do it = 2, niter_ph if (alpha_mix (it) .eq.0.d0) alpha_mix (it) = alpha_mix (it - 1) enddo ! ! Set flmixdpot ! if (reduce_io) then flmixdpot = ' ' else flmixdpot = 'mixd' endif ! ! ! 8) Set the ubar ! ! ubar removed on 16/02/2012, used only for debugging ! ! 9) set the variables needed for the partial computation: ! nat_todo, atomo, comp_irr DO irr=0,nirr comp_irr(irr)=comp_irr_iq(irr,current_iq) IF (elph .AND. irr>0) comp_elph(irr)=comp_irr(irr) ENDDO ! ! The gamma_gamma case needs a different treatment ! if (lgamma_gamma) then with_symmetry=1 comp_irr = .FALSE. comp_irr(0)=.TRUE. do na=1,nat if (has_equivalent(na)==0) then do ipol=1,3 comp_irr(3*(na-1)+ipol)=.TRUE. with_symmetry(3*(na-1)+ipol)=0 enddo endif enddo if (nasr>0) then do ipol=1,3 comp_irr(3*(nasr-1)+ipol)=.FALSE. with_symmetry(3*(nasr-1)+ipol)=0 enddo endif IF (start_irr <= last_irr_eff) THEN DO irr=1,start_irr-1 comp_irr(irr) = .FALSE. ENDDO DO irr=last_irr_eff+1,3*nat comp_irr(irr) = .FALSE. ENDDO ENDIF endif ! ! Compute how many atoms moves and set the list atomo ! ALLOCATE(ifat(nat)) ifat = 0 imode0 = 0 DO irr = 1, nirr if (comp_irr (irr)) then do ipert = 1, npert (irr) do na = 1, nat do ipol = 1, 3 mu = 3 * (na - 1) + ipol if (abs (u (mu, imode0+ipert) ) > 1.d-12) ifat (na) = 1 enddo enddo enddo endif imode0 = imode0 + npert (irr) ENDDO nat_todo = 0 DO na = 1, nat IF (ifat (na) == 1) THEN nat_todo = nat_todo + 1 atomo (nat_todo) = na ENDIF ENDDO DEALLOCATE(ifat) ! ! Initialize done_irr, find max dimension of the irreps ! all_comp=.true. DO irr=1,nirr IF (.NOT.comp_irr(irr)) all_comp=.false. ENDDO all_comp = all_comp.OR.lgamma_gamma all_done = .FALSE. npertx = 0 done_irr = .FALSE. IF (elph) done_elph = .FALSE. DO irr = 1, nirr npertx = max (npertx, npert (irr) ) ENDDO ! ! set to zero the variable written on file ! dyn=(0.0_DP,0.0_DP) dyn00=(0.0_DP,0.0_DP) dyn_rec=(0.0_DP,0.0_DP) IF (epsil.and..not.done_epsil) epsilon=0.0_DP IF (zeu.and..not.done_zeu) zstareu=0.0_DP IF (lraman.and..not.done_lraman) ramtns=0.0_DP IF (elop.and..not.done_elop) eloptns=0.0_DP where_rec='phq_setup.' rec_code=-40 CALL ph_writefile('status_ph',current_iq,0,ierr) CALL stop_clock ('phq_setup') RETURN END SUBROUTINE phq_setup PHonon/PH/qdipol_cryst.f900000644000175000017500000000257112341332530013703 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine qdipol_cryst() ! ! This subroutine puts the dipole of Q on the crystal basis ! USE kinds, ONLY : DP USE lsda_mod, ONLY : nspin USE uspp_param, ONLY : nh USE spin_orb, ONLY : lspinorb USE cell_base, ONLY : at USE ions_base, ONLY : nat, ityp, ntyp => nsp USE phus, ONLY : dpqq, dpqq_so IMPLICIT NONE REAL(DP) :: fact(3) COMPLEX(DP) :: fact_so(3) INTEGER :: nt, na, ih, jh, ipol, is DO nt = 1, ntyp DO ih = 1, nh (nt) DO jh = 1, nh (nt) IF (lspinorb) THEN DO is=1,nspin DO ipol=1,3 fact_so(ipol)=at(1,ipol)*dpqq_so(ih,jh,is,1,nt)+ & at(2,ipol)*dpqq_so(ih,jh,is,2,nt)+ & at(3,ipol)*dpqq_so(ih,jh,is,3,nt) ENDDO dpqq_so(ih,jh,is,:,nt)=fact_so(:) ENDDO END IF DO ipol=1,3 fact(ipol)=at(1,ipol)*dpqq(ih,jh,1,nt)+ & at(2,ipol)*dpqq(ih,jh,2,nt)+ & at(3,ipol)*dpqq(ih,jh,3,nt) ENDDO dpqq(ih,jh,:,nt)=fact(:) ENDDO ENDDO ENDDO RETURN END SUBROUTINE qdipol_cryst PHonon/PH/lambda.f900000644000175000017500000001435412341332530012411 0ustar mbamba! ! Copyright (C) 2002-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Last edition: September 5, 2008 ! Edition author: Eyvaz Isaev ! Department of Theoretical Physics, Moscow State Institute of Steel and Alloys, Russia ! Department of Physics, Chemistry and Biophysics (IFM), Linkoping University, Sweden ! Materials Theory Group, Institute of Physics and Materials Science, Uppsala University, Sweden ! Eyvaz.Isaev@fysik.uu.se, isaev@ifm.liu.se, eyvaz_isaev@yahoo.com ! program elph ! read files 'filelph' produced by phonon (one for each q-point) ! sum over q-points to produce the electron-phonon coefficients: ! lambda (the one of BCS superconductivity) and alpha^2*F(omega) ! T_c using Allen-Dynes formula implicit none integer, parameter:: npk=200, nsigx=50, nmodex=100, nex=200 integer :: nks, ios, iuelph, ngauss, ngauss1, ngaussq, nsig, nmodes integer :: ik, ng, mu, nu, i real(kind=8) :: q(3,npk), wk(npk), degauss(nsigx), w2(nmodex), & dosef(nsigx), ef(nsigx), lambdaq(nmodex,nsigx), & lambda(nsigx), alpha2F(nex,nsigx), logavg real(kind=8) qread(3), dosef1, ef1, degauss1, gammaq, lambda2, & degaussq, emax, deltae, e, omega, sum character(len=80) :: filelph real(kind=8), external :: w0gauss ! INPUT from standard input: ! emax degaussq ngaussq ! nks ! q(1,1) q(2,1) q(3,1) wk(1) ! ... ... ... ... ! q(1,nks) q(2,nks) q(3,nks) wk(nks) ! filelph(1) ! ... ! filelph(nks) ! ! emax (THz) : alpha2F is plotted from 0 to "emax" in "nex" steps ! degaussq (THz): gaussian smearing for sum over q ! NB: not the same used in phonon ! ! ngaussq : 0 for simple gaussian, 1 for Methfessel-Paxton etc. ! nks : number of q-points used in the sum ! q, wk : q-points and weights ! filelph : output files from phonon, one for each q-point ! May contain "nsig" calculations done with different ! broadenings for the sum over k - all of them are used ! ! OUTPUT in xmgr-readable format: files 'lambda.dat' and 'alpha2F.dat' ! real*8 mustar, omegalog(20), Tc, x read(5,*) emax, degaussq, ngaussq deltae=emax/(nex-1) read(5,*) nks if (nks.gt.npk) call errore('lambda','too many q-points',npk) sum=0.d0 do ik=1,nks read(5,*) q(1,ik), q(2,ik), q(3,ik), wk(ik) sum = sum + wk(ik) end do do ik=1,nks wk(ik)=wk(ik)/sum end do iuelph=4 do ik=1,nks read(5,'(a)') filelph call remove_comments_from_string(filelph) open(unit=iuelph,file=filelph,status='old',iostat=ios) read (iuelph,*) qread(1),qread(2),qread(3), nsig, nmodes ! if ( (qread(1)-q(1,ik))**2 + & ! (qread(2)-q(2,ik))**2 + & ! (qread(3)-q(3,ik))**2 .gt. 1.d-6) & ! call errore('lambda','inconsistent q read',ik) if (nsig.le.0.or.nsig.gt.nsigx) & call errore('lambda','wrong/too many gauss.broad.',nsigx) if (nmodes.le.0.or.nmodes.gt.nmodex) & call errore('lambda','wrong # or too many modes',nmodex) if (ik.eq.1) then do ng=1,nsig lambda(ng)=0.d0 do i=1,nex alpha2F(i,ng)=0.d0 end do end do end if ! read omega^2 read(iuelph,*) (w2(nu),nu=1,nmodes) ! read data do ng=1,nsig read (iuelph,9000) degauss1, ngauss1 if (ik.eq.1) then degauss(ng)=degauss1 ngauss =ngauss1 else if (degauss(ng).ne.degauss1.or.ngauss.ne.ngauss1) & call errore('lambda','inconsistent gauss.broad. read',ik) end if read (iuelph,9005) dosef1, ef1 if (ik.eq.1) then dosef(ng)=dosef1 ef(ng)=ef1 else if (dosef(ng).ne.dosef1.or.ef(ng).ne.ef1) & call errore('lambda','inconsistent DOS(Ef) read',ik) end if do mu=1,nmodes read (iuelph,9010) nu, lambdaq(mu,ng), gammaq if (nu.ne.mu) call errore('lambda','wrong mode read',mu) ! sum over k-points lambda(ng) = lambda(ng) + wk(ik)*lambdaq(mu,ng) do i=1,nex e=(i-1)*deltae ! 1 Ry = 3289.828 THz omega=sqrt(w2(mu))*3289.828 alpha2F(i,ng) = alpha2F(i,ng) + & wk(ik) * lambdaq(mu,ng) * omega * 0.5d0 * & w0gauss((e-omega)/degaussq,ngaussq)/degaussq end do end do end do close(unit=iuelph) end do open(unit=iuelph,file='lambda.dat',status='unknown',form='formatted') write(iuelph,9014) do ng=1,nsig ! lambda2 is used as a check ! logavg is the logarithmic average of omega used in McMillan's formula(?) lambda2=0.d0 logavg =0.d0 do i=2,nex e=(i-1)*deltae lambda2=lambda2 + alpha2F(i,ng)/e logavg =logavg + alpha2F(i,ng)*log(e)/e end do lambda2=lambda2*2.d0*deltae logavg =logavg*2.d0 *deltae ! 1 THz = 48 K logavg=exp(logavg/lambda2)*47.9924d0 omegalog(ng)=logavg write(6,9015) lambda(ng), lambda2, logavg,dosef(ng),degauss(ng) write(iuelph,9016) & degauss(ng), lambda(ng), lambda2, logavg,dosef(ng) end do close(unit=iuelph) read(5,*) mustar write(6,'("lambda", 8x, "omega_log", 10x, "T_c")') do i =1, nsig x=lambda(i) Tc = omegalog(i)/1.2*exp(-1.04*(1+x)/(x-mustar*(1+0.62*x))) write(6,'(f10.5,5x,f9.3,10x,f9.3)') lambda(i), omegalog(i), Tc enddo open(unit=iuelph,file='alpha2F.dat',status='unknown', & form='formatted') write(iuelph,9020) (degauss(ng),ng=1,nsig) do i=1,nex e=(i-1)*deltae write(iuelph,9025) e,(alpha2F(i,ng),ng=1,nsig) end do close(unit=iuelph) stop 9000 format(26x,f7.3,12x,i4) 9005 format(10x,f10.6,32x,f10.6) 9010 format(12x,i5,2x,f8.4,9x,f8.2) 9014 format('# degauss lambda int alpha2F N(Ef)') 9015 format(5x,'lambda =',f9.6,' (',f10.6,') =',f9.3,'K ', & 'N(Ef)=',f9.6,' at degauss=',f5.3) 9016 format(f7.3,2f12.6,f10.3,2f12.6) 9020 format('# E(THz)',10(f10.3)) 9025 format(f8.4,10(f10.5)) end program elph PHonon/PH/print_clock_ph.f900000644000175000017500000001107312341332530014162 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine print_clock_ph !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE uspp, only: okvan USE control_ph, ONLY : trans, zue, epsil USE ramanm, ONLY: lraman, elop USE nlcc_ph, ONLY: nlcc_any implicit none ! WRITE( stdout, * ) call print_clock ('PHONON') WRITE( stdout, * ) ' INITIALIZATION: ' call print_clock ('phq_setup') call print_clock ('phq_init') WRITE( stdout, * ) call print_clock ('phq_init') if (nlcc_any) call print_clock ('set_drhoc') call print_clock ('init_vloc') call print_clock ('init_us_1') !call print_clock ('init_us_2') call print_clock ('newd') call print_clock ('dvanqq') call print_clock ('drho') if ((epsil.or.zue).and.okvan) call print_clock ('cmpt_qdipol') if(epsil) then WRITE( stdout, * ) WRITE( stdout, * ) ' DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:' call print_clock ('solve_e') call print_clock ('dielec') call print_clock ('zstar_eu') #ifdef TIMING_ZSTAR_US WRITE( stdout, * ) call print_clock ('zstar_eu_us') call print_clock ('zstar_us_1') call print_clock ('zstar_us_2') call print_clock ('zstar_us_3') call print_clock ('zstar_us_4') call print_clock ('zstar_us_5') #endif #ifdef TIMING_ADD_DKMDS WRITE( stdout, * ) call print_clock ('add_dkmds') call print_clock ('add_dkmds1') call print_clock ('add_dkmds2') call print_clock ('add_dkmds3') call print_clock ('add_dkmds4') call print_clock ('add_dkmds5') call print_clock ('add_dkmds6') #endif if (lraman.OR.elop) then WRITE( stdout, * ) WRITE( stdout, * ) ' RAMAN COEFFICIENTS, THIRD-ORDER CHI:' call print_clock ('dhdrhopsi') if (elop) call print_clock ('el_opt') endif if (lraman) call print_clock ('dvpsi_e2') if (lraman) call print_clock ('solve_e2') endif if(trans) then WRITE( stdout, * ) WRITE( stdout, * ) ' DYNAMICAL MATRIX:' call print_clock ('dynmat0') call print_clock ('phqscf') call print_clock ('dynmatrix') WRITE( stdout, * ) call print_clock ('phqscf') call print_clock ('solve_linter') call print_clock ('drhodv') if (zue) call print_clock('add_zstar_ue') if (zue) call print_clock('add_zstar_1') if (zue.and.okvan) call print_clock('add_zstar_us') endif WRITE( stdout, * ) call print_clock ('dynmat0') call print_clock ('dynmat_us') call print_clock ('addusdynmat1') call print_clock ('d2ionq') if (nlcc_any) call print_clock ('dynmatcc') WRITE( stdout, * ) call print_clock ('dynmat_us') call print_clock ('addusdynmat') WRITE( stdout, * ) call print_clock ('phqscf') call print_clock ('solve_linter') WRITE( stdout, * ) call print_clock ('solve_linter') call print_clock ('dvqpsi_us') call print_clock ('ortho') call print_clock ('cgsolve') call print_clock ('incdrhoscf') call print_clock ('addusddens') call print_clock ('vpsifft') call print_clock ('dv_of_drho') call print_clock ('mix_pot') call print_clock ('ef_shift') call print_clock ('localdos') #ifdef __MPI call print_clock ('psymdvscf') #else call print_clock ('symdvscf') #endif call print_clock ('newdq') call print_clock ('adddvscf') call print_clock ('drhodvus') WRITE( stdout, * ) call print_clock ('dvqpsi_us') call print_clock ('dvqpsi_us_on') WRITE( stdout, * ) call print_clock ('cgsolve') call print_clock ('ch_psi') WRITE( stdout, * ) call print_clock ('ch_psi') call print_clock ('first') call print_clock ('h_psiq') call print_clock ('last') WRITE( stdout, * ) call print_clock ('h_psiq') call print_clock ('firstfft') call print_clock ('product') call print_clock ('secondfft') call print_clock ('add_vuspsi') WRITE( stdout, * ) call print_clock ('incdrhoscf') call print_clock ('addusdbec') WRITE( stdout, * ) call print_clock ('drhodvus') call print_clock ('addusddort') WRITE( stdout, * ) WRITE( stdout, * ) ' General routines' call print_clock ('calbec') call print_clock ('fft') call print_clock ('ffts') call print_clock ('fftw') call print_clock ('cinterpolate') call print_clock ('davcio') call print_clock ('write_rec') WRITE( stdout, * ) return end subroutine print_clock_ph PHonon/PH/symmorphic_or_nzb.f900000644000175000017500000000212312341332530014723 0ustar mbamba! ! Copyright (C) 2013 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! LOGICAL FUNCTION symmorphic_or_nzb() ! ! This function returns true if the small group of the current q is symmorphic ! or if the q point is not at zone border. Presently the routine that ! finds the mode symmetry works only when this function is .true.. ! USE symm_base, ONLY : ftau USE modes, ONLY : gi, nsymq IMPLICIT NONE LOGICAL :: is_symmorphic, result_sym INTEGER :: isym is_symmorphic=.NOT.(ANY(ftau(:,1:nsymq) /= 0)) IF (is_symmorphic) THEN symmorphic_or_nzb=.TRUE. RETURN ELSE result_sym=.TRUE. DO isym=1,nsymq result_sym=( result_sym .AND. (abs(gi(1,isym))<1.d-8).and. & (abs(gi(2,isym))<1.d-8).and. & (abs(gi(3,isym))<1.d-8) ) END DO symmorphic_or_nzb=result_sym END IF RETURN END FUNCTION symmorphic_or_nzb PHonon/PH/io_dyn_mat.f900000644000175000017500000004513612341332530013315 0ustar mbamba! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- MODULE io_dyn_mat !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write the dynamical ! matrix and the interatomic force constants files in xml format. ! USE iotk_module ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: write_dyn_mat_header, write_dyn_mat, write_dyn_mat_tail, & write_ifc, read_dyn_mat_param, read_dyn_mat_header, read_dyn_mat, & read_dyn_mat_tail, read_ifc, read_ifc_param ! INTEGER, PRIVATE :: iunout ! CHARACTER(iotk_attlenx) :: attr ! CONTAINS ! SUBROUTINE write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqs, epsil, zstareu, lraman, ramtns) ! USE constants, ONLY : FPI, BOHR_RADIUS_ANGS INTEGER, INTENT(IN) :: ntyp, nat, ibrav, nspin_mag, nqs CHARACTER(LEN=256), INTENT(IN) :: fildyn CHARACTER(LEN=3), INTENT(IN) :: atm(ntyp) REAL(DP), INTENT(IN) :: celldm(6) REAL(DP), INTENT(IN) :: at(3,3) REAL(DP), INTENT(IN) :: bg(3,3) REAL(DP), INTENT(IN) :: omega REAL(DP), INTENT(IN) :: amass(ntyp) REAL(DP), INTENT(IN) :: tau(3,nat) REAL(DP), INTENT(IN) :: m_loc(3,nat) REAL(DP), INTENT(IN), OPTIONAL :: epsil(3,3) REAL(DP), INTENT(IN), OPTIONAL :: zstareu(3,3,nat) LOGICAL, INTENT(IN), OPTIONAL :: lraman REAL(DP), INTENT(IN), OPTIONAL :: ramtns(3,3,3,nat) INTEGER, INTENT(IN) :: ityp(nat) INTEGER :: ierr, na, nt, kc, ibrav_ REAL(DP) :: aux(3,3), celldm_(6) REAL (DP), PARAMETER :: convfact = BOHR_RADIUS_ANGS**2 IF ( ionode ) THEN ! CALL iotk_free_unit( iunout, ierr ) ! END IF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'write_dyn_mat_header', 'no free units to write ', ierr ) IF ( ionode ) THEN ! ! ... open XML descriptor ! ierr=0 CALL iotk_open_write( iunout, FILE = TRIM( fildyn ) // '.xml', & BINARY = .FALSE., IERR = ierr ) ENDIF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'write_dyn_mat_header', 'error opening the dyn mat file ', ierr ) ! IF (ionode) THEN CALL iotk_write_begin(iunout, "GEOMETRY_INFO" ) ! CALL iotk_write_dat(iunout, "NUMBER_OF_TYPES", ntyp ) CALL iotk_write_dat(iunout, "NUMBER_OF_ATOMS", nat ) ibrav_=0 CALL iotk_write_dat(iunout, "BRAVAIS_LATTICE_INDEX", ibrav_ ) CALL iotk_write_dat(iunout, "SPIN_COMPONENTS", nspin_mag ) celldm_=0.0_DP celldm_(1)=celldm(1) CALL iotk_write_dat(iunout, "CELL_DIMENSIONS", celldm_ ) CALL iotk_write_dat(iunout, "AT", at, COLUMNS=3 ) CALL iotk_write_dat(iunout, "BG", bg, COLUMNS=3 ) CALL iotk_write_dat(iunout, "UNIT_CELL_VOLUME_AU", omega ) DO nt=1, ntyp CALL iotk_write_dat(iunout,"TYPE_NAME"//TRIM(iotk_index(nt)),atm(nt)) CALL iotk_write_dat(iunout,"MASS" // TRIM(iotk_index(nt)),amass(nt)) ENDDO DO na=1,nat CALL iotk_write_attr( attr, "SPECIES", & & atm( ityp(na) ), FIRST = .TRUE. ) CALL iotk_write_attr( attr, "INDEX", ityp(na) ) CALL iotk_write_attr( attr, "TAU", tau(:,na) ) CALL iotk_write_empty( iunout, & & "ATOM" // TRIM(iotk_index(na)), attr ) IF (nspin_mag==4) & CALL iotk_write_dat(iunout,"STARTING_MAG_"//TRIM(iotk_index(na)),& m_loc(:,na),COLUMNS=3) END DO CALL iotk_write_dat(iunout,"NUMBER_OF_Q",nqs) CALL iotk_write_end(iunout, "GEOMETRY_INFO" ) IF (present(epsil)) THEN CALL iotk_write_begin(iunout, "DIELECTRIC_PROPERTIES" ) CALL iotk_write_dat(iunout,"EPSILON",epsil,COLUMNS=3) IF (present(zstareu)) THEN CALL iotk_write_begin(iunout, "ZSTAR" ) DO na=1, nat CALL iotk_write_dat(iunout,"Z_AT_"//TRIM(iotk_index(na)),& zstareu(:,:,na),COLUMNS=3) ENDDO CALL iotk_write_end(iunout, "ZSTAR" ) ENDIF IF (PRESENT(lraman)) THEN IF (lraman) THEN CALL iotk_write_begin(iunout,"RAMAN_TENSOR_A2") DO na = 1, nat DO kc = 1, 3 aux(:,:) = ramtns(:, :, kc, na)*omega/fpi*convfact CALL iotk_write_dat(iunout, & "RAMAN_S_ALPHA"//TRIM(iotk_index(na)) & // TRIM(iotk_index(kc)),aux, COLUMNS=3) ENDDO ENDDO CALL iotk_write_END(iunout,"RAMAN_TENSOR_A2") ENDIF ENDIF CALL iotk_write_end(iunout, "DIELECTRIC_PROPERTIES" ) ENDIF ENDIF ! RETURN END SUBROUTINE write_dyn_mat_header SUBROUTINE write_dyn_mat(nat,iq,xq,phi) INTEGER, INTENT(IN) :: nat, iq REAL(DP), INTENT(IN) :: xq(3) COMPLEX(DP), INTENT(IN) :: phi(3,3,nat,nat) INTEGER :: na, nb IF (.NOT.ionode) RETURN CALL iotk_write_begin(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) CALL iotk_write_dat(iunout,"Q_POINT",xq,COLUMNS=3) DO na=1, nat DO nb=1,nat CALL iotk_write_dat(iunout,"PHI"//TRIM(iotk_index(na))& &//TRIM(iotk_index(nb)),phi(:,:,na,nb),COLUMNS=1) ENDDO ENDDO CALL iotk_write_end(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) RETURN END SUBROUTINE write_dyn_mat SUBROUTINE write_dyn_mat_tail(nat,omega2,u) USE constants, ONLY : RY_TO_THZ, RY_TO_CMM1 INTEGER, INTENT(IN) :: nat REAL(DP), INTENT(IN) :: omega2(3*nat) COMPLEX(DP), INTENT(IN) :: u(3*nat,3*nat) REAL(DP) :: omega(2), om INTEGER :: mu IF (.NOT. ionode) RETURN CALL iotk_write_begin( iunout, "FREQUENCIES_THZ_CMM1" ) DO mu=1,3*nat om = SIGN( SQRT( ABS(omega2(mu)) ), omega2(mu) ) omega(1) = om * RY_TO_THZ omega(2) = om * RY_TO_CMM1 CALL iotk_write_dat(iunout,"OMEGA"//TRIM(iotk_index(mu)),& omega, COLUMNS=2) CALL iotk_write_dat(iunout,"DISPLACEMENT"//TRIM(iotk_index(mu)),& u(:,mu), COLUMNS=1) END DO CALL iotk_write_end( iunout, "FREQUENCIES_THZ_CMM1" ) CALL iotk_close_write( iunout ) RETURN END SUBROUTINE write_dyn_mat_tail SUBROUTINE write_ifc( nr1, nr2, nr3, nat, phid) INTEGER, INTENT(IN) :: nr1, nr2, nr3, nat COMPLEX(DP), INTENT(IN) :: phid(nr1*nr2*nr3,3,3,nat,nat) INTEGER :: meshfft(3) INTEGER :: na, nb, nn, m1, m2, m3 REAL(DP) :: aux(3,3) IF (.NOT.ionode) RETURN meshfft(1)=nr1 meshfft(2)=nr2 meshfft(3)=nr3 CALL iotk_write_begin( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_write_dat( iunout, "MESH_NQ1_NQ2_NQ3", meshfft, COLUMNS=3 ) DO na=1,nat DO nb=1,nat nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 CALL iotk_write_begin( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) aux(:,:)=DBLE(phid(nn,:,:,na,nb)) CALL iotk_write_dat( iunout, 'IFC', aux, COLUMNS=3 ) CALL iotk_write_end( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) ENDDO ENDDO ENDDO ENDDO ENDDO CALL iotk_write_end( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_close_write( iunout ) RETURN END SUBROUTINE write_ifc SUBROUTINE read_dyn_mat_param(fildyn, ntyp, nat ) CHARACTER(LEN=256), INTENT(IN) :: fildyn INTEGER, INTENT(OUT) :: ntyp, nat INTEGER :: ierr IF ( ionode ) THEN ! CALL iotk_free_unit( iunout, ierr ) ! END IF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'read_dyn_mat_param', 'no free units to write ', ierr ) IF ( ionode ) THEN ! ! ... open XML descriptor ! ierr=0 CALL iotk_open_read( iunout, FILE = TRIM( fildyn ) // '.xml', & BINARY = .FALSE., IERR = ierr ) ENDIF CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'read_dyn_mat_param', 'error opening the dyn mat file ', ierr ) ! IF (ionode) THEN CALL iotk_scan_begin(iunout, "GEOMETRY_INFO" ) ! CALL iotk_scan_dat(iunout,"NUMBER_OF_TYPES",ntyp) CALL iotk_scan_dat(iunout,"NUMBER_OF_ATOMS",nat) CALL iotk_scan_end(iunout, "GEOMETRY_INFO" ) ENDIF CALL mp_bcast(ntyp, ionode_id, intra_image_comm) CALL mp_bcast(nat, ionode_id, intra_image_comm) RETURN END SUBROUTINE read_dyn_mat_param SUBROUTINE read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqs, lrigid, epsil, zstareu, lraman, ramtns) INTEGER, INTENT(IN) :: ntyp, nat INTEGER, INTENT(OUT) :: ibrav, nspin_mag, nqs CHARACTER(LEN=3), INTENT(OUT) :: atm(ntyp) REAL(DP), INTENT(OUT) :: celldm(6) REAL(DP), INTENT(OUT) :: at(3,3) REAL(DP), INTENT(OUT) :: bg(3,3) REAL(DP), INTENT(OUT) :: omega REAL(DP), INTENT(OUT) :: amass(ntyp) REAL(DP), INTENT(OUT) :: tau(3,nat) REAL(DP), INTENT(OUT) :: m_loc(3,nat) INTEGER, INTENT(OUT) :: ityp(nat) REAL(DP), INTENT(OUT), OPTIONAL :: epsil(3,3) REAL(DP), INTENT(OUT), OPTIONAL :: zstareu(3,3,nat) LOGICAL, INTENT(OUT), OPTIONAL :: lrigid LOGICAL, INTENT(OUT), OPTIONAL :: lraman REAL(DP), INTENT(OUT), OPTIONAL :: ramtns(3,3,3,nat) REAL(DP) :: aux(3,3) INTEGER :: nt, na, kc LOGICAL :: found_z, lrigid_ ! IF (ionode) THEN CALL iotk_scan_begin( iunout, "GEOMETRY_INFO" ) ! CALL iotk_scan_dat( iunout, "BRAVAIS_LATTICE_INDEX", ibrav ) CALL iotk_scan_dat( iunout, "SPIN_COMPONENTS", nspin_mag ) CALL iotk_scan_dat( iunout, "CELL_DIMENSIONS", celldm ) CALL iotk_scan_dat( iunout, "AT", at ) CALL iotk_scan_dat( iunout, "BG", bg ) CALL iotk_scan_dat( iunout, "UNIT_CELL_VOLUME_AU", omega ) DO nt=1, ntyp CALL iotk_scan_dat(iunout,"TYPE_NAME"//TRIM(iotk_index(nt)),atm(nt)) CALL iotk_scan_dat(iunout,"MASS" // TRIM(iotk_index(nt)),amass(nt)) ENDDO DO na=1,nat CALL iotk_scan_empty( iunout,"ATOM" // TRIM( iotk_index(na) ), attr ) CALL iotk_scan_attr( attr, "INDEX", ityp(na) ) CALL iotk_scan_attr( attr, "TAU", tau(:,na) ) IF (nspin_mag==4) & CALL iotk_scan_dat(iunout,"STARTING_MAG_"//TRIM(iotk_index(na)),& m_loc(:,na)) ENDDO CALL iotk_scan_dat(iunout,"NUMBER_OF_Q",nqs) CALL iotk_scan_end(iunout, "GEOMETRY_INFO" ) IF (PRESENT(lrigid)) lrigid=.FALSE. IF (PRESENT(epsil)) THEN CALL iotk_scan_begin(iunout, "DIELECTRIC_PROPERTIES", FOUND=lrigid_) IF (PRESENT(lrigid)) lrigid=lrigid_ IF (lrigid_) THEN CALL iotk_scan_dat(iunout,"EPSILON",epsil) CALL iotk_scan_begin(iunout, "ZSTAR", FOUND=found_z ) IF (found_z) THEN DO na=1, nat CALL iotk_scan_dat(iunout,"Z_AT_"//TRIM(iotk_index(na)),& aux(:,:)) IF (PRESENT(zstareu)) zstareu(:,:,na)=aux ENDDO CALL iotk_scan_end(iunout, "ZSTAR" ) ELSE IF (PRESENT(zstareu)) zstareu=0.0_DP ENDIF IF (PRESENT(lraman)) THEN CALL iotk_scan_begin(iunout,"RAMAN_TENSOR_A2",found=lraman) IF (lraman) THEN DO na = 1, nat DO kc = 1, 3 CALL iotk_scan_dat(iunout, & "RAMAN_S_ALPHA"//TRIM(iotk_index(na)) & // TRIM(iotk_index(kc)),aux) IF (PRESENT(ramtns)) ramtns(:, :, kc, na) = aux(:,:) ENDDO ENDDO CALL iotk_scan_END(iunout,"RAMAN_TENSOR_A2") ELSE IF (PRESENT(ramtns)) ramtns=0.0_DP ENDIF ENDIF CALL iotk_scan_end(iunout, "DIELECTRIC_PROPERTIES" ) ELSE IF (PRESENT(epsil)) epsil=0.0_DP IF (PRESENT(zstareu)) zstareu=0.0_DP IF (PRESENT(ramtns)) ramtns=0.0_DP ENDIF ENDIF ENDIF CALL mp_bcast(ibrav,ionode_id, intra_image_comm) CALL mp_bcast(nspin_mag,ionode_id, intra_image_comm) CALL mp_bcast(celldm,ionode_id, intra_image_comm) CALL mp_bcast(at,ionode_id, intra_image_comm) CALL mp_bcast(bg,ionode_id, intra_image_comm) CALL mp_bcast(omega,ionode_id, intra_image_comm) CALL mp_bcast(atm,ionode_id, intra_image_comm) CALL mp_bcast(amass,ionode_id, intra_image_comm) CALL mp_bcast(ityp,ionode_id, intra_image_comm) CALL mp_bcast(tau,ionode_id, intra_image_comm) CALL mp_bcast(m_loc,ionode_id, intra_image_comm) CALL mp_bcast(nqs,ionode_id, intra_image_comm) IF (PRESENT(lrigid)) CALL mp_bcast(lrigid,ionode_id, intra_image_comm) IF (PRESENT(epsil)) CALL mp_bcast(epsil,ionode_id, intra_image_comm) IF (PRESENT(zstareu)) CALL mp_bcast(zstareu,ionode_id, intra_image_comm) IF (PRESENT(lraman)) CALL mp_bcast(lraman,ionode_id, intra_image_comm) IF (PRESENT(ramtns)) CALL mp_bcast(ramtns,ionode_id, intra_image_comm) RETURN END SUBROUTINE read_dyn_mat_header SUBROUTINE read_dyn_mat(nat,iq,xq,dyn) ! ! This routine reads the dynamical matrix file. The file is assumed to ! be already opened. iq is the number of the dynamical matrix to read. ! INTEGER, INTENT(IN) :: nat, iq REAL(DP), INTENT(OUT) :: xq(3) COMPLEX(DP), INTENT(OUT) :: dyn(3,3,nat,nat) INTEGER :: na, nb IF (ionode) THEN CALL iotk_scan_begin(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) CALL iotk_scan_dat(iunout,"Q_POINT",xq) DO na=1, nat DO nb=1,nat CALL iotk_scan_dat(iunout,"PHI"//TRIM(iotk_index(na))& &//TRIM(iotk_index(nb)),dyn(:,:,na,nb)) ENDDO ENDDO CALL iotk_scan_end(iunout, "DYNAMICAL_MAT_"//TRIM(iotk_index(iq)) ) ENDIF CALL mp_bcast(xq, ionode_id, intra_image_comm) CALL mp_bcast(dyn, ionode_id, intra_image_comm) RETURN END SUBROUTINE read_dyn_mat SUBROUTINE read_dyn_mat_tail(nat,omega,u) ! ! The output of the routine in a.u. ! USE constants, ONLY : RY_TO_THZ INTEGER, INTENT(IN) :: nat REAL(DP), INTENT(OUT), OPTIONAL :: omega(3*nat) COMPLEX(DP), INTENT(OUT), OPTIONAL :: u(3*nat,3*nat) REAL(DP) :: omega_(2) INTEGER :: mu IF (PRESENT(u).AND..NOT.PRESENT(omega)) & CALL errore('read_dyn_mat_tail','omega must be present to read u',1) IF (ionode) THEN IF (PRESENT(omega)) THEN CALL iotk_scan_begin( iunout, "FREQUENCIES_THZ_CMM1" ) DO mu=1,3*nat CALL iotk_scan_dat(iunout,"OMEGA"//TRIM(iotk_index(mu)), omega_) omega(mu)=omega_(1) / RY_TO_THZ IF (PRESENT(u)) CALL iotk_scan_dat(iunout, & "DISPLACEMENT"//TRIM(iotk_index(mu)),u(:,mu)) END DO CALL iotk_scan_end( iunout, "FREQUENCIES_THZ_CMM1" ) ENDIF CALL iotk_close_read( iunout ) END IF IF (PRESENT(omega)) CALL mp_bcast(omega, ionode_id, intra_image_comm) IF (PRESENT(u)) CALL mp_bcast(u, ionode_id, intra_image_comm) RETURN END SUBROUTINE read_dyn_mat_tail SUBROUTINE read_ifc_param( nr1, nr2, nr3 ) ! ! To read the interatomic force constant the following sequence should ! be used: ! read_dyn_mat_param ! read_dyn_mat_header ! read_ifc_param ! read_ifc ! INTEGER, INTENT(OUT) :: nr1, nr2, nr3 INTEGER :: meshfft(3) IF (ionode) THEN CALL iotk_scan_begin( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_scan_dat( iunout, "MESH_NQ1_NQ2_NQ3", meshfft ) nr1 = meshfft(1) nr2 = meshfft(2) nr3 = meshfft(3) CALL iotk_scan_end( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) ENDIF CALL mp_bcast(nr1, ionode_id, intra_image_comm) CALL mp_bcast(nr2, ionode_id, intra_image_comm) CALL mp_bcast(nr3, ionode_id, intra_image_comm) RETURN END SUBROUTINE read_ifc_param SUBROUTINE read_ifc( nr1, nr2, nr3, nat, phid) INTEGER, INTENT(IN) :: nr1, nr2, nr3, nat REAL(DP), INTENT(OUT) :: phid(nr1*nr2*nr3,3,3,nat,nat) INTEGER :: na, nb, nn, m1, m2, m3 REAL(DP) :: aux(3,3) IF (ionode) THEN CALL iotk_scan_begin( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) DO na=1,nat DO nb=1,nat nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 CALL iotk_scan_begin( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) CALL iotk_scan_dat( iunout, 'IFC', aux ) phid(nn,:,:,na,nb) = aux(:,:) CALL iotk_scan_end( iunout, "s_s1_m1_m2_m3" // & TRIM(iotk_index(na)) // TRIM(iotk_index(nb)) // & TRIM(iotk_index(m1)) // TRIM(iotk_index(m2)) // & TRIM(iotk_index(m3)) ) ENDDO ENDDO ENDDO ENDDO ENDDO CALL iotk_scan_end( iunout, "INTERATOMIC_FORCE_CONSTANTS" ) CALL iotk_close_read( iunout ) ENDIF CALL mp_bcast(phid,ionode_id, intra_image_comm) RETURN END SUBROUTINE read_ifc END MODULE io_dyn_mat PHonon/PH/compute_weight.f900000644000175000017500000000471512341332530014214 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_weight (wgg) !----------------------------------------------------------------------- ! ! This routine implements Eq.B19 of Ref.[1]. It computes the ! weight to give to the v,v' terms in the orthogonality term. ! [1] PRB 64, 235118 (2001). ! USE kinds, ONLY : DP USE klist, ONLY : wk, lgauss, degauss, ngauss USE ener, ONLY : ef USE wvfct, ONLY : nbnd, wg, et USE paw_variables, ONLY : okpaw USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : rec_code_read implicit none real(DP) :: wgg (nbnd, nbnd, nksq) ! output: the weights integer :: ik, ikk, ikq, ibnd, jbnd ! counters real(DP) :: wg1, wg2, theta ! auxiliary variables real(DP), external :: wgauss real(DP), parameter :: eps = 1.0d-12 ! ! the weights are computed for each k point ... ! if (rec_code_read >= -20.AND..NOT.okpaw) return do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) ! ! each band v ... ! do ibnd = 1, nbnd if (wk (ikk) .eq.0.d0) then wg1 = 0.d0 else wg1 = wg (ibnd, ikk) / wk (ikk) endif ! ! and each band v' ... ! do jbnd = 1, nbnd if (lgauss) then theta = wgauss ( (et (jbnd,ikq) - et (ibnd,ikk) ) / degauss, 0) wg2 = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) else IF (et (jbnd,ikq) > et (ibnd,ikk)) THEN theta = 1.0d0 ELSE theta = 0.d0 ENDIF IF (ABS(et (jbnd,ikq) - et (ibnd,ikk)) < 1.d-8) theta=0.5d0 if (wk (ikk) .le.eps) then wg2 = 0.d0 else wg2 = wg (jbnd, ikk) / wk (ikk) endif endif wgg (ibnd, jbnd, ik) = wg1 * (1.d0 - theta) + wg2 * theta enddo enddo ! do ibnd=1,nbnd ! do jbnd=1,nbnd ! WRITE( stdout,'(3i5,f20.10)') ibnd, jbnd, ik,wgg(ibnd,jbnd,ik) ! enddo ! enddo enddo ! call stop_ph(.true.) return end subroutine compute_weight PHonon/PH/addusldos.f900000644000175000017500000000570312341332530013151 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusldos (ldos, becsum1) !---------------------------------------------------------------------- ! ! This routine adds to the local DOS the part which is due to ! the US augmentation. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp use fft_base, only: dfftp use fft_interfaces, only: invfft USE gvect, ONLY : nl, eigts1, eigts2, eigts3, mill, gg, g, ngm USE wavefunctions_module, ONLY: psic USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE noncollin_module, ONLY : nspin_mag implicit none complex(DP) :: ldos (dfftp%nnr, nspin_mag) ! local density of states real(DP) :: becsum1 ( (nhm * (nhm + 1) ) / 2, nat, nspin_mag) ! input: the becsum1 ter ! ! here the local variables ! integer :: ig, na, nt, ih, jh, ijh, is ! counters real(DP), allocatable :: ylmk0 (:,:), qmod (:) ! the spherical harmonics ! the modulus of G complex(DP), allocatable :: aux (:,:), qgm (:) ! work space allocate (aux ( ngm , nspin_mag)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm ( ngm)) allocate (qmod( ngm)) aux (:,:) = (0.d0,0.d0) call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then ! ! Multiply becsum and qg with the correct structure factor ! do is = 1, nspin_mag do ig = 1, ngm aux (ig, is) = aux (ig, is) + & qgm (ig) * becsum1 (ijh, na, is) * & ( eigts1 (mill(1,ig), na) * & eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) ) enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space and adds to the charge density ! if (okvan) then do is = 1, nspin_mag psic (:) = (0.d0,0.d0) do ig = 1, ngm psic (nl (ig) ) = aux (ig, is) enddo CALL invfft ('Dense', psic, dfftp) call daxpy (dfftp%nnr, 1.d0, psic, 2, ldos(1,is), 2 ) enddo endif deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (aux) return end subroutine addusldos PHonon/PH/raman_mat.f900000644000175000017500000002516312341332530013130 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine raman_mat !----------------------------------------------------------------------- ! ! Reads on the disk all the necessary wavefunctions and computes ! the raman tensor ! USE kinds, ONLY : DP USE becmod, ONLY : calbec USE constants,ONLY : e2, fpi USE cell_base,ONLY : at, bg, omega, tpiba USE gvect, ONLY : g USE klist, ONLY : wk, xk USE io_files, ONLY : iunigk USE buffers, ONLY : get_buffer USE ions_base,ONLY : nat USE symme, ONLY : symtensor3 USE uspp, ONLY : nkb, vkb USE wvfct, ONLY : npw, npwx, nbnd, igk USE wavefunctions_module, ONLY: evc USE eqv, ONLY : dvpsi USE phus, ONLY : becp1, alphap USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc USE qpoint, ONLY : npwq, nksq USE ramanm, ONLY : ramtns, jab, a1j, a2j, lrd2w, iud2w USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none logical :: wr_all integer :: ik, ig, ipa, ipb, icr, jcr, iat, ibnd, jbnd, imod, nrec, & il, ntm, ipol ! counter on k-points ! counter on electric field polarizations ! counter on electric field polarizations ! counter on cartesian coordinates ! counter on cartesian coordinates ! counter on atoms ! counter on bands ! counter on atomic displacement mode ! record number real(DP) , allocatable :: wrk (:,:,:), matram(:,:,:,:), matw(:,:,:,:,:) ! working array ! the Raman-tensor: the first two indexes referes to the electric fields, ! the last two to the atomic displacemts ! components of the Raman-tensor: used only for testing purposes real(DP) :: weight, tmp ! weight in the summation over k-points ! working space complex(DP) , allocatable :: uact(:,:), chif(:,:,:), & depsi (:,:,:), auxg(:), evc_sw (:,:), aux1 (:,:), & ps (:,:,:,:), becp1_sw (:,:), alphap_sw (:,:,:) ! pattern of atomic displacements ! array of wavefunctions ! swap space complex(DP) :: tmpc ! the scalar product function complex(DP), EXTERNAL :: zdotc allocate (wrk (6,3*nat,2) ) allocate (matram (3,3,3,nat) ) allocate (matw (3,3,3,nat,4) ) allocate (uact (3*nat,3*nat) ) allocate (chif (npwx,nbnd,6) ) allocate (depsi (npwx,nbnd,3) ) allocate (auxg (npwx) ) allocate (evc_sw (npwx,nbnd) ) allocate (aux1 (npwx,nbnd) ) allocate (ps (nbnd,nbnd,3,3)) allocate (becp1_sw (nkb,nbnd) ) allocate (alphap_sw (nkb,nbnd,3) ) ! ! Set the atomic displacement pattern ( crystal coordinates ) ! uact (:,:) = (0.d0, 0.d0) do iat = 0, nat - 1 do icr = 1, 3 do jcr = 1, 3 uact (3*iat + jcr, 3*iat + icr) = CMPLX(at (jcr, icr), 0.d0,kind=DP) enddo enddo enddo wrk (:,:,:) = 0.d0 if (nksq.gt.1) rewind (unit = iunigk) ! ! The raman tensor is computed as the sum of three different contribution ! These contributions are calculated in the following loop and stored ! in the two different arrays wrk(:,:,i),i=1,2 ( this may be usefull while ! testing ). ! do ik = 1, nksq ! ! Using weight = 2.d0*wk(ik)*e2, calculates the third derivative of the ! energy with respect to atomic displacemements and with respect to two ! electric fields (units are Bohr^2). ! Using weight = -2.d0*wk(ik)*e2*fpi/omega, calculates the derivative ! of the dielectric constants with respect to atomic-displacem ! (units are Bohr^-1 ). ! weight = -2.d0*wk(ik)*e2 weight = - 2.d0 * wk (ik) * e2 * fpi / omega if (nksq.gt.1) read (iunigk) npw, igk npwq = npw if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1,ik), vkb) do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call get_buffer(depsi (1, 1, ipa), lrdwf, iudwf, nrec) enddo do ipa = 1, 3 do ipb = 1, 3 do ibnd = 1, nbnd_occ (ik) do jbnd = 1, nbnd_occ (ik) ps (ibnd, jbnd, ipa, ipb) = & zdotc (npwq, depsi (1, ibnd, ipa), 1, & depsi (1, jbnd, ipb), 1) enddo enddo enddo enddo call mp_sum ( ps, intra_bgrp_comm ) do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrd2w, iud2w, nrec, -1) enddo do ipa = 1, 6 do ibnd = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd_occ (ik) tmpc = ps (jbnd, ibnd, a1j (ipa), a2j (ipa)) call zaxpy (npwq, tmpc, evc (1, jbnd), 1, auxg, 1) enddo call daxpy (2 * npwq, -1.d0, auxg, 1, chif (1, ibnd, ipa), 1) enddo enddo do imod = 1, 3 * nat call dvqpsi_us (ik, uact (1, imod),.false. ) do ipa = 1, 6 tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + weight * DBLE( zdotc(npwq, & chif (1, ibnd, ipa), 1, dvpsi (1, ibnd), 1) ) enddo wrk (ipa, imod, 1) = wrk (ipa, imod, 1) + tmp enddo enddo ! ! evc, becp1, alphap are written into a swap space ! if (nksq.eq.1) call zcopy (npwx * nbnd, evc, 1, evc_sw, 1) call zcopy (nkb * nbnd, becp1(ik)%k, 1, becp1_sw, 1) DO ipol=1,3 call zcopy (nkb * nbnd, alphap (ipol, ik)%k, 1, alphap_sw(1,1,ipol), 1) ENDDO do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call get_buffer(chif (1, 1, ipa), lrdwf, iudwf, nrec) enddo do imod = 1, 3 * nat do ipa = 1, 3 ! ! initializes some variables used by dvqpsi_us ! call zcopy (npwx * nbnd, chif (1, 1, ipa), 1, evc, 1) call calbec (npw, vkb, evc, becp1(ik) ) do ipb = 1, 3 do ibnd = 1, nbnd do ig = 1, npw aux1 (ig, ibnd) = evc(ig,ibnd) * & tpiba * (0.d0,1.d0) * & ( xk(ipb,ik) + g(ipb,igk(ig)) ) enddo enddo call calbec (npw, vkb, aux1, alphap (ipb,ik) ) enddo call dvqpsi_us (ik, uact (1, imod),.false. ) do ipb = 1, ipa tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + weight * DBLE(zdotc (npwq, & chif (1, ibnd, ipb), 1, dvpsi (1, ibnd), 1) ) enddo wrk (jab (ipa, ipb), imod, 2) = & wrk (jab (ipa, ipb), imod, 2) + tmp enddo enddo enddo ! ! evc, becp1, alphap are restored to their original value ! if (nksq.eq.1) call zcopy (npwx * nbnd, evc_sw, 1, evc, 1) call zcopy (nkb * nbnd, becp1_sw, 1, becp1(ik)%k, 1) do ipol=1,3 call zcopy (nkb * nbnd, alphap_sw(1,1,ipol), 1, alphap(ipol, ik)%k, 1) enddo enddo call mp_sum( wrk, intra_bgrp_comm ) call mp_sum( wrk, inter_pool_comm ) do iat = 1, nat do icr = 1, 3 imod = icr + (iat - 1) * 3 do ipa = 1, 3 do ipb = 1, ipa tmp = wrk (jab (ipa, ipb), imod, 1) + & wrk (jab (ipa, ipb), imod, 2) matw (ipa, ipb, icr, iat, 1) = tmp matw (ipb, ipa, icr, iat, 1) = tmp do il = 1, 2 matw (ipa, ipb, icr, iat, il + 1) = & wrk (jab (ipa, ipb), imod, il) matw (ipb, ipa, icr, iat, il + 1) = & wrk (jab (ipa, ipb), imod, il) enddo enddo enddo enddo enddo ! ! wr_all =.true. ==> writes the two contributions before and after ! symmetrization (used for testing purposes only ) ! wr_all = .false. ntm = 1 if (wr_all ) ntm = 3 do il = 1, ntm call dcopy(27*nat,matw(1,1,1,1,il),1,matram,1) if (wr_all ) then if (il.eq.1) then write(6,'(/,10x,''Raman tensor: Total '',/)') else write(6,'(/,10x,''Raman tensor: contribution # '',i3,/)') & il - 1 endif write(6,'(/,10x,''Unsymmetrized in crystal axis '',/)') call write_raman(matram) endif ! ! Symmetrizes the Raman tensor ! NOte that the output matrix is in cartesian axis ! call symtensor3 ( nat, matram ) if (wr_all ) then write(6,'(/,10x,''Symmetrized in cartesian axis '',/)') call write_raman(matram) endif ! write(6,'(/,10x,''Raman tensor (au^-1) in cartesian axis '',/)') ! if (il == 1) ramtns(:,:,:,:) = matram(:,:,:,:) if (wr_all ) call write_raman(matram) do iat = 1, nat write(6,'(10x,'' atom '',i6)') iat do icr = 1, 3 do ipb = 1, 3 write(6,'(10x,''('',3f18.9,'' )'')') & (matram(ipa,ipb,icr,iat),ipa=1,3) enddo write(6,'(10x)') enddo enddo enddo ! ! write Raman tensor dchi/du = (omega/4pi)*deps/du in A^2 ! it may not be written to file fildyn if trans=.false. ! call write_ramtns (6, ramtns) ! deallocate (wrk ) deallocate (matram ) deallocate (matw ) deallocate (uact ) deallocate (chif ) deallocate (depsi ) deallocate (auxg ) deallocate (evc_sw ) deallocate (aux1 ) deallocate (ps ) deallocate (becp1_sw ) deallocate (alphap_sw ) return end subroutine raman_mat ! !----------------------------------------------------------------------- subroutine write_raman (matram) !----------------------------------------------------------------------- ! use kinds, only : DP USE ions_base, ONLY: nat USE ramanm, ONLY : a1j, a2j implicit none real(DP) :: matram(3,3,3,nat) integer :: icr, iat, ipa character (len=2) :: ch(3), ch2(6) data ch /'X','Y','Z'/ data ch2 /'XX','YY','ZZ','XY','YZ','ZX'/ write(6,'('' at'',7x,3(a2,10x),3x,3(a2,10x) )') & ( ch2 (icr), icr = 1, 6) do iat = 1, nat write(6,'(1x)') do icr = 1, 3 write(6,'(1x,i3,1x,a1,'':'',3f12.6,3x,3f12.6)') & iat, ch (icr), & (matram (a1j (ipa), a2j (ipa), icr, iat), ipa=1,6) enddo enddo return end subroutine write_raman PHonon/PH/write_qplot_data.f900000644000175000017500000000505112341332530014525 0ustar mbamba! ! Copyright (C) 2013 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE write_qplot_data(auxdyn) ! ! This routine writes on output the phonon frequencies in a format that ! can be read by the program plotband. It is used only if the qplot ! option is used in the phonon code. It writes in a file called fildyn.plot ! USE kinds, ONLY : DP USE constants, ONLY : ry_to_cmm1 USE ions_base, ONLY : nat USE disp, ONLY : nqs, omega_disp, x_q, done_iq USE control_ph, ONLY : qplot USE el_phon, ONLY : elph_simple, gamma_disp, el_ph_nsigma USE mp_images, ONLY : nimage USE output, ONLY : fildyn USE io_global, ONLY : ionode IMPLICIT NONE CHARACTER(LEN=256), INTENT(IN) :: auxdyn CHARACTER(LEN=256) :: filename INTEGER, EXTERNAL :: find_free_unit CHARACTER(LEN=6) :: int_to_char REAL(DP) :: w1(3*nat) INTEGER :: iunit INTEGER :: n, i, isig, iq IF ( .NOT. qplot ) CALL errore('write_qplot_data', & 'called in the wrong case', 1) ! ! Do not write if there are more than one image ! IF (nimage > 1) RETURN ! ! This routine writes the files only when all q points have been done. ! DO iq=1,nqs IF (.NOT.done_iq(iq)) RETURN ENDDO IF (ionode) THEN iunit = find_free_unit() filename = TRIM(auxdyn) // '.freq' OPEN (unit=iunit,file=TRIM(filename),status='unknown',form='formatted') WRITE(iunit, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nqs DO n=1, nqs WRITE(iunit,'(10x,3f10.6)') x_q(1,n), x_q(2,n), x_q(3,n) DO i=1, 3*nat w1(i) = SQRT (ABS (omega_disp (i,n)) ) * ry_to_cmm1 IF ( omega_disp(i,n) < 0.d0) w1(i) = - w1(i) ENDDO WRITE(iunit,'(6f10.4)') (w1(i), i=1,3*nat) END DO CLOSE(unit=iunit) IF (elph_simple) THEN DO isig=1, el_ph_nsigma filename = TRIM(auxdyn) // '.elph.'// int_to_char(isig) OPEN (unit=iunit,file=TRIM(filename),status='unknown', & form='formatted') WRITE(iunit, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nqs DO n=1, nqs WRITE(iunit,'(10x,3f10.6)') x_q(1,n), x_q(2,n), x_q(3,n) WRITE(iunit,'(6f10.4)') (gamma_disp(i,isig,n), i=1,3*nat) END DO CLOSE(unit=iunit) END DO ENDIF ENDIF RETURN END SUBROUTINE write_qplot_data PHonon/PH/addnlcc_zstar_eu_us.f900000644000175000017500000000566212341332530015206 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !------------------------------------------------ SUBROUTINE addnlcc_zstar_eu_us( drhoscf ) !----------===================------------------- USE kinds, ONLY : DP USE funct, only : dft_is_gradient USE scf, only : rho, rho_core USE cell_base, ONLY : omega, alat USE gvect, ONLY : ngm, nl, g USE fft_base, ONLY : dfftp USE noncollin_module, ONLY : nspin_lsda, nspin_gga, nspin_mag USE efield_mod, ONLY : zstareu0 USE qpoint, ONLY : xq USE nlcc_ph, ONLY : nlcc_any USE modes, ONLY : npert, nirr USE eqv, ONLY : dmuxc USE gc_ph, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE mp_pools, ONLY : my_pool_id IMPLICIT NONE COMPLEX(DP) :: drhoscf (dfftp%nnr,nspin_mag,3) INTEGER :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 INTEGER :: imode0, npe, ipol REAL(DP) :: fac COMPLEX(DP), DIMENSION(dfftp%nnr) :: drhoc COMPLEX(DP), DIMENSION(dfftp%nnr,nspin_mag) :: dvaux IF (.NOT.nlcc_any) RETURN IF ( my_pool_id /= 0 ) RETURN DO ipol = 1, 3 imode0 = 0 DO irr = 1, nirr npe = npert(irr) ! ! compute the exchange and correlation potential for this mode ! nrtot = dfftp%nr1 * dfftp%nr2 * dfftp%nr3 fac = 1.d0 / DBLE (nspin_lsda) DO ipert = 1, npe mode = imode0 + ipert dvaux = (0.0_dp,0.0_dp) CALL addcore (mode, drhoc) DO is = 1, nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) + fac * rho_core END DO DO is = 1, nspin_mag DO is1 = 1, nspin_mag DO ir = 1, dfftp%nnr dvaux (ir, is) = dvaux (ir, is) + & dmuxc (ir, is, is1) * & drhoscf (ir, is1, ipol) ENDDO ENDDO END DO ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! IF ( dft_is_gradient() ) & CALL dgradcorr (rho%of_r, grho, & dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, drhoscf (1,1,ipert),& dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat, dvaux) DO is = 1, nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core END DO DO is = 1, nspin_lsda zstareu0(ipol,mode) = zstareu0(ipol,mode) - & omega * fac / REAL(nrtot, DP) * & DOT_PRODUCT(dvaux(1:dfftp%nnr,is),drhoc(1:dfftp%nnr)) END DO END DO imode0 = imode0 + npe END DO END DO RETURN END SUBROUTINE addnlcc_zstar_eu_us PHonon/PH/set_defaults_pw.f900000644000175000017500000001402212341332530014351 0ustar mbamba! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE setup_nscf ( newgrid, xq ) !---------------------------------------------------------------------------- ! ! ... This routine initializes variables for the non-scf calculations at k ! ... and k+q required by the linear response calculation at finite q. ! ... In particular: finds the symmetry group of the crystal that leaves ! ... the phonon q-vector (xq) or the single atomic displacement (modenum) ! ... unchanged; determines the k- and k+q points in the irreducible BZ ! ... Needed on input (read from data file): ! ... "nsym" crystal symmetries s, ftau, t_rev, "nrot" lattice symetries "s" ! ... "nkstot" k-points in the irreducible BZ wrt lattice symmetry ! ... Produced on output: ! ... symmetries ordered with the "nsymq" phonon symmetries first ! ... "nkstot" k- and k+q-points in the IBZ calculated for the phonon sym.) ! ... Misc. data needed for running the non-scf calculation ! USE kinds, ONLY : DP USE parameters, ONLY : npk USE io_global, ONLY : stdout USE constants, ONLY : pi, degspin USE cell_base, ONLY : at, bg USE ions_base, ONLY : nat, tau, ityp, zv USE force_mod, ONLY : force USE basis, ONLY : natomwfc USE klist, ONLY : xk, wk, nks, nelec, degauss, lgauss, & nkstot, qnorm USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE symm_base, ONLY : s, t_rev, irt, ftau, nrot, nsym, & time_reversal USE wvfct, ONLY : nbnd, nbndx USE control_flags, ONLY : ethr, isolve, david, max_cg_iter, & noinv, use_para_diag USE el_phon, ONLY : elph_mat USE mp_pools, ONLY : kunit USE spin_orb, ONLY : domag USE control_ph, ONLY : lgamma USE noncollin_module, ONLY : noncolin USE start_k, ONLY : nks_start, xk_start, wk_start, & nk1, nk2, nk3, k1, k2, k3 USE paw_variables, ONLY : okpaw USE modes, ONLY : nsymq, invsymq, minus_q USE uspp_param, ONLY : n_atom_wfc ! IMPLICIT NONE ! REAL (DP), INTENT(IN) :: xq(3) LOGICAL, INTENT (IN) :: newgrid ! REAL (DP), ALLOCATABLE :: rtau (:,:,:) LOGICAL :: magnetic_sym, sym(48) LOGICAL :: skip_equivalence ! IF ( .NOT. ALLOCATED( force ) ) ALLOCATE( force( 3, nat ) ) ! ! ... threshold for diagonalization ethr - should be good for all cases ! ethr= 1.0D-9 / nelec ! ! ... variables for iterative diagonalization ! ... Davdson: isolve=0, david=4 ; CG: isolve=1, david=1 isolve = 0 david = 4 nbndx = david*nbnd max_cg_iter=20 natomwfc = n_atom_wfc( nat, ityp, noncolin ) ! #ifdef __MPI IF ( use_para_diag ) CALL check_para_diag( nbnd ) #else use_para_diag = .FALSE. #endif ! ! ... Symmetry and k-point section ! ! ... time_reversal = use q=>-q symmetry for k-point generation ! magnetic_sym = noncolin .AND. domag ! ! ... smallg_q flags in symmetry operations of the crystal ! ... that are not symmetry operations of the small group of q ! CALL set_small_group_of_q(nsymq,invsymq,minus_q) ! ! ... Input k-points are assumed to be given in the IBZ of the Bravais ! ... lattice, with the full point symmetry of the lattice. ! if( nks_start > 0 .AND. .NOT. newgrid ) then ! ! In this case I keep the same points of the Charge density ! calculations ! nkstot = nks_start xk(:,1:nkstot) = xk_start(:,1:nkstot) wk(1:nkstot) = wk_start(1:nkstot) else ! ! In this case I generate a new set of k-points ! ! In the case of electron-phonon matrix element with ! wannier functions the k-points should not be reduced ! skip_equivalence = elph_mat CALL kpoint_grid ( nrot, time_reversal, skip_equivalence, s, t_rev, & bg, nk1*nk2*nk3, k1,k2,k3, nk1,nk2,nk3, nkstot, xk, wk) endif ! ! ... If some symmetries of the lattice are missing in the crystal, ! ... "irreducible_BZ" computes the missing k-points. ! if(.not.elph_mat) & CALL irreducible_BZ (nrot, s, nsymq, minus_q, magnetic_sym, & at, bg, npk, nkstot, xk, wk, t_rev) ! ! ... add k+q to the list of k ! CALL set_kplusq( xk, wk, xq, nkstot, npk ) ! IF ( lsda ) THEN ! ! ... LSDA case: two different spin polarizations, ! ... each with its own kpoints ! if (nspin /= 2) call errore ('setup_nscf','nspin should be 2; check iosys',1) ! CALL set_kup_and_kdw( xk, wk, isk, nkstot, npk ) ! ELSE IF ( noncolin ) THEN ! ! ... noncolinear magnetism: potential and charge have dimension 4 (1+3) ! if (nspin /= 4) call errore ('setup_nscf','nspin should be 4; check iosys',1) current_spin = 1 ! ELSE ! ! ... LDA case: the two spin polarizations are identical ! wk(1:nkstot) = wk(1:nkstot) * degspin current_spin = 1 ! IF ( nspin /= 1 ) & CALL errore( 'setup_nscf', 'nspin should be 1; check iosys', 1 ) ! END IF ! IF ( nkstot > npk ) CALL errore( 'setup_nscf', 'too many k points', nkstot ) ! ! ...notice: qnorm is used by allocate_nlpot to determine ! the correct size of the interpolation table "qrad" ! qnorm = sqrt(xq(1)**2 + xq(2)**2 + xq(3)**2) ! #ifdef __MPI ! ! ... set the granularity for k-point distribution ! IF ( lgamma ) THEN ! kunit = 1 ! ELSE ! kunit = 2 ! ENDIF ! ! ... distribute k-points (and their weights and spin indices) ! CALL divide_et_impera( xk, wk, isk, lsda, nkstot, nks ) ! #else ! nks = nkstot ! #endif ! RETURN ! END SUBROUTINE setup_nscf PHonon/PH/phq_readin.f900000644000175000017500000006470612341332530013311 0ustar mbamba! ! Copyright (C) 2001-2013 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE phq_readin() !---------------------------------------------------------------------------- ! ! This routine reads the control variables for the program phononq. ! from standard input (unit 5). ! A second routine readfile reads the variables saved on a file ! by the self-consistent program. ! ! USE kinds, ONLY : DP USE parameters, ONLY : nsx USE ions_base, ONLY : nat, ntyp => nsp USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE ions_base, ONLY : amass, atm USE input_parameters, ONLY : max_seconds, nk1, nk2, nk3, k1, k2, k3 USE start_k, ONLY : reset_grid USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, lgauss USE ktetra, ONLY : ltetra USE control_flags, ONLY : gamma_only, tqr, restart, lkpoint_dir, io_level USE uspp, ONLY : okvan USE fixed_occ, ONLY : tfixed_occ USE lsda_mod, ONLY : lsda, nspin USE fft_base, ONLY : dffts USE spin_orb, ONLY : domag USE cellmd, ONLY : lmovecell USE run_info, ONLY : title USE control_ph, ONLY : maxter, alpha_mix, lgamma, lgamma_gamma, epsil, & zue, zeu, xmldyn, newgrid, & trans, reduce_io, tr2_ph, niter_ph, & nmix_ph, ldisp, recover, lrpa, lnoloc, start_irr, & last_irr, start_q, last_q, current_iq, tmp_dir_ph, & ext_recover, ext_restart, u_from_file, ldiag, & search_sym, lqdir, electron_phonon, tmp_dir_phq, & rec_code_read, qplot, only_init, only_wfc, & low_directory_check USE save_ph, ONLY : tmp_dir_save, save_ph_input_variables USE gamma_gamma, ONLY : asr USE qpoint, ONLY : nksq, xq USE partial, ONLY : atomo, nat_todo, nat_todo_input USE output, ONLY : fildyn, fildvscf, fildrho USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq USE io_files, ONLY : outdir, tmp_dir, prefix USE noncollin_module, ONLY : i_cons, noncolin USE ldaU, ONLY : lda_plus_u USE control_flags, ONLY : iverbosity, modenum, twfcollect USE io_global, ONLY : meta_ionode, meta_ionode_id, ionode, ionode_id, stdout USE mp_images, ONLY : nimage, my_image_id, intra_image_comm, & me_image, nproc_image USE mp_global, ONLY : nproc_pool_file, & nproc_bgrp_file, nproc_image_file USE mp_pools, ONLY : nproc_pool, npool USE mp_bands, ONLY : nproc_bgrp, ntask_groups USE paw_variables, ONLY : okpaw USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek USE freq_ph, ONLY : fpol, fiu, nfs USE cryst_ph, ONLY : magnetic_sym USE ph_restart, ONLY : ph_readfile USE xml_io_base, ONLY : create_directory USE el_phon, ONLY : elph,elph_mat,elph_simple,elph_nbnd_min, elph_nbnd_max, & el_ph_sigma, el_ph_nsigma, el_ph_ngauss,auxdvscf USE dfile_star, ONLY : drho_star, dvscf_star ! IMPLICIT NONE ! CHARACTER(LEN=256), EXTERNAL :: trimcheck ! INTEGER :: ios, ipol, iter, na, it, ierr, ierr1 ! integer variable for I/O control ! counter on polarizations ! counter on iterations ! counter on atoms ! counter on types REAL(DP) :: amass_input(nsx) ! save masses read from input here CHARACTER (LEN=256) :: filename ! CHARACTER(LEN=80) :: card CHARACTER(LEN=1), EXTERNAL :: capital CHARACTER(LEN=6) :: int_to_char INTEGER :: i LOGICAL :: nogg LOGICAL :: q2d, q_in_band_form INTEGER, EXTERNAL :: atomic_number REAL(DP), EXTERNAL :: atom_weight LOGICAL, EXTERNAL :: imatches LOGICAL, EXTERNAL :: has_xml LOGICAL :: exst, parallelfs REAL(DP), ALLOCATABLE :: xqaux(:,:) INTEGER, ALLOCATABLE :: wqaux(:) INTEGER :: nqaux, iq ! NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, & nat_todo, iverbosity, outdir, epsil, & trans, zue, zeu, max_seconds, reduce_io, & modenum, prefix, fildyn, fildvscf, fildrho, & ldisp, nq1, nq2, nq3, & eth_rps, eth_ns, lraman, elop, dek, recover, & fpol, asr, lrpa, lnoloc, start_irr, last_irr, & start_q, last_q, nogg, ldiag, search_sym, lqdir, & nk1, nk2, nk3, k1, k2, k3, & drho_star, dvscf_star, only_init, only_wfc, & elph_nbnd_min, elph_nbnd_max, el_ph_ngauss,el_ph_nsigma, el_ph_sigma, & electron_phonon, & q_in_band_form, q2d, qplot, low_directory_check ! tr2_ph : convergence threshold ! amass : atomic masses ! alpha_mix : the mixing parameter ! niter_ph : maximum number of iterations ! nmix_ph : number of previous iterations used in mixing ! nat_todo : number of atom to be displaced ! iverbosity : verbosity control ! outdir : directory where input, output, temporary files reside ! epsil : if true calculate dielectric constant ! trans : if true calculate phonon ! electron-phonon : select the kind of electron-phonon calculation ! elph : if true calculate electron-phonon coefficients ! elph_mat : if true eph coefficients for wannier ! zue : if .true. calculate effective charges ( d force / dE ) ! zeu : if .true. calculate effective charges ( d P / du ) ! lraman : if true calculate raman tensor ! elop : if true calculate electro-optic tensor ! max_seconds : maximum cputime for this run ! reduce_io : reduce I/O to the strict minimum ! modenum : single mode calculation ! prefix : the prefix of files produced by pwscf ! fildyn : output file for the dynamical matrix ! fildvscf : output file containing deltavsc ! fildrho : output file containing deltarho ! fildrho_dir : directory where fildrho files will be stored (default: outdir or ESPRESSO_FILDRHO_DIR variable) ! eth_rps : threshold for calculation of Pc R |psi> (Raman) ! eth_ns : threshold for non-scf wavefunction calculation (Raman) ! dek : delta_xk used for wavefunctions derivation (Raman) ! recover : recover=.true. to restart from an interrupted run ! asr : in the gamma_gamma case apply acoustic sum rule ! start_q : in q list does the q points from start_q to last_q ! last_q : ! start_irr : does the irred. representation from start_irr to last_irr ! last_irr : ! nogg : if .true. lgamma_gamma tricks are not used ! ldiag : if .true. force diagonalization of the dyn mat ! lqdir : if .true. each q writes in its own directory ! search_sym : if .true. analyze symmetry if possible ! nk1,nk2,nk3, ! ik1, ik2, ik3: when specified in input it uses for the phonon run ! a different mesh than that used for the charge density. ! ! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q ! 'for all q' in the star of q with suffix dvscf_star%ext. ! The dvscf_q' is written in the basis dvscf_star%basis; ! if dvscf_star%pat is .true. also save a pattern file. ! dvscf_star%dir, dvscf_star%ext, dvscf_star%basis : see dvscf_star%open ! drho_star%open : like dvscf_star%open but for drho_q ! drho_star%dir, drho_star%ext, drho_star%basis : see drho_star%open ! ! elph_nbnd_min, ! elph_nbnd_max: if (elph_mat=.true.) it dumps the eph matrix element from elph_nbnd_min ! to elph_nbnd_max ! el_ph_ngauss, ! el_ph_nsigma, ! el_ph_sigma : if (elph_mat=.true.) it defines the kind and the val-ue of the ! smearing to be used in the eph coupling calculation. ! qplot, : if true a list of q points is given in input ! q_in_band_form: if true the input list of q points defines paths ! q2d, : if .true. the q list define a mesh in a square. ! low_directory_check : if .true. only the requested representations ! are searched on file ! ! Note: meta_ionode is a single processor that reads the input ! (ionode is also a single processor but per image) ! Data read from input is subsequently broadcast to all processors ! from ionode_id (using the default communicator world_comm) ! IF (meta_ionode) THEN ! ! ... Input from file ? ! CALL input_from_file ( ) ! ! ... Read the first line of the input file ! READ( 5, '(A)', IOSTAT = ios ) title ! ENDIF ! CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore( 'phq_readin', 'reading title ', ABS( ios ) ) CALL mp_bcast(title, meta_ionode_id, world_comm ) ! ! Rewind the input if the title is actually the beginning of inputph namelist ! IF( imatches("&inputph", title) ) THEN WRITE(*, '(6x,a)') "Title line not specified: using 'default'." title='default' IF (meta_ionode) REWIND(5, iostat=ios) CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore('phq_readin', 'Title line missing from input.', abs(ios)) ENDIF ! ! ... set default values for variables in namelist ! tr2_ph = 1.D-12 eth_rps = 1.D-9 eth_ns = 1.D-12 amass(:) = 0.D0 alpha_mix(:) = 0.D0 alpha_mix(1) = 0.7D0 niter_ph = maxter nmix_ph = 4 nat_todo = 0 modenum = 0 iverbosity = 0 trans = .TRUE. lrpa = .FALSE. lnoloc = .FALSE. epsil = .FALSE. zeu = .TRUE. zue = .FALSE. fpol = .FALSE. electron_phonon=' ' elph_nbnd_min = 1 elph_nbnd_max = 0 el_ph_sigma = 0.02 el_ph_nsigma = 30 el_ph_ngauss = 1 lraman = .FALSE. elop = .FALSE. max_seconds = 1.E+7_DP reduce_io = .FALSE. IF ( TRIM(outdir) == './') THEN CALL get_env( 'ESPRESSO_TMPDIR', outdir ) IF ( TRIM( outdir ) == ' ' ) outdir = './' ENDIF prefix = 'pwscf' fildyn = 'matdyn' fildrho = ' ' fildvscf = ' ' ldisp = .FALSE. nq1 = 0 nq2 = 0 nq3 = 0 dek = 1.0d-3 nogg = .FALSE. recover = .FALSE. asr = .FALSE. start_irr = 0 last_irr = -1000 start_q = 1 last_q =-1000 ldiag =.FALSE. lqdir =.FALSE. qplot =.FALSE. q_in_band_form=.FALSE. q2d = .FALSE. only_init = .FALSE. only_wfc = .FALSE. low_directory_check=.FALSE. search_sym =.TRUE. nk1 = 0 nk2 = 0 nk3 = 0 k1 = 0 k2 = 0 k3 = 0 ! drho_star%open = .FALSE. drho_star%basis = 'modes' drho_star%pat = .TRUE. drho_star%ext = 'drho' CALL get_env( 'ESPRESSO_FILDRHO_DIR', drho_star%dir) IF ( TRIM( drho_star%dir ) == ' ' ) & drho_star%dir = TRIM(outdir)//"/Rotated_DRHO/" ! dvscf_star%open = .FALSE. dvscf_star%basis = 'modes' dvscf_star%pat = .FALSE. dvscf_star%ext = 'dvscf' CALL get_env( 'ESPRESSO_FILDVSCF_DIR', dvscf_star%dir) IF ( TRIM( dvscf_star%dir ) == ' ' ) & dvscf_star%dir = TRIM(outdir)//"/Rotated_DVSCF/" ! ! ... reading the namelist inputph ! IF (meta_ionode) READ( 5, INPUTPH, ERR=30, IOSTAT = ios ) 30 CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) ) ! ! ... broadcast all input variables ! CALL bcast_ph_input ( ) CALL mp_bcast(nogg, meta_ionode_id, world_comm ) CALL mp_bcast(q2d, meta_ionode_id, world_comm ) CALL mp_bcast(q_in_band_form, meta_ionode_id, world_comm ) ! tmp_dir = trimcheck (outdir) drho_star%dir=trimcheck(drho_star%dir) dvscf_star%dir=trimcheck(dvscf_star%dir) ! filename for the star must always be automatically generated: IF(drho_star%ext(1:5)/='auto:') drho_star%ext = 'auto:'//drho_star%ext IF(dvscf_star%ext(1:5)/='auto:') dvscf_star%ext = 'auto:'//dvscf_star%ext ! ! ... Check all namelist variables ! IF (tr2_ph <= 0.D0) CALL errore (' phq_readin', ' Wrong tr2_ph ', 1) IF (eth_rps<= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_rps', 1) IF (eth_ns <= 0.D0) CALL errore ( 'phq_readin', ' Wrong eth_ns ', 1) DO iter = 1, maxter IF (alpha_mix (iter) .LT.0.D0.OR.alpha_mix (iter) .GT.1.D0) CALL & errore ('phq_readin', ' Wrong alpha_mix ', iter) ENDDO IF (qplot.AND..NOT.ldisp) CALL errore('phq_readin', & 'qplot requires ldisp=.true.',1) IF (niter_ph.LT.1.OR.niter_ph.GT.maxter) CALL errore ('phq_readin', & ' Wrong niter_ph ', 1) IF (nmix_ph.LT.1.OR.nmix_ph.GT.5) CALL errore ('phq_readin', ' Wrong & &nmix_ph ', 1) IF (iverbosity.NE.0.AND.iverbosity.NE.1) CALL errore ('phq_readin', & &' Wrong iverbosity ', 1) IF (fildyn.EQ.' ') CALL errore ('phq_readin', ' Wrong fildyn ', 1) IF (max_seconds.LT.0.1D0) CALL errore ('phq_readin', ' Wrong max_seconds', 1) IF (only_init.AND.only_wfc) CALL errore('phq_readin', & 'only_init or only_wfc can be .true.', 1) IF (modenum < 0) CALL errore ('phq_readin', ' Wrong modenum ', 1) IF (dek <= 0.d0) CALL errore ( 'phq_readin', ' Wrong dek ', 1) ! SELECT CASE( trim( electron_phonon ) ) CASE( 'simple' ) elph=.true. elph_mat=.false. elph_simple=.true. CASE( 'Wannier' ) elph=.true. elph_mat=.true. elph_simple=.false. auxdvscf=trim(fildvscf) CASE( 'interpolated' ) elph=.true. elph_mat=.false. elph_simple=.false. CASE DEFAULT elph=.false. elph_mat=.false. elph_simple=.false. END SELECT IF (elph.AND.qplot) & CALL errore('phq_readin', 'qplot and elph not implemented',1) IF (ldisp.AND.only_init.AND.(.NOT.lqdir)) & CALL errore('phq_readin', & 'only_init=.TRUE. requires lqdir=.TRUE. or data are lost',1) epsil = epsil .OR. lraman .OR. elop IF (modenum /= 0) search_sym=.FALSE. IF (elph_mat) THEN trans=.false. ELSEIF (.NOT. elph) THEN trans = trans .OR. ldisp ENDIF ! ! Set default value for fildrho and fildvscf if they are required IF ( (lraman.OR.elop.OR.drho_star%open) .AND. fildrho == ' ') fildrho = 'drho' IF ( (elph_mat.OR.dvscf_star%open) .AND. fildvscf == ' ') fildvscf = 'dvscf' ! ! We can calculate dielectric, raman or elop tensors and no Born effective ! charges dF/dE, but we cannot calculate Born effective charges dF/dE ! without epsil. ! IF (zeu) zeu = epsil ! ! reads the q point (just if ldisp = .false.) ! IF (meta_ionode) THEN IF (qplot) THEN READ (5, *, iostat = ios) nqaux ELSE IF (.NOT. ldisp) READ (5, *, iostat = ios) (xq (ipol), ipol = 1, 3) ENDIF END IF CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('phq_readin', 'reading xq', ABS (ios) ) IF (qplot) THEN CALL mp_bcast(nqaux, meta_ionode_id, world_comm ) ALLOCATE(xqaux(3,nqaux)) ALLOCATE(wqaux(nqaux)) IF (meta_ionode) THEN DO iq=1, nqaux READ (5, *, iostat = ios) (xqaux (ipol,iq), ipol = 1, 3), wqaux(iq) ENDDO ENDIF CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('phq_readin', 'reading xq', ABS (ios) ) CALL mp_bcast(xqaux, meta_ionode_id, world_comm ) CALL mp_bcast(wqaux, meta_ionode_id, world_comm ) ELSE CALL mp_bcast(xq, meta_ionode_id, world_comm ) ENDIF IF (.NOT.ldisp) THEN lgamma = xq (1) .EQ.0.D0.AND.xq (2) .EQ.0.D0.AND.xq (3) .EQ.0.D0 IF ( (epsil.OR.zue.or.lraman.or.elop) .AND..NOT.lgamma) & CALL errore ('phq_readin', 'gamma is needed for elec.field', 1) ENDIF IF (zue.AND..NOT.trans) CALL errore ('phq_readin', 'trans must be & &.t. for Zue calc.', 1) IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', & 'only dielectric constant with lrpa or lnoloc',1) IF (lrpa.or.lnoloc) THEN zeu=.FALSE. lraman=.FALSE. elop = .FALSE. ENDIF ! ! reads the frequencies ( just if fpol = .true. ) ! IF ( fpol ) THEN IF ( .NOT. epsil) CALL errore ('phq_readin', & 'fpol=.TRUE. needs epsil=.TRUE.', 1 ) nfs=0 IF (meta_ionode) THEN READ (5, *, iostat = ios) card IF ( TRIM(card)=='FREQUENCIES'.OR. & TRIM(card)=='frequencies'.OR. & TRIM(card)=='Frequencies') THEN READ (5, *, iostat = ios) nfs ENDIF ENDIF CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('phq_readin', 'reading number of FREQUENCIES', ABS(ios) ) CALL mp_bcast(nfs, meta_ionode_id, world_comm ) if (nfs < 1) call errore('phq_readin','Too few frequencies',1) ALLOCATE(fiu(nfs)) IF (meta_ionode) THEN IF ( TRIM(card) == 'FREQUENCIES' .OR. & TRIM(card) == 'frequencies' .OR. & TRIM(card) == 'Frequencies' ) THEN DO i = 1, nfs READ (5, *, iostat = ios) fiu(i) END DO END IF END IF CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('phq_readin', 'reading FREQUENCIES card', ABS(ios) ) CALL mp_bcast(fiu, meta_ionode_id, world_comm ) ELSE nfs=1 ALLOCATE(fiu(1)) fiu=0.0_DP END IF ! ! ! Here we finished the reading of the input file. ! Now allocate space for pwscf variables, read and check them. ! ! amass will also be read from file: ! save its content in auxiliary variables ! amass_input(:)= amass(:) ! tmp_dir_save=tmp_dir tmp_dir_ph= TRIM (tmp_dir) // '_ph' // TRIM(int_to_char(my_image_id)) //'/' CALL check_tempdir ( tmp_dir_ph, exst, parallelfs ) tmp_dir_phq=tmp_dir_ph ext_restart=.FALSE. ext_recover=.FALSE. rec_code_read=-1000 IF (recover) THEN ! ! With a recover run we read here the mesh of q points, the current iq, ! and the current frequency ! CALL ph_readfile('init', 0, 0, ierr) CALL ph_readfile('status_ph', 0, 0, ierr1) ! ! If some error occured here, we cannot recover the run ! IF (ierr /= 0 .OR. ierr1 /= 0 ) THEN write(stdout,'(5x,"Run is not recoverable starting from scratch")') recover=.FALSE. goto 1001 ENDIF ! ! We check if the bands and the information on the pw run are in the directory ! written by the phonon code for the current q point. If the file exists ! we read from there, otherwise use the information in outdir. ! IF (lqdir) THEN tmp_dir_phq= TRIM (tmp_dir_ph) //TRIM(prefix)//& & '.q_' // TRIM(int_to_char(current_iq))//'/' CALL check_restart_recover(ext_recover, ext_restart) IF (.NOT.ext_recover.AND..NOT.ext_restart) tmp_dir_phq=tmp_dir_ph ENDIF ! filename=TRIM(tmp_dir_phq)//TRIM(prefix)//'.save/data-file.xml' IF (ionode) inquire (file =TRIM(filename), exist = exst) ! CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! ! If this file exist we use it to recover the pw.x informations ! IF (exst) tmp_dir=tmp_dir_phq u_from_file=.true. ENDIF 1001 CONTINUE IF (qplot.AND..NOT.recover) THEN IF (q2d) THEN nqs=wqaux(2)*wqaux(3) ALLOCATE(x_q(3,nqs)) ALLOCATE(wq(nqs)) CALL generate_k_in_plane(nqaux, xqaux, wqaux, x_q, wq, nqs) ELSEIF (q_in_band_form) THEN nqs=SUM(wqaux(1:nqaux-1))+1 DO i=1,nqaux-1 IF (wqaux(i)==0) nqs=nqs+1 ENDDO ALLOCATE(x_q(3,nqs)) ALLOCATE(wq(nqs)) CALL generate_k_along_lines(nqaux, xqaux, wqaux, x_q, wq, nqs) ELSE nqs=nqaux ALLOCATE(x_q(3,nqs)) ALLOCATE(wq(nqs)) wq(:)=wqaux(:) x_q(:,1:nqs)=xqaux(:,1:nqs) ENDIF DEALLOCATE(xqaux) DEALLOCATE(wqaux) ALLOCATE(lgamma_iq(nqs)) DO iq=1, nqs lgamma_iq(iq)= ( ABS(x_q(1,iq)) .LT. 1.0e-10_dp ) .AND. & ( ABS(x_q(2,iq)) .LT. 1.0e-10_dp ) .AND. & ( ABS(x_q(3,iq)) .LT. 1.0e-10_dp ) ENDDO WRITE(stdout, '(//5x,"Dynamical matrices for q-points given in input")') WRITE(stdout, '(5x,"(",i4,"q-points):")') nqs WRITE(stdout, '(5x," N xq(1) xq(2) xq(3) " )') DO iq = 1, nqs WRITE(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq) END DO ENDIF CALL read_file ( ) magnetic_sym=noncolin .AND. domag ! ! init_start_grid returns .true. if a new k-point grid is set from values ! read from input (this happens if nk1*nk2*nk3, else it returns .false., ! leaves the current values, as read in read_file, unchanged) ! newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3) ! tmp_dir=tmp_dir_save ! IF (modenum > 3*nat) CALL errore ('phq_readin', ' Wrong modenum ', 2) IF (gamma_only) CALL errore('phq_readin',& 'cannot start from pw.x data file using Gamma-point tricks',1) IF (lda_plus_u) CALL errore('phq_readin',& 'The phonon code with LDA+U is not yet available',1) IF (okpaw.and.(lraman.or.elop)) CALL errore('phq_readin',& 'The phonon code with paw and raman or elop is not yet available',1) IF (okpaw.and.noncolin.and.domag) CALL errore('phq_readin',& 'The phonon code with paw and domag is not available yet',1) IF (okvan.and.(lraman.or.elop)) CALL errore('phq_readin',& 'The phonon code with US-PP and raman or elop not yet available',1) IF (noncolin.and.(lraman.or.elop)) CALL errore('phq_readin', & 'lraman, elop, and noncolin not programed',1) IF (lmovecell) CALL errore('phq_readin', & 'The phonon code is not working after vc-relax',1) IF (reduce_io) io_level=0 IF (nproc_image /= nproc_image_file .and. .not. twfcollect) & CALL errore('phq_readin',& 'pw.x run with a different number of processors. Use wf_collect=.true.',1) IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect) & CALL errore('phq_readin',& 'pw.x run with a different number of pools. Use wf_collect=.true.',1) ! ! Task groups not used in phonon. Activated only in some places ! IF (ntask_groups > 1) dffts%have_task_groups=.FALSE. IF (nproc_bgrp_file /= nproc_bgrp .AND. .NOT. twfcollect) & CALL errore('phq_readin','pw.x run with different band parallelization',1) if(elph_mat.and.fildvscf.eq.' ') call errore('phq_readin',& 'el-ph with wannier requires fildvscf',1) IF(elph_mat.and.npool.ne.1) call errore('phq_readin',& 'el-ph with wannier : pools not implemented',1) IF(elph.and.nimage>1) call errore('phq_readin',& 'el-ph with images not implemented',1) IF (elph.OR.fildvscf /= ' ') lqdir=.TRUE. IF(dvscf_star%open.and.nimage>1) CALL errore('phq_readin',& 'dvscf_star with image parallelization is not yet available',1) IF(drho_star%open.and.nimage>1) CALL errore('phq_readin',& 'drho_star with image parallelization is not yet available',1) IF (.NOT.ldisp) lqdir=.FALSE. IF (i_cons /= 0) & CALL errore('phq_readin',& 'The phonon code with constrained magnetization is not yet available',1) IF (two_fermi_energies .AND. (ltetra .OR. lgauss)) & CALL errore('phq_readin',& 'The phonon code with two fermi energies is not available for metals',1) IF (tqr) CALL errore('phq_readin',& 'The phonon code with Q in real space not available',1) IF (start_irr < 0 ) CALL errore('phq_readin', 'wrong start_irr',1) ! IF (start_q <= 0 ) CALL errore('phq_readin', 'wrong start_q',1) ! ! the dynamical matrix is written in xml format if fildyn ends in ! .xml or in the noncollinear case. ! xmldyn=has_xml(fildyn) IF (noncolin) xmldyn=.TRUE. ! ! If a band structure calculation needs to be done do not open a file ! for k point ! lkpoint_dir=.FALSE. restart = recover ! ! set masses to values read from input, if available; ! leave values read from file otherwise ! DO it = 1, ntyp IF (amass_input(it) < 0.0_DP) amass_input(it)= & atom_weight(atomic_number(TRIM(atm(it)))) IF (amass_input(it) > 0.D0) amass(it) = amass_input(it) IF (amass(it) <= 0.D0) CALL errore ('phq_readin', 'Wrong masses', it) ENDDO lgamma_gamma=.FALSE. IF (.NOT.ldisp) THEN IF (nkstot==1.OR.(nkstot==2.AND.nspin==2)) THEN lgamma_gamma=(lgamma.AND.(ABS(xk(1,1))<1.D-12) & .AND.(ABS(xk(2,1))<1.D-12) & .AND.(ABS(xk(3,1))<1.D-12) ) ENDIF IF (nogg) lgamma_gamma=.FALSE. IF ((nat_todo /= 0) .and. lgamma_gamma) CALL errore( & 'phq_readin', 'gamma_gamma tricks with nat_todo & & not available. Use nogg=.true.', 1) ! IF (lgamma) THEN nksq = nks ELSE nksq = nks / 2 ENDIF ENDIF IF (lgamma_gamma.AND.ldiag) CALL errore('phq_readin','incompatible flags',1) ! IF (tfixed_occ) & CALL errore('phq_readin','phonon with arbitrary occupations not tested',1) ! IF (elph.AND..NOT.lgauss) CALL errore ('phq_readin', 'Electron-& &phonon only for metals', 1) IF (elph.AND.fildvscf.EQ.' ') CALL errore ('phq_readin', 'El-ph needs & &a DeltaVscf file', 1) ! There might be other variables in the input file which describe ! partial computation of the dynamical matrix. Read them here ! CALL allocate_part ( nat ) ! IF ( nat_todo < 0 .OR. nat_todo > nat ) & CALL errore ('phq_readin', 'nat_todo is wrong', 1) IF (nat_todo.NE.0) THEN IF (meta_ionode) READ (5, *, iostat = ios) (atomo (na), na = 1, nat_todo) CALL mp_bcast(ios, meta_ionode_id, world_comm ) CALL errore ('phq_readin', 'reading atoms', ABS (ios) ) CALL mp_bcast(atomo, meta_ionode_id, world_comm ) ENDIF nat_todo_input=nat_todo IF (epsil.AND.lgauss) & CALL errore ('phq_readin', 'no elec. field with metals', 1) IF (modenum > 0) THEN IF ( ldisp ) & CALL errore('phq_readin','Dispersion calculation and & & single mode calculation not possibile !',1) nat_todo = 0 ENDIF IF (modenum > 0 .OR. lraman ) lgamma_gamma=.FALSE. IF (.NOT.lgamma_gamma) asr=.FALSE. ! IF ((ldisp.AND..NOT.qplot) .AND. & (nq1 .LE. 0 .OR. nq2 .LE. 0 .OR. nq3 .LE. 0)) & CALL errore('phq_readin','nq1, nq2, and nq3 must be greater than 0',1) CALL save_ph_input_variables() ! RETURN ! END SUBROUTINE phq_readin PHonon/PH/write_rec.f900000644000175000017500000001157412341332530013155 0ustar mbamba! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! MODULE recover_mod IMPLICIT NONE ! SAVE ! PRIVATE INTEGER :: iunrec=99 PUBLIC :: write_rec, read_rec, clean_recover CONTAINS !----------------------------------------------------------------------- SUBROUTINE write_rec(where, irr, dr2, iter, convt, npe, dvscfin, & drhoscfh, dbecsum) !----------------------------------------------------------------------- ! ! This routine saves the information needed to recover the phonon ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE uspp_param, ONLY : nhm USE lsda_mod, ONLY : nspin USE units_ph, ONLY : this_pcxpsi_is_on_file USE noncollin_module, ONLY : nspin_mag USE nlcc_ph, ONLY : nlcc_any USE qpoint, ONLY : nksq USE fft_base, ONLY : dfftp USE uspp, ONLY : okvan USE phus, ONLY : int1, int2, int3 USE eqv, ONLY : drhoscfs USE control_ph, ONLY : where_rec, rec_code, reduce_io, current_iq USE ph_restart, ONLY : ph_writefile USE efield_mod, ONLY : zstareu0, zstarue0 USE io_files, ONLY : seqopn IMPLICIT NONE CHARACTER(LEN=10), INTENT(IN) :: where INTEGER, INTENT(IN) :: irr, iter, npe LOGICAL, INTENT(IN) :: convt REAL(DP), INTENT(IN) :: dr2 COMPLEX(DP), INTENT(IN) :: dvscfin(dfftp%nnr,nspin_mag,npe) COMPLEX(DP), INTENT(IN), OPTIONAL :: drhoscfh (dfftp%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(IN), OPTIONAL :: dbecsum((nhm*(nhm+1))/2,nat,nspin_mag,npe) INTEGER :: ierr LOGICAL :: exst CALL start_clock ('write_rec') where_rec=where CALL ph_writefile('status_ph',current_iq,0,ierr) IF (where=='done_drhod') CALL ph_writefile('data_dyn',current_iq,irr,ierr) CALL seqopn (iunrec, 'recover', 'unformatted', exst) ! ! info on current iteration (iter=0 potential mixing not available) ! IF (reduce_io.or.convt) THEN WRITE (iunrec) 0, dr2, convt ELSE WRITE (iunrec) iter, dr2, convt ENDIF WRITE (iunrec) this_pcxpsi_is_on_file WRITE (iunrec) zstareu0, zstarue0 WRITE (iunrec) dvscfin IF (PRESENT(drhoscfh).AND.convt.AND.nlcc_any) WRITE (iunrec) drhoscfh IF (convt.AND.ALLOCATED(drhoscfs)) WRITE(iunrec) drhoscfs IF (PRESENT(dbecsum)) WRITE(iunrec) dbecsum IF (okvan) WRITE (iunrec) int1, int2, int3 CLOSE (UNIT = iunrec, STATUS = 'keep') rec_code = 0 CALL stop_clock ('write_rec') RETURN END SUBROUTINE write_rec SUBROUTINE read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh, dbecsum) ! ! General restart reading routine ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE uspp_param, ONLY : nhm USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE uspp, ONLY : okvan USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : noncolin, nspin_mag USE units_ph, ONLY : this_pcxpsi_is_on_file USE control_ph, ONLY : ext_recover, convt USE nlcc_ph, ONLY : nlcc_any USE eqv, ONLY : drhoscfs USE efield_mod, ONLY : zstareu0, zstarue0 USE phus, ONLY : int1, int2, int3 USE io_files, ONLY : seqopn IMPLICIT NONE INTEGER, INTENT(OUT) :: iter0 INTEGER, INTENT(IN) :: npe REAL(DP), INTENT(OUT) :: dr2 COMPLEX(DP), INTENT(OUT) :: dvscfin (dfftp%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(OUT) :: dvscfins (dffts%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(OUT), OPTIONAL :: drhoscfh (dfftp%nnr, nspin_mag, npe) COMPLEX(DP), INTENT(OUT), OPTIONAL :: dbecsum((nhm*(nhm+1))/2,nat,nspin_mag,npe) INTEGER :: is, ipol LOGICAL :: exst CALL start_clock ('read_rec') CALL seqopn (iunrec, 'recover', 'unformatted', exst) READ (iunrec) iter0, dr2, convt READ (iunrec) this_pcxpsi_is_on_file READ (iunrec) zstareu0, zstarue0 READ (iunrec) dvscfin IF (convt.AND.nlcc_any) READ(iunrec) drhoscfh IF (convt.AND.ALLOCATED(drhoscfs)) READ(iunrec) drhoscfs IF (PRESENT(dbecsum)) READ(iunrec) dbecsum IF (okvan) THEN READ (iunrec) int1, int2, int3 IF (noncolin) THEN CALL set_int12_nc(0) CALL set_int3_nc(npe) END IF END IF CLOSE (UNIT = iunrec, STATUS = 'keep') IF (doublegrid) THEN DO is=1,nspin_mag DO ipol=1,npe CALL cinterpolate (dvscfin(1,is,ipol), dvscfins(1,is,ipol), -1) END DO END DO END IF ext_recover=.FALSE. CALL stop_clock ('read_rec') RETURN END SUBROUTINE read_rec SUBROUTINE clean_recover() ! USE io_files, ONLY : seqopn ! IMPLICIT NONE LOGICAL :: exst ! CALL seqopn( iunrec, 'recover', 'UNFORMATTED', exst ) ! CLOSE( UNIT = iunrec, STATUS = 'DELETE' ) ! END SUBROUTINE clean_recover END MODULE recover_mod PHonon/PH/initialize_ph.f900000644000175000017500000000320012341332530014005 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE initialize_ph() !----------------------------------------------------------------------- ! ! This is a driver to the phonon initialization routines. ! USE klist, ONLY : nks, nkstot USE qpoint, ONLY : nksq, nksqtot, ikks, ikqs USE control_ph, ONLY : lgamma ! IMPLICIT NONE INTEGER :: ik ! ! ... nksq is the number of k-points, NOT including k+q points ! IF ( lgamma ) THEN ! nksq = nks nksqtot = nkstot ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = ik ikqs(ik) = ik ENDDO ! ELSE ! nksq = nks / 2 nksqtot = nkstot / 2 ALLOCATE(ikks(nksq), ikqs(nksq)) DO ik=1,nksq ikks(ik) = 2 * ik - 1 ikqs(ik) = 2 * ik ENDDO ! END IF ! ! Allocate the phonon variables ! CALL allocate_phq() ! ! Set the main control variable of the phonon code ! CALL phq_setup() ! ! Recover the status if available ! CALL phq_recover() ! ! Output summary of the main variables of the phonon code ! CALL phq_summary() ! ! Open the files of the phonon code ! CALL openfilq() ! ! Initialize all quantities which do not depend on the ! linear response to the perturbation ! CALL phq_init() ! CALL print_clock( 'PHONON' ) ! RETURN END SUBROUTINE initialize_ph PHonon/PH/transform_alphasum_nc.f900000644000175000017500000000534512341332530015556 0ustar mbamba! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_alphasum_nc(alphasum_nc,na) !---------------------------------------------------------------------------- ! ! This routine multiply alphasum_nc by the identity and the Pauli ! matrices and saves it in alphasum to use it in the calculation of ! the change of the charge and of the magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol USE spin_orb, ONLY : domag USE phus, ONLY : alphasum ! IMPLICIT NONE COMPLEX(DP) :: alphasum_nc(nhm*(nhm+1)/2,3,nat,npol,npol) INTEGER :: na ! ! ... local variables ! INTEGER :: ih, jh, ijh, np, ipol np=ityp(na) DO ipol=1,3 ijh=1 DO ih = 1, nh(np) alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1)+ & alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2) IF (domag) THEN alphasum(ijh,ipol,na,2)= alphasum(ijh,ipol,na,2)+ & alphasum_nc(ijh,ipol,na,1,2)+alphasum_nc(ijh,ipol,na,2,1) alphasum(ijh,ipol,na,3)= alphasum(ijh,ipol,na,3)+(0.d0,-1.d0)* & (alphasum_nc(ijh,ipol,na,1,2)-alphasum_nc(ijh,ipol,na,2,1)) alphasum(ijh,ipol,na,4)= alphasum(ijh,ipol,na,4)+ & alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2) END IF ijh=ijh+1 DO jh = ih+1, nh(np) alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1) + & (alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2)) & + CONJG(alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2)) IF (domag) THEN alphasum(ijh,ipol,na,2)= alphasum(ijh,ipol,na,2) + & alphasum_nc(ijh,ipol,na,1,2)+alphasum_nc(ijh,ipol,na,2,1) & + CONJG(alphasum_nc(ijh,ipol,na,2,1)+alphasum_nc(ijh,ipol,na,1,2)) alphasum(ijh,ipol,na,3)= alphasum(ijh,ipol,na,3) +(0.d0,-1.d0)* & (alphasum_nc(ijh,ipol,na,1,2)-alphasum_nc(ijh,ipol,na,2,1) & + CONJG(alphasum_nc(ijh,ipol,na,2,1)-alphasum_nc(ijh,ipol,na,1,2))) alphasum(ijh,ipol,na,4)= alphasum(ijh,ipol,na,4) + & (alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2)) & + CONJG(alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2)) END IF ijh=ijh+1 END DO END DO END DO RETURN END SUBROUTINE transform_alphasum_nc PHonon/PH/solve_e_fpol.f900000644000175000017500000003243112341332530013641 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e_fpol ( iw ) !----------------------------------------------------------------------- ! ! This routine is a driver for the solution of the linear system which ! defines the change of the wavefunction due to an electric field. ! It performs the following tasks: ! a) computes the bare potential term x | psi > ! b) adds to it the screening term Delta V_{SCF} | psi > ! c) applies P_c^+ (orthogonalization to valence states) ! d) calls cgsolve_all to solve the linear system ! e) computes Delta rho, Delta V_{SCF} and symmetrizes them ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE io_global, ONLY : stdout, ionode USE io_files, ONLY : prefix, iunigk, diropn USE buffers, ONLY : get_buffer, save_buffer USE check_stop, ONLY : check_stop_now USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : tpiba2 USE klist, ONLY : lgauss, nkstot, wk, xk USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : g USE gvecs, ONLY : doublegrid, nls USE becmod, ONLY : becp, calbec USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : nhm USE eqv, ONLY : dpsi, dvpsi, eprec USE control_ph, ONLY : nmix_ph, tr2_ph, alpha_mix, convt, & nbnd_occ, lgamma, niter_ph, & rec_code, flmixdpot USE output, ONLY : fildrho USE qpoint, ONLY : nksq, npwq, igkq USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc, iudrho, & lrdrho USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none real(DP) :: thresh, anorm, averlt, dr2 ! thresh: convergence threshold ! anorm : the norm of the error ! averlt: average number of iterations ! dr2 : self-consistency error complex(kind=DP), allocatable :: etc(:,:), h_diag(:,:) ! the eigenvalues plus imaginary frequency ! the diagonal part of the Hamiltonian which becomes complex now complex(DP) , allocatable, target :: & dvscfin (:,:,:) ! change of the scf potential (input) complex(DP) , pointer :: & dvscfins (:,:,:) ! change of the scf potential (smooth) complex(DP) , allocatable :: & dvscfout (:,:,:), & ! change of the scf potential (output) dbecsum(:,:,:,:), & ! the becsum with dpsi auxg (:), aux1 (:), ps (:,:) logical :: conv_root, exst ! conv_root: true if linear system is converged integer :: kter, iter0, ipol, ibnd, jbnd, iter, lter, & ik, ig, irr, ir, is, nrec, ios ! counters integer :: ltaver, lintercall real(DP) :: tcpu, get_clock ! timing variables real(DP) :: iw !frequency external cch_psi_all, ccg_psi if (lsda) call errore ('solve_e_fpol', ' LSDA not implemented', 1) call start_clock ('solve_e') allocate (dvscfin( dfftp%nnr, nspin, 3)) if (doublegrid) then allocate (dvscfins( dffts%nnr, nspin, 3)) else dvscfins => dvscfin endif allocate (dvscfout( dfftp%nnr, nspin, 3)) allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin, 3)) allocate (auxg(npwx)) allocate (aux1(dffts%nnr)) allocate (ps (nbnd,nbnd)) ps (:,:) = (0.d0, 0.d0) allocate (h_diag(npwx, nbnd)) allocate (etc(nbnd, nkstot)) etc(:,:) = CMPLX( et(:,:), iw ,kind=DP) ! restart NOT IMPLEMENTED if (rec_code == -20) then !read (iunrec) iter0, convt, dr2 !read (iunrec) dvscfin !if (okvan) read (iunrec) int3 !close (unit = iunrec, status = 'keep') !if (doublegrid) then ! do is=1,nspin ! do ipol=1,3 ! call cinterpolate (dvscfin(1,is,ipol), dvscfins(1,is,ipol), -1) ! enddo ! enddo !endif else if (rec_code > -20 .AND. rec_code <= -10) then ! restarting in Raman: proceed convt = .true. else convt = .false. iter0 = 0 endif ! IF (ionode .AND. fildrho /= ' ') THEN INQUIRE (UNIT = iudrho, OPENED = exst) IF (exst) CLOSE (UNIT = iudrho, STATUS='keep') CALL diropn (iudrho, TRIM(fildrho)//'.E', lrdrho, exst) end if ! if (convt) go to 155 ! ! if q=0 for a metal: allocate and compute local DOS at Ef ! if (lgauss.or..not.lgamma) call errore ('solve_e_fpol', & 'called in the wrong case', 1) ! ! The outside loop is over the iterations ! do kter = 1, niter_ph iter = kter + iter0 ltaver = 0 lintercall = 0 dvscfout(:,:,:)=(0.d0,0.d0) dbecsum(:,:,:,:)=(0.d0,0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_e_fpol', 'reading igk', abs (ios) ) endif ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! if (nksq.gt.1) call get_buffer(evc, lrwfc, iuwfc, ik) npwq = npw call init_us_2 (npw, igk, xk (1, ik), vkb) ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ik ) + g (1,igkq (ig)) ) **2 + & (xk (2,ik ) + g (2,igkq (ig)) ) **2 + & (xk (3,ik ) + g (3,igkq (ig)) ) **2 ) * tpiba2 enddo ! do ipol = 1, 3 ! ! computes/reads P_c^+ x psi_kpoint into dvpsi array ! call dvpsi_e (ik, ipol) ! if (iter > 1) then ! ! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint ! dvscf_q from previous iteration (mix_potential) ! do ibnd = 1, nbnd_occ (ik) aux1(:) = (0.d0, 0.d0) do ig = 1, npw aux1 (nls(igk(ig)))=evc(ig,ibnd) enddo CALL invfft ('Wave', aux1, dffts) do ir = 1, dffts%nnr aux1(ir)=aux1(ir)*dvscfins(ir,current_spin,ipol) enddo CALL fwfft ('Wave', aux1, dffts) do ig = 1, npwq dvpsi(ig,ibnd)=dvpsi(ig,ibnd)+aux1(nls(igkq(ig))) enddo enddo ! call adddvscf(ipol,ik) ! endif ! ! Orthogonalize dvpsi to valence states: ps = ! CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, & (1.d0,0.d0), evc(1,1), npwx, dvpsi(1,1), npwx, (0.d0,0.d0), & ps(1,1), nbnd ) call mp_sum ( ps( :, 1:nbnd_occ(ik) ), intra_bgrp_comm ) ! dpsi is used as work space to store S|evc> ! CALL calbec (npw, vkb, evc, becp, nbnd_occ(ik) ) CALL s_psi (npwx, npw, nbnd_occ(ik), evc, dpsi) ! ! |dvpsi> = - (|dvpsi> - S|evc>) ! note the change of sign! ! CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), & (1.d0,0.d0), dpsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), & dvpsi(1,1), npwx ) ! if (iter == 1) then ! ! At the first iteration dpsi and dvscfin are set to zero, ! dpsi(:,:)=(0.d0,0.d0) dvscfin(:,:,:)=(0.d0,0.d0) ! ! starting threshold for the iterative solution of the linear ! system ! thresh = 1.d-2 else ! starting value for delta_psi is read from iudwf ! nrec = (ipol - 1) * nksq + ik call get_buffer(dpsi, lrdwf, iudwf, nrec) ! ! threshold for iterative solution of the linear system ! thresh = min (0.1d0 * sqrt (dr2), 1.0d-2) endif ! ! iterative solution of the linear system (H-e)*dpsi=dvpsi ! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed. ! do ibnd = 1, nbnd_occ (ik) ! if ( (abs(iw).lt.0.05) .or. (abs(iw).gt.1.d0) ) then ! do ig = 1, npw ! h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) h_diag(ig,ibnd)=CMPLX(1.d0, 0.d0,kind=DP) / & CMPLX( max(1.0d0,g2kin(ig)/eprec(ibnd,ik))-et(ibnd,ik),-iw ,kind=DP) end do else do ig = 1, npw h_diag(ig,ibnd)=CMPLX(1.d0, 0.d0,kind=DP) end do endif ! enddo conv_root = .true. ! call cgsolve_all (ch_psi_all,cg_psi,et(1,ik),dvpsi,dpsi, & ! h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik) ) call gmressolve_all (cch_psi_all,ccg_psi,etc(1,ik),dvpsi,dpsi, & h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik), 4 ) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, "(5x,'kpoint',i4,' ibnd',i4, & & ' solve_e: root not converged ',es10.3)") ik & &, ibnd, anorm ! ! writes delta_psi on iunit iudwf, k=kpoint, ! nrec = (ipol - 1) * nksq + ik call save_buffer (dpsi, lrdwf, iudwf, nrec) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), & ik, dbecsum(1,1,current_spin,ipol), dpsi) enddo ! on polarizations enddo ! on k points ! ! The calculation of dbecsum is distributed across processors ! (see addusdbec) - we sum over processors the contributions ! coming from each slice of bands ! call mp_sum ( dbecsum, intra_bgrp_comm ) if (doublegrid) then do is=1,nspin do ipol=1,3 call cinterpolate (dvscfout(1,is,ipol), dvscfout(1,is,ipol), 1) enddo enddo endif call addusddense (dvscfout, dbecsum) ! ! dvscfout contains the (unsymmetrized) linear charge response ! for the three polarizations - symmetrize it ! call mp_sum ( dvscfout, inter_pool_comm ) call psyme (dvscfout) ! ! save the symmetrized linear charge response to file ! calculate the corresponding linear potential response ! do ipol=1,3 if (fildrho.ne.' ') call davcio_drho(dvscfout(1,1,ipol),lrdrho, & iudrho,ipol,+1) call dv_of_drho (0, dvscfout (1, 1, ipol), .false.) enddo ! ! mix the new potential with the old ! call mix_potential (2 * 3 * dfftp%nnr *nspin, dvscfout, dvscfin, alpha_mix ( & kter), dr2, 3 * tr2_ph, iter, nmix_ph, flmixdpot, convt) if (doublegrid) then do is=1,nspin do ipol = 1, 3 call cinterpolate (dvscfin(1,is,ipol),dvscfins(1,is,ipol),-1) enddo enddo endif call newdq(dvscfin,3) averlt = DBLE (ltaver) / DBLE (lintercall) tcpu = get_clock ('PHONON') WRITE( stdout, '(/,5x," iter # ",i3," total cpu time :",f8.1, & & " secs av.it.: ",f5.1)') iter, tcpu, averlt dr2 = dr2 / 3 WRITE( stdout, "(5x,' thresh=',es10.3, ' alpha_mix = ',f6.3, & & ' |ddv_scf|^2 = ',es10.3 )") thresh, alpha_mix (kter), dr2 ! CALL flush_unit( stdout ) ! ! restart NOT IMPLEMENTED ! !call seqopn (iunrec, 'recover', 'unformatted', exst) ! ! irr: state of the calculation ! irr=-20 Electric Field ! !irr = -20 ! !write (iunrec) irr ! ! partially calculated results ! !write (iunrec) dyn, dyn00 !write (iunrec) epsilon, zstareu, zstarue, zstareu0, zstarue0 ! ! info on current iteration (iter=0 if potential mixing not available) ! !if (reduce_io) then ! write (iunrec) 0, convt, dr2 !else ! write (iunrec) iter, convt, dr2 !end if !write (iunrec) dvscfin !if (okvan) write (iunrec) int3 !close (unit = iunrec, status = 'keep') if (check_stop_now()) then call stop_smoothly_ph (.false.) goto 155 endif if (convt) goto 155 enddo 155 continue deallocate (h_diag) deallocate (ps) deallocate (aux1) deallocate (auxg) deallocate (dbecsum) deallocate (dvscfout) if (doublegrid) deallocate (dvscfins) deallocate (dvscfin) deallocate(etc) call stop_clock ('solve_e') return end subroutine solve_e_fpol PHonon/PH/psyme2.f900000644000175000017500000000246212341332530012405 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine psyme2 (dvtosym) !----------------------------------------------------------------------- ! p-symmetrize the second derivative of charge density. ! use kinds, only : DP USE mp_bands, ONLY: me_bgrp USE fft_base, ONLY: dfftp, cgather_sym implicit none complex(DP) :: dvtosym (dfftp%nnr, 6) ! the potential to symmetrize !-local variable #ifdef __MPI integer :: i, iper, npp0 complex(DP), allocatable :: ddvtosym (:,:) ! the potential to symmetrize allocate (ddvtosym (dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, 6)) npp0 = 0 do i = 1, me_bgrp npp0 = npp0 + dfftp%npp (i) enddo npp0 = npp0 * dfftp%nnp + 1 do iper = 1, 6 call cgather_sym (dvtosym (:, iper), ddvtosym (:, iper) ) enddo call syme2 (ddvtosym) do iper = 1, 6 call zcopy (dfftp%npp (me_bgrp+1) * dfftp%nnp, ddvtosym (npp0, iper), 1, & dvtosym (1, iper), 1) enddo deallocate (ddvtosym) #else call syme2 (dvtosym) #endif return end subroutine psyme2 PHonon/PH/read_wfc_rspace_and_fwfft.f900000644000175000017500000000473212341332530016315 0ustar mbamba! ! This routine reads a wavefunction in real space and transform it in Fourier space ! ! Not tested for the non-collinear case. ! ! Matteo Calandra ! subroutine read_wfc_rspace_and_fwfft( evc , ik , lrec , iunit , n_plane_waves , igmap ) use kinds, ONLY : DP use wvfct, ONLY : npwx, nbnd USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE fft_base, ONLY : dffts, cscatter_smooth USE fft_interfaces, ONLY : fwfft USE gvecs, ONLY : nls USE io_global, ONLY : ionode_id, ionode USE mp_pools, ONLY : inter_pool_comm USE mp, ONLY : mp_bcast ! INTEGER, INTENT (IN) :: ik ! k-point to read INTEGER, INTENT (IN) :: lrec ! length of the record INTEGER, INTENT (IN) :: n_plane_waves ! number of plane waves INTEGER, INTENT (IN) :: iunit ! input iunit from where to read INTEGER, INTENT (IN) :: igmap(npwx) ! index for the mapping of the g COMPLEX(DP), INTENT (OUT) :: evc(npol*npwx,nbnd) ! wavefunction in g space ! internal INTEGER :: ibnd, ig COMPLEX(DP), ALLOCATABLE :: evc_r(:,:), dist_evc_r(:,:) allocate( evc_r( dffts%nnr, npol ) ) allocate( dist_evc_r( dffts%nr1x*dffts%nr2x*dffts%nr3x , nspin_mag) ) ! ! Fourier transform it in reciprocal space ! do ibnd=1,nbnd ! ! read wfc in real space ! #ifdef __MPI ! ! ... First task reads and broadcasts ddrho to all pools ! IF ( ionode ) & CALL davcio (dist_evc_r, lrec, iunit, (ik-1)*nbnd+ibnd, - 1) CALL mp_bcast( dist_evc_r, ionode_id, inter_pool_comm ) ! ! ... distributes ddrho between between the tasks of the pool ! DO is = 1, nspin_mag ! CALL cscatter_smooth ( dist_evc_r(:,is), evc_r(:,is) ) ! END DO ! ! call mp_bcast( evc_r, ionode_id, inter_pool_comm ) #else CALL davcio (evc_r, lrec, iunit, (ik-1)*nbnd+ibnd, - 1) #endif call fwfft('Wave',evc_r(:,1),dffts) do ig = 1, n_plane_waves evc (ig,ibnd) = evc_r (nls (igmap (ig) ), 1 ) enddo IF (noncolin) THEN CALL fwfft ('Wave', evc_r(:,2), dffts) DO ig = 1, n_plane_waves evc (ig+npwx,ibnd) = evc_r (nls(igmap(ig)),2) ENDDO ENDIF enddo deallocate( evc_r ) deallocate( dist_evc_r ) end subroutine read_wfc_rspace_and_fwfft PHonon/PH/punch_plot_e.f900000644000175000017500000001061412341332530013643 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE punch_plot_e() !----------------------------------------------------------------------- ! ! This subroutine writes on output the change of the charge density, ! due to an electric field in a real space mesh which can be read ! by chdens.f which cuts a bidimensional plane to plot contour level ! or selects a line for a usual line plot. The routine produces ! 3 files with the change of charge density due to perturbations in ! three cartesian directions. The names of the files are ! in the variable fildrho given in input. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, zv, tau USE io_global, ONLY : stdout, ionode USE fft_base, ONLY : grid_gather USE run_info, ONLY : title USE fft_base, ONLY : dfftp USE gvect, ONLY : gcutm USE gvecs, ONLY : dual USE cell_base, ONLY : bg, ibrav, celldm USE lsda_mod, ONLY : lsda USE noncollin_module, ONLY : nspin_mag USE output, ONLY : fildrho USE units_ph, ONLY : iudrho, lrdrho USE wvfct, ONLY : ecutwfc IMPLICIT NONE INTEGER :: plot_num, iunplot, ios, ipol, jpol, na, ir, nt ! type of plot (not used) ! unit of the plot file ! integer variable for I/O contr ! counter on polarizations ! counter on polarizations ! counter on atoms ! counter on mesh points CHARACTER :: caux * 1, filin * 80, which*2 ! used to compose the name ! complete name of the file REAL(DP), ALLOCATABLE :: raux (:) ! auxiliary vector COMPLEX(DP), ALLOCATABLE :: aux (:,:,:), aux1 (:,:,:) ! auxiliary space to rotate the ! induced charge #if defined (__MPI) ! auxiliary vector REAL(DP), ALLOCATABLE :: raux1 (:) #endif IF (fildrho.EQ.' ') RETURN WRITE( stdout, '(/5x,"Calling punch_plot_e" )') WRITE( stdout, '(5x,"Writing on file ",a)') fildrho ! ! reads drho from the file ! ALLOCATE (aux (dfftp%nnr,nspin_mag,3)) ALLOCATE (aux1 (dfftp%nnr,nspin_mag,3)) ALLOCATE (raux (dfftp%nnr)) ! ! reads the delta_rho on the aux variable ! DO ipol = 1, 3 CALL davcio_drho (aux (1,1,ipol), lrdrho, iudrho, ipol, - 1) ENDDO ! ! rotate the charge and transform to cartesian coordinates ! aux1(:,:,:) = (0.0d0, 0.0d0) DO ipol = 1, 3 DO jpol = 1, 3 CALL daxpy (2 *dfftp%nnr, bg (ipol, jpol), aux (1,1,jpol), 1, & aux1 (1,1,ipol), 1) ENDDO ENDDO ! ! write on output the change of the charge ! iunplot = 4 which='_e' DO ipol = 1, 3 WRITE (caux, '(i1)') ipol filin = TRIM(fildrho) //which//caux ! IF ( ionode ) THEN ! OPEN (unit = iunplot, file = filin, status = 'unknown', err = & 100, iostat = ios) 100 CALL errore ('plotout', 'opening file'//filin, ABS (ios) ) REWIND (iunplot) ! ! Here we write some needed quantities ! ! not used plot_num = - 1 WRITE (iunplot, '(a)') title WRITE (iunplot, '(8i8)') dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, dfftp%nr1, dfftp%nr2, dfftp%nr3, nat, & ntyp WRITE (iunplot, '(i6,6f12.8)') ibrav, celldm WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc, plot_num WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') & (nt, atm (nt), zv (nt), nt=1, ntyp) WRITE (iunplot, '(i4,3x,3f14.10,3x,i2)') (na, & (tau (jpol, na), jpol = 1, 3), ityp (na), na = 1, nat) ! ENDIF ! ! plot of the charge density ! raux (:) = DBLE (aux1 (:,1, ipol) ) IF (lsda) CALL daxpy (dfftp%nnr, 1.d0, aux1 (1,2, ipol), 2, raux, 1) ! #if defined (__MPI) ALLOCATE (raux1( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x)) CALL grid_gather (raux, raux1) IF ( ionode ) WRITE (iunplot, '(5(1pe17.9))') & (raux1 (ir) , ir = 1, dfftp%nr1x * dfftp%nr2x * dfftp%nr3x) DEALLOCATE (raux1) #else WRITE (iunplot, '( 5( 1pe17.9 ) )') (raux (ir) , ir = 1, dfftp%nnr) #endif IF (ionode) CLOSE (unit = iunplot) ENDDO DEALLOCATE (raux) DEALLOCATE (aux1) DEALLOCATE (aux) RETURN END SUBROUTINE punch_plot_e PHonon/PH/ph_restart.f900000644000175000017500000014670512341332530013352 0ustar mbamba! ! Copyright (C) 2008-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- MODULE ph_restart !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write data saved by the ! phonon code to restart smoothly ! USE iotk_module ! USE kinds, ONLY : DP USE io_files, ONLY : prefix, xmlpun, xmlpun_base, & qexml_version, qexml_version_init USE control_ph, ONLY : tmp_dir_ph USE io_global, ONLY : ionode, ionode_id USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: ph_writefile, ph_readfile, allocate_grid_variables, & check_directory_phsave, destroy_status_run, & check_available_bands ! INTEGER :: iunpun ! ! variables to describe qexml current version ! and back compatibility ! LOGICAL :: qexml_version_before_1_4_0 = .FALSE. CHARACTER(iotk_attlenx) :: attr ! ! CONTAINS ! !------------------------------------------------------------------------ SUBROUTINE ph_writefile( what, iq, irr, ierr ) !------------------------------------------------------------------------ ! USE global_version, ONLY : version_number USE control_ph, ONLY : ldisp, epsil, trans, zue, zeu USE el_phon, ONLY : elph USE freq_ph, ONLY : fpol, nfs, fiu, current_iu USE ramanm, ONLY : lraman, elop USE disp, ONLY : nqs, x_q, nq1, nq2, nq3 ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: what INTEGER, INTENT(IN) :: iq, irr ! INTEGER, INTENT(OUT) :: ierr ! CALL ph_restart_set_filename( what, irr, iq, 1, ierr) ! IF ( ionode ) THEN ! ! ... here we start writing the ph-punch-file ! !------------------------------------------------------------------------------- ! ... HEADER !------------------------------------------------------------------------------- ! IF (what=='init') THEN ! CALL write_header_ph( "PH", TRIM(version_number) ) ! ! ! With what='init' the routine writes the main variables that ! control the main flow of the dispersion calculation: ! The main flags of the phonon code, the mesh of q point, the ! number of q points and their coordinates. ! !------------------------------------------------------------------------------- ! ... CONTROL !------------------------------------------------------------------------------- ! CALL write_control_ph( ldisp, epsil, trans, elph, zue, zeu, & lraman, elop, fpol ) ! !------------------------------------------------------------------------------- ! ... Q POINTS AND FREQUENCY POINTS !------------------------------------------------------------------------------ ! CALL write_qu( nqs, nq1, nq2, nq3, x_q, nfs, fiu, fpol ) ! ELSEIF (what=='status_ph') THEN ! ! In this case we save the information on the status of the calculation. ! The current q point, the current frequency, the label and the ! code with the point where the code arrived so far. ! The former is easy to read in the xml file, ! the latter is simpler to use in the code. ! CALL write_status_ph(iq, current_iu) ! ELSEIF (what=='data_u') THEN ! ! with what='data_u' this routine writes the information on the irreducible ! representations. Number of irreducible representations, number of modes ! for each representation and displacements u. ! CALL write_modes(iq) ! ELSEIF (what=='polarization') THEN ! ! With what='polarization' this routine saves the tensors that contain the ! polarization as a function of frequency. ! CALL write_polarization(irr) ! ELSEIF (what=='tensors') THEN ! ! With what='tensors' this routine saves the tensors that contain the ! result of the calculations done so far: epsilon, zstareu, ramtns, eloptns, ! dyn, zstarue. ! CALL write_tensors() ! ELSEIF (what=='data_dyn') THEN ! ! with what='data_dyn' this routine writes the information calculated ! separately for each irreducible representation. The contributions ! of the representation to the dynamical matrix and to the Born effective ! charges dP/du. ! CALL write_ph_dyn(irr) ELSEIF (what=='el_phon') THEN ! with what='data_dyn' this routine writes the information calculated ! for this irreducible representation to the electron phonon ! CALL write_el_phon(irr) END IF CALL iotk_close_write( iunpun ) END IF RETURN ! CONTAINS SUBROUTINE write_polarization(iu) ! USE freq_ph, ONLY : polar, done_iu, fpol, done_fpol, fiu IMPLICIT NONE INTEGER :: iu IF (.NOT.fpol) RETURN CALL iotk_write_begin( iunpun, "POLARIZ_IU" ) ! ! Save the current flags ! CALL iotk_write_dat( iunpun,"DONE_POLARIZ_IU",done_fpol ) ! ! Here we save the frequency dependent polarization at this iu ! CALL iotk_write_dat( iunpun, "FREQUENCY_IN_RY", fiu(iu) ) CALL iotk_write_dat( iunpun, "CALCULATED_FREQUENCY", & done_iu(iu)) IF ( done_iu(iu) ) & CALL iotk_write_dat( iunpun, "POLARIZATION_IU", & polar(:,:,iu), COLUMNS=3 ) ! CALL iotk_write_end(iunpun, "POLARIZ_IU" ) RETURN END SUBROUTINE write_polarization SUBROUTINE write_tensors() ! USE control_ph, ONLY : done_epsil, done_start_zstar, done_zeu, done_zue USE ramanm, ONLY : lraman, elop, ramtns, eloptns, done_lraman, & done_elop USE efield_mod, ONLY : zstareu0, zstareu, zstarue, epsilon IMPLICIT NONE CALL iotk_write_begin( iunpun, "EF_TENSORS" ) ! ! Save the current flags ! CALL iotk_write_dat( iunpun,"DONE_ELECTRIC_FIELD",done_epsil ) CALL iotk_write_dat( iunpun,"DONE_START_EFFECTIVE_CHARGE",done_start_zstar ) CALL iotk_write_dat( iunpun,"DONE_EFFECTIVE_CHARGE_EU",done_zeu ) CALL iotk_write_dat( iunpun,"DONE_EFFECTIVE_CHARGE_PH",done_zue ) CALL iotk_write_dat( iunpun,"DONE_RAMAN_TENSOR",done_lraman ) CALL iotk_write_dat( iunpun,"DONE_ELECTRO_OPTIC",done_elop ) ! ! save all calculated tensors ! IF (done_epsil) & CALL iotk_write_dat(iunpun,"DIELECTRIC_CONSTANT",epsilon,COLUMNS=3) IF (done_start_zstar) & CALL iotk_write_dat(iunpun,"START_EFFECTIVE_CHARGES",zstareu0,COLUMNS=3) IF (done_zeu) & CALL iotk_write_dat(iunpun,"EFFECTIVE_CHARGES_EU",zstareu,COLUMNS=3) IF (done_lraman) & CALL iotk_write_dat(iunpun,"RAMAN_TNS",ramtns,COLUMNS=3) IF (done_elop) & CALL iotk_write_dat(iunpun,"ELOP_TNS",eloptns,COLUMNS=3) IF (done_zue) & CALL iotk_write_dat(iunpun,"EFFECTIVE_CHARGES_UE",zstarue) ! CALL iotk_write_end(iunpun, "EF_TENSORS" ) RETURN END SUBROUTINE write_tensors SUBROUTINE write_modes(iq) USE modes, ONLY : nirr, npert, u, nsymq, minus_q, & name_rap_mode, num_rap_mode IMPLICIT NONE INTEGER :: imode0, imode, irr, ipert, iq CALL iotk_write_begin( iunpun, "IRREPS_INFO" ) ! CALL iotk_write_dat(iunpun,"QPOINT_NUMBER",iq) ! CALL iotk_write_dat(iunpun,"QPOINT_GROUP_RANK",nsymq) ! CALL iotk_write_dat(iunpun,"MINUS_Q_SYM",minus_q) ! CALL iotk_write_dat(iunpun,"NUMBER_IRR_REP",nirr) ! imode0=0 DO irr=1,nirr CALL iotk_write_begin( iunpun, "REPRESENTION"// & TRIM( iotk_index( irr ) ) ) CALL iotk_write_dat(iunpun,"NUMBER_OF_PERTURBATIONS",& npert(irr)) DO ipert=1,npert(irr) imode=imode0+ipert CALL iotk_write_begin( iunpun, "PERTURBATION"// & TRIM( iotk_index( ipert ) ) ) CALL iotk_write_dat(iunpun,"SYMMETRY_TYPE_CODE", & num_rap_mode(imode)) CALL iotk_write_dat(iunpun,"SYMMETRY_TYPE",& name_rap_mode(imode)) CALL iotk_write_dat(iunpun,"DISPLACEMENT_PATTERN",& u(:,imode)) CALL iotk_write_end( iunpun, "PERTURBATION"// & TRIM( iotk_index( ipert ) ) ) ENDDO imode0=imode0+npert(irr) CALL iotk_write_end( iunpun, "REPRESENTION"// & TRIM( iotk_index( irr ) ) ) ENDDO ! CALL iotk_write_end(iunpun, "IRREPS_INFO" ) RETURN END SUBROUTINE write_modes SUBROUTINE write_ph_dyn(irr) USE partial, ONLY : done_irr USE dynmat, ONLY : dyn_rec USE efield_mod, ONLY : zstarue0_rec USE control_ph, ONLY : trans, zue IMPLICIT NONE INTEGER, INTENT(IN) :: irr IF (trans.OR.zeu) THEN IF (done_irr(irr)) THEN ! CALL iotk_write_begin(iunpun, "PM_HEADER") CALL iotk_write_dat(iunpun, "DONE_IRR", done_irr(irr)) CALL iotk_write_end(iunpun, "PM_HEADER") CALL iotk_write_begin(iunpun, "PARTIAL_MATRIX") CALL iotk_write_dat(iunpun, "PARTIAL_DYN", dyn_rec(:,:)) IF (zue.and.irr>0) CALL iotk_write_dat(iunpun, & "PARTIAL_ZUE", zstarue0_rec(:,:)) CALL iotk_write_end(iunpun, "PARTIAL_MATRIX") ENDIF ENDIF RETURN END SUBROUTINE write_ph_dyn SUBROUTINE write_el_phon(irr) USE el_phon, ONLY : done_elph, el_ph_mat_rec_col, elph USE klist, ONLY : nks USE wvfct, ONLY: nbnd USE qpoint, ONLY : nksqtot, xk_col USE control_ph, ONLY : lgamma IMPLICIT NONE INTEGER, INTENT(IN) :: irr INTEGER :: ik, ikk IF (.NOT. elph .OR. .NOT. done_elph(irr)) RETURN ! CALL iotk_write_begin(iunpun, "EL_PHON_HEADER") CALL iotk_write_dat(iunpun, "DONE_ELPH", done_elph(irr)) CALL iotk_write_end(iunpun, "EL_PHON_HEADER") CALL iotk_write_begin(iunpun, "PARTIAL_EL_PHON") CALL iotk_write_dat(iunpun, "NUMBER_OF_K", nksqtot) CALL iotk_write_dat(iunpun, "NUMBER_OF_BANDS", nbnd) DO ik=1,nksqtot ikk = 2 * ik - 1 IF (lgamma) ikk = ik CALL iotk_write_begin(iunpun, "K_POINT" // & TRIM( iotk_index( ik ) ) ) CALL iotk_write_dat(iunpun, "COORDINATES_XK", & xk_col(:,ikk), COLUMNS=3) CALL iotk_write_dat(iunpun, "PARTIAL_ELPH", & el_ph_mat_rec_col(:,:,ik,:)) CALL iotk_write_end(iunpun, "K_POINT" // & TRIM( iotk_index( ik ) ) ) ENDDO CALL iotk_write_end(iunpun, "PARTIAL_EL_PHON") RETURN END SUBROUTINE write_el_phon END SUBROUTINE ph_writefile !------------------------------------------------------------------------ SUBROUTINE write_header_ph( creator_name, creator_version ) !------------------------------------------------------------------------ ! IMPLICIT NONE CHARACTER(LEN=*), INTENT(IN) :: creator_name, creator_version CHARACTER(5), PARAMETER :: fmt_name = "QEXML" CHARACTER(5), PARAMETER :: fmt_version = "1.4.0" CALL iotk_write_begin( iunpun, "HEADER" ) ! CALL iotk_write_attr(attr, "NAME",TRIM(fmt_name), FIRST=.TRUE.) CALL iotk_write_attr(attr, "VERSION",TRIM(fmt_version) ) CALL iotk_write_empty( iunpun, "FORMAT", ATTR=attr ) ! CALL iotk_write_attr(attr, "NAME",TRIM(creator_name), FIRST=.TRUE.) CALL iotk_write_attr(attr, "VERSION",TRIM(creator_version) ) CALL iotk_write_empty( iunpun, "CREATOR", ATTR=attr ) ! CALL iotk_write_end( iunpun, "HEADER" ) ! END SUBROUTINE write_header_ph ! ! SUBROUTINE write_control_ph( ldisp, epsil, trans, elph, zue, zeu, & lraman, elop, fpol) !------------------------------------------------------------------------ ! IMPLICIT NONE LOGICAL, INTENT(IN) :: ldisp, epsil, trans, elph, zue, zeu, & lraman, elop, fpol CALL iotk_write_begin( iunpun, "CONTROL" ) ! CALL iotk_write_dat( iunpun, "DISPERSION_RUN", ldisp ) CALL iotk_write_dat( iunpun, "ELECTRIC_FIELD", epsil ) CALL iotk_write_dat( iunpun, "PHONON_RUN", trans ) CALL iotk_write_dat( iunpun, "ELECTRON_PHONON", elph ) CALL iotk_write_dat( iunpun, "EFFECTIVE_CHARGE_EU", zeu ) CALL iotk_write_dat( iunpun, "EFFECTIVE_CHARGE_PH", zue ) CALL iotk_write_dat( iunpun, "RAMAN_TENSOR", lraman ) CALL iotk_write_dat( iunpun, "ELECTRO_OPTIC", elop ) CALL iotk_write_dat( iunpun, "FREQUENCY_DEP_POL", fpol ) ! CALL iotk_write_end( iunpun, "CONTROL" ) ! RETURN END SUBROUTINE write_control_ph SUBROUTINE write_status_ph(current_iq, current_iu) !------------------------------------------------------------------------ ! USE control_ph, ONLY : where_rec, rec_code IMPLICIT NONE INTEGER, INTENT(IN) :: current_iq, current_iu CALL iotk_write_begin( iunpun, "STATUS_PH" ) CALL iotk_write_dat( iunpun, "STOPPED_IN", where_rec ) CALL iotk_write_dat( iunpun, "RECOVER_CODE", rec_code ) CALL iotk_write_dat( iunpun, "CURRENT_Q", current_iq ) CALL iotk_write_dat( iunpun, "CURRENT_IU", current_iu ) CALL iotk_write_end( iunpun, "STATUS_PH" ) ! RETURN END SUBROUTINE write_status_ph ! SUBROUTINE write_qu( nqs, nq1, nq2, nq3, x_q, nfs, fiu, fpol) !------------------------------------------------------------------------ ! INTEGER, INTENT(IN) :: nqs, nfs, nq1, nq2, nq3 REAL(DP), INTENT(IN) :: x_q(3,nqs), fiu(nfs) LOGICAL, INTENT(IN) :: fpol INTEGER :: nqind(3) ! CALL iotk_write_begin( iunpun, "Q_POINTS" ) ! CALL iotk_write_dat( iunpun, "NUMBER_OF_Q_POINTS", nqs ) ! IF (nqs > 1) THEN nqind(1) = nq1 nqind(2) = nq2 nqind(3) = nq3 ! CALL iotk_write_dat( iunpun, "MESH_DIMENSIONS", nqind(:), COLUMNS=3) ENDIF ! CALL iotk_write_attr( attr, "UNITS", "2 pi / a", FIRST = .TRUE. ) ! CALL iotk_write_empty( iunpun, "UNITS_FOR_Q-POINT", attr ) ! CALL iotk_write_dat( iunpun, "Q-POINT_COORDINATES", x_q(:,:), COLUMNS=3 ) ! CALL iotk_write_end( iunpun, "Q_POINTS" ) ! IF (fpol) THEN ! CALL iotk_write_begin( iunpun, "FREQUENCIES" ) ! CALL iotk_write_dat( iunpun, "NUMBER_OF_FREQUENCIES", nfs ) ! CALL iotk_write_dat( iunpun, "FREQUENCY_VALUES", fiu(:), COLUMNS=1 ) ! CALL iotk_write_end( iunpun, "FREQUENCIES" ) ! ENDIF ! RETURN END SUBROUTINE write_qu ! ! !------------------------------------------------------------------------ SUBROUTINE ph_readfile( what, iq, irr, ierr ) !------------------------------------------------------------------------ ! IMPLICIT NONE ! CHARACTER(LEN=*), INTENT(IN) :: what INTEGER, INTENT(IN) :: irr, iq ! ! irreducible representation and q point ! INTEGER, INTENT(OUT) :: ierr ! CALL ph_restart_set_filename( what, irr, iq, -1, ierr) IF (ierr /= 0) RETURN ! SELECT CASE( what ) CASE( 'init' ) ! CALL read_header( ierr ) IF (ierr /= 0 ) RETURN CALL read_control_ph( ierr ) IF ( ierr /= 0 ) RETURN CALL read_qu( ierr ) IF ( ierr /= 0 ) RETURN ! CASE( 'status_ph') ! CALL read_status_ph( ierr ) IF ( ierr /= 0 ) RETURN ! CASE( 'data_u' ) ! CALL read_modes( iq, ierr ) IF ( ierr /= 0 ) RETURN ! CASE( 'polarization' ) ! CALL read_polarization( irr, ierr ) IF ( ierr /= 0 ) RETURN ! CASE( 'tensors' ) ! CALL read_tensors( ierr ) IF ( ierr /= 0 ) RETURN ! CASE( 'data_dyn' ) ! CALL read_partial_ph( irr, ierr ) IF ( ierr /= 0 ) RETURN ! CASE( 'el_phon' ) ! CALL read_el_phon( irr, ierr ) IF ( ierr /= 0 ) RETURN ! CASE DEFAULT ! CALL errore('ph_readfile','called with the wrong what',1) ! END SELECT ! IF (ionode) CALL iotk_close_read( iunpun ) ! RETURN ! END SUBROUTINE ph_readfile ! !------------------------------------------------------------------------ SUBROUTINE read_header( ierr ) !------------------------------------------------------------------------ ! ! ... this routine reads the format version of the current xml datafile ! USE parser, ONLY : version_compare USE xml_io_base, ONLY : attr IMPLICIT NONE ! INTEGER, INTENT(OUT) :: ierr ierr = 0 IF ( qexml_version_init ) RETURN ! IF ( ionode ) THEN ! CALL iotk_scan_begin( iunpun, "HEADER" ) ! CALL iotk_scan_empty( iunpun, "FORMAT", ATTR=attr ) ! CALL iotk_scan_attr( attr, "VERSION", qexml_version ) ! qexml_version_init = .TRUE. ! CALL iotk_scan_end( iunpun, "HEADER" ) ! ! ENDIF ! CALL mp_bcast( qexml_version, ionode_id, intra_image_comm ) CALL mp_bcast( qexml_version_init, ionode_id, intra_image_comm ) ! ! init logical variables for versioning ! qexml_version_before_1_4_0 = .FALSE. ! IF ( TRIM( version_compare( qexml_version, "1.4.0" )) == "older" ) & qexml_version_before_1_4_0 = .TRUE. ! RETURN END SUBROUTINE read_header !------------------------------------------------------------------------ SUBROUTINE read_status_ph( ierr ) !------------------------------------------------------------------------ ! ! This routine reads the status of ph. It tells where the code stopped ! There is both a number, to be used within the code, and a label ! that is easier to read within the recover file. ! ! The convention is the following: ! ! rec_code where_rec status description ! ! -1000 Nothing has been read. There is no recover file. ! -40 phq_setup Only the displacements u have been read from file ! -30 phq_init u and dyn(0) read from file ! -25 not yet active. Restart in solve_e_fpol ! -20 solve_e all previous. Stopped within solve_e. There ! should be a recover file. ! -10 solve_e2 epsilon and zstareu are available if requested. ! Within solve_e2. There should be a recover file. ! 2 phescf all previous, raman tenson and elop tensor are ! available if required. ! 10 solve_linter all previous, within solve linter. Recover file ! should be present. ! 20 phqscf all previous dyn_rec(irr) and zstarue0(irr) are ! available. ! 30 dynmatrix all previous, dyn and zstarue are available. ! ! USE control_ph, ONLY : current_iq, where_rec, rec_code_read USE freq_ph, ONLY : current_iu ! IMPLICIT NONE ! INTEGER, INTENT(OUT) :: ierr ! ! ... then selected tags are read from the other sections ! ierr=0 IF ( ionode ) THEN ! CALL iotk_scan_begin( iunpun, "STATUS_PH" ) CALL iotk_scan_dat( iunpun, "STOPPED_IN", where_rec ) CALL iotk_scan_dat( iunpun, "RECOVER_CODE", rec_code_read ) CALL iotk_scan_dat( iunpun, "CURRENT_Q", current_iq ) CALL iotk_scan_dat( iunpun, "CURRENT_IU", current_iu ) CALL iotk_scan_end( iunpun, "STATUS_PH" ) ! END IF ! CALL mp_bcast( where_rec, ionode_id, intra_image_comm ) CALL mp_bcast( rec_code_read, ionode_id, intra_image_comm ) CALL mp_bcast( current_iq, ionode_id, intra_image_comm ) CALL mp_bcast( current_iu, ionode_id, intra_image_comm ) ! RETURN ! END SUBROUTINE read_status_ph ! !------------------------------------------------------------------------ SUBROUTINE read_control_ph( ierr ) !------------------------------------------------------------------------ USE control_ph, ONLY : ldisp, epsil, trans, zue, zeu USE el_phon, ONLY : elph USE ramanm, ONLY : lraman, elop USE freq_ph, ONLY : fpol ! IMPLICIT NONE ! INTEGER, INTENT(OUT) :: ierr LOGICAL :: ldisp_, epsil_, trans_, zue_, zeu_, elph_, lraman_, elop_, & fpol_ ! ierr=0 IF ( ionode ) THEN CALL iotk_scan_begin( iunpun, "CONTROL" ) ! CALL iotk_scan_dat( iunpun, "DISPERSION_RUN", ldisp_ ) CALL iotk_scan_dat( iunpun, "ELECTRIC_FIELD", epsil_ ) CALL iotk_scan_dat( iunpun, "PHONON_RUN", trans_ ) CALL iotk_scan_dat( iunpun, "ELECTRON_PHONON", elph_ ) CALL iotk_scan_dat( iunpun, "EFFECTIVE_CHARGE_EU", zeu_ ) CALL iotk_scan_dat( iunpun, "EFFECTIVE_CHARGE_PH", zue_ ) CALL iotk_scan_dat( iunpun, "RAMAN_TENSOR", lraman_ ) CALL iotk_scan_dat( iunpun, "ELECTRO_OPTIC", elop_ ) CALL iotk_scan_dat( iunpun, "FREQUENCY_DEP_POL", fpol_ ) ! CALL iotk_scan_end( iunpun, "CONTROL" ) ! END IF CALL mp_bcast( ldisp_, ionode_id, intra_image_comm ) CALL mp_bcast( epsil_, ionode_id, intra_image_comm ) CALL mp_bcast( trans_, ionode_id, intra_image_comm ) CALL mp_bcast( elph_, ionode_id, intra_image_comm ) CALL mp_bcast( zeu_, ionode_id, intra_image_comm ) CALL mp_bcast( zue_, ionode_id, intra_image_comm ) CALL mp_bcast( lraman_, ionode_id, intra_image_comm ) CALL mp_bcast( elop_, ionode_id, intra_image_comm ) CALL mp_bcast( fpol_, ionode_id, intra_image_comm ) ! IF (ldisp_ .neqv. ldisp) CALL errore('read_control_ph','wrong ldisp',1) IF (epsil_ .neqv. epsil) CALL errore('read_control_ph','wrong epsil',1) IF (trans_ .neqv. trans) CALL errore('read_control_ph','wrong trans',1) IF (elph_ .neqv. elph) CALL errore('read_control_ph','wrong elph',1) IF (zeu_ .neqv. zeu) CALL errore('read_control_ph','wrong zeu',1) IF (zue_ .neqv. zue) CALL errore('read_control_ph','wrong zue',1) IF (lraman_ .neqv. lraman) CALL errore('read_control_ph','wrong lraman',1) IF (elop_ .neqv. elop) CALL errore('read_control_ph','wrong elop',1) IF (fpol_ .neqv. fpol) CALL errore('read_control_ph','wrong fpol',1) ! RETURN ! END SUBROUTINE read_control_ph ! !------------------------------------------------------------------------ SUBROUTINE read_qu( ierr ) !------------------------------------------------------------------------ ! USE disp, ONLY : nqs, x_q, nq1, nq2, nq3, lgamma_iq USE freq_ph, ONLY : fpol, nfs, fiu ! IMPLICIT NONE ! INTEGER, INTENT(OUT) :: ierr INTEGER :: nfs_, nqind(3), iq LOGICAL :: exst ! ierr=0 IF (ionode) THEN CALL iotk_scan_begin( iunpun, "Q_POINTS" ) ! CALL iotk_scan_dat( iunpun, "NUMBER_OF_Q_POINTS", nqs ) ! IF (nqs > 1) & CALL iotk_scan_dat( iunpun, "MESH_DIMENSIONS", nqind(1:3) ) ! ALLOCATE(x_q(3,nqs)) CALL iotk_scan_dat( iunpun, "Q-POINT_COORDINATES", x_q(1:3,1:nqs) ) ! CALL iotk_scan_end( iunpun, "Q_POINTS" ) ! IF (fpol) THEN ! CALL iotk_scan_begin( iunpun, "FREQUENCIES" ) ! CALL iotk_scan_dat( iunpun, "NUMBER_OF_FREQUENCIES", nfs_ ) ! CALL iotk_scan_dat( iunpun, "FREQUENCY_VALUES", fiu(1:nfs_) ) ! CALL iotk_scan_end( iunpun, "FREQUENCIES" ) ! ENDIF ENDIF CALL mp_bcast( nqs, ionode_id, intra_image_comm ) IF (nqs > 1) THEN CALL mp_bcast( nqind, ionode_id, intra_image_comm ) IF ( (nqind(1) /= nq1 ) .OR. (nqind(2) /= nq2) .OR. & (nqind(3) /= nq3 ) ) & CALL errore('read_qu','nq1, nq2, or nq3 do not match',1) ! ENDIF IF (.NOT. ionode) ALLOCATE(x_q(3,nqs)) CALL mp_bcast( x_q, ionode_id, intra_image_comm ) ALLOCATE(lgamma_iq(nqs)) DO iq=1,nqs lgamma_iq(iq)=(x_q(1,iq)==0.D0.AND.x_q(2,iq)==0.D0.AND.x_q(3,iq)==0.D0) END DO IF (fpol) THEN CALL mp_bcast( nfs_, ionode_id, intra_image_comm ) IF (nfs_ /= nfs) & CALL errore('read_qu','wrong number of frequencies',1) CALL mp_bcast( fiu, ionode_id, intra_image_comm ) END IF RETURN ! END SUBROUTINE read_qu SUBROUTINE read_partial_ph( irr, ierr ) USE partial, ONLY : done_irr USE efield_mod, ONLY : zstarue0_rec USE dynmat, ONLY : dyn_rec USE control_ph, ONLY : trans, zue IMPLICIT NONE INTEGER, INTENT(OUT) :: ierr INTEGER, INTENT(IN) :: irr ! ierr=0 IF (ionode) THEN IF (trans) THEN CALL iotk_scan_begin( iunpun, "PM_HEADER" ) CALL iotk_scan_dat( iunpun,"DONE_IRR",done_irr(irr) ) CALL iotk_scan_end( iunpun, "PM_HEADER" ) CALL iotk_scan_begin( iunpun, "PARTIAL_MATRIX" ) CALL iotk_scan_dat(iunpun,"PARTIAL_DYN", dyn_rec(:,:)) IF (zue.AND.irr>0) CALL iotk_scan_dat(iunpun, & "PARTIAL_ZUE", zstarue0_rec(:,:)) CALL iotk_scan_end( iunpun, "PARTIAL_MATRIX" ) ENDIF ENDIF IF (trans) THEN CALL mp_bcast( done_irr(irr), ionode_id, intra_image_comm ) CALL mp_bcast( dyn_rec, ionode_id, intra_image_comm ) IF (zue) CALL mp_bcast( zstarue0_rec, ionode_id, intra_image_comm ) ENDIF RETURN END SUBROUTINE read_partial_ph SUBROUTINE read_el_phon(irr, ierr) USE qpoint, ONLY : nksq, nksqtot USE el_phon, ONLY : el_ph_mat_rec, el_ph_mat_rec_col, done_elph, elph USE modes, ONLY : npert USE wvfct, ONLY : nbnd USE mp_pools, ONLY : npool IMPLICIT NONE INTEGER, INTENT(in) :: irr INTEGER, INTENT(OUT) :: ierr REAL(DP) :: xkdum(3) INTEGER :: ik, npe, idum ! ierr=0 IF (.NOT. elph) RETURN npe=npert(irr) IF (npool>1) THEN ALLOCATE(el_ph_mat_rec_col(nbnd,nbnd,nksqtot,npe)) ELSE el_ph_mat_rec_col => el_ph_mat_rec ENDIF IF (ionode) THEN CALL iotk_scan_begin(iunpun, "EL_PHON_HEADER") CALL iotk_scan_dat(iunpun, "DONE_ELPH", done_elph(irr)) CALL iotk_scan_end(iunpun, "EL_PHON_HEADER") CALL iotk_scan_begin(iunpun, "PARTIAL_EL_PHON") CALL iotk_scan_dat(iunpun, "NUMBER_OF_K", idum) CALL iotk_scan_dat(iunpun, "NUMBER_OF_BANDS", idum) DO ik=1,nksqtot CALL iotk_scan_begin(iunpun, "K_POINT" // & TRIM( iotk_index( ik ) ) ) CALL iotk_scan_dat(iunpun, "COORDINATES_XK", xkdum(:)) CALL iotk_scan_dat(iunpun, "PARTIAL_ELPH", & el_ph_mat_rec_col(:,:,ik,:)) CALL iotk_scan_end(iunpun, "K_POINT" // & TRIM( iotk_index( ik ) ) ) ENDDO CALL iotk_scan_end(iunpun, "PARTIAL_EL_PHON") ENDIF CALL mp_bcast(done_elph(irr), ionode_id, intra_image_comm) CALL mp_bcast(el_ph_mat_rec_col, ionode_id, intra_image_comm) IF (npool > 1) THEN CALL el_ph_distribute(npe,el_ph_mat_rec,el_ph_mat_rec_col,& nksqtot,nksq) DEALLOCATE(el_ph_mat_rec_col) ENDIF RETURN END SUBROUTINE read_el_phon SUBROUTINE read_modes( current_iq, ierr ) ! ! This routine reads the displacement patterns. ! USE modes, ONLY : nirr, npert, nsymq, u, minus_q, name_rap_mode, & num_rap_mode USE el_phon, ONLY : elph USE control_ph, ONLY : trans, zeu IMPLICIT NONE INTEGER, INTENT(IN) :: current_iq INTEGER, INTENT(OUT) :: ierr INTEGER :: imode0, imode, irr, ipert, iq, iu LOGICAL :: exst ! ierr=0 IF (ionode) THEN CALL iotk_scan_begin( iunpun, "IRREPS_INFO" ) ! CALL iotk_scan_dat(iunpun,"QPOINT_NUMBER",iq) ENDIF CALL mp_bcast( iq, ionode_id, intra_image_comm ) IF (iq /= current_iq) CALL errore('read_modes', & 'problems with current_iq', 1 ) IF (ionode) THEN CALL iotk_scan_dat(iunpun, "QPOINT_GROUP_RANK", nsymq) CALL iotk_scan_dat(iunpun, "MINUS_Q_SYM", minus_q) CALL iotk_scan_dat(iunpun, "NUMBER_IRR_REP", nirr) imode0=0 DO irr=1,nirr CALL iotk_scan_begin( iunpun, "REPRESENTION"// & TRIM( iotk_index( irr ) ) ) CALL iotk_scan_dat(iunpun,"NUMBER_OF_PERTURBATIONS", npert(irr)) DO ipert=1,npert(irr) imode=imode0+ipert CALL iotk_scan_begin( iunpun, "PERTURBATION"// & TRIM( iotk_index( ipert ) ) ) CALL iotk_scan_dat(iunpun,"SYMMETRY_TYPE_CODE", & num_rap_mode(imode)) CALL iotk_scan_dat(iunpun,"SYMMETRY_TYPE", name_rap_mode(imode)) CALL iotk_scan_dat(iunpun,"DISPLACEMENT_PATTERN",u(:,imode)) CALL iotk_scan_end( iunpun, "PERTURBATION"// & TRIM( iotk_index( ipert ) ) ) ENDDO imode0=imode0+npert(irr) CALL iotk_scan_end( iunpun, "REPRESENTION"// & TRIM( iotk_index( irr ) ) ) ENDDO ! CALL iotk_scan_end( iunpun, "IRREPS_INFO" ) ! ENDIF CALL mp_bcast( nirr, ionode_id, intra_image_comm ) CALL mp_bcast( npert, ionode_id, intra_image_comm ) CALL mp_bcast( nsymq, ionode_id, intra_image_comm ) CALL mp_bcast( minus_q, ionode_id, intra_image_comm ) CALL mp_bcast( u, ionode_id, intra_image_comm ) CALL mp_bcast( name_rap_mode, ionode_id, intra_image_comm ) CALL mp_bcast( num_rap_mode, ionode_id, intra_image_comm ) RETURN END SUBROUTINE read_modes SUBROUTINE read_tensors( ierr ) ! ! This routine reads the tensors that have been already calculated ! USE ions_base, ONLY : nat USE control_ph, ONLY : done_epsil, done_start_zstar, done_zeu, done_zue USE ramanm, ONLY : lraman, elop, ramtns, eloptns, done_lraman, done_elop USE efield_mod, ONLY : zstareu, zstarue, zstarue0, zstareu0, epsilon IMPLICIT NONE INTEGER, INTENT(OUT) :: ierr INTEGER :: imode0, imode, ipol, irr, ipert, iq, iu, iunout ! ierr=0 IF (ionode) THEN CALL iotk_scan_begin( iunpun, "EF_TENSORS" ) ! CALL iotk_scan_dat( iunpun, "DONE_ELECTRIC_FIELD", done_epsil ) CALL iotk_scan_dat( iunpun, "DONE_START_EFFECTIVE_CHARGE", done_start_zstar ) CALL iotk_scan_dat( iunpun, "DONE_EFFECTIVE_CHARGE_EU", done_zeu ) CALL iotk_scan_dat( iunpun, "DONE_EFFECTIVE_CHARGE_PH", done_zue ) CALL iotk_scan_dat( iunpun, "DONE_RAMAN_TENSOR", done_lraman ) CALL iotk_scan_dat( iunpun, "DONE_ELECTRO_OPTIC", done_elop ) IF (done_epsil) & CALL iotk_scan_dat(iunpun,"DIELECTRIC_CONSTANT",epsilon) IF (done_start_zstar) & CALL iotk_scan_dat(iunpun,"START_EFFECTIVE_CHARGES",zstareu0) IF (done_zeu) & CALL iotk_scan_dat(iunpun,"EFFECTIVE_CHARGES_EU",zstareu) IF (done_lraman) & CALL iotk_scan_dat(iunpun,"RAMAN_TNS",ramtns) IF (done_elop) & CALL iotk_scan_dat(iunpun,"ELOP_TNS",eloptns) IF (done_zue) & CALL iotk_scan_dat(iunpun,"EFFECTIVE_CHARGES_UE",zstarue) ! CALL iotk_scan_end( iunpun, "EF_TENSORS" ) ! ENDIF CALL mp_bcast( done_epsil, ionode_id, intra_image_comm ) CALL mp_bcast( done_start_zstar, ionode_id, intra_image_comm ) CALL mp_bcast( done_zeu, ionode_id, intra_image_comm ) CALL mp_bcast( done_zue, ionode_id, intra_image_comm ) CALL mp_bcast( done_lraman, ionode_id, intra_image_comm ) CALL mp_bcast( done_elop, ionode_id, intra_image_comm ) IF (done_epsil) CALL mp_bcast( epsilon, ionode_id, intra_image_comm ) IF (done_start_zstar) THEN CALL mp_bcast( zstareu0, ionode_id, intra_image_comm ) DO ipol=1,3 DO imode=1,3*nat zstarue0(imode,ipol)=zstareu0(ipol,imode) ENDDO ENDDO ENDIF IF (done_zeu) CALL mp_bcast( zstareu, ionode_id, intra_image_comm ) IF (done_zue) CALL mp_bcast( zstarue, ionode_id, intra_image_comm ) IF (done_lraman) CALL mp_bcast( ramtns, ionode_id, intra_image_comm ) IF (done_elop) CALL mp_bcast( eloptns, ionode_id, intra_image_comm ) RETURN END SUBROUTINE read_tensors !---------------------------------------------------------------------------- SUBROUTINE read_polarization( iu, ierr ) ! ! This routine reads the tensors that have been already calculated ! USE ions_base, ONLY : nat USE freq_ph, ONLY : fpol, done_iu, fiu, polar IMPLICIT NONE INTEGER, INTENT(IN) :: iu INTEGER, INTENT(OUT) :: ierr ! ierr=0 IF ( .NOT.fpol ) RETURN IF (ionode) THEN CALL iotk_scan_begin( iunpun, "POLARIZ_IU" ) ! CALL iotk_scan_dat( iunpun, "FREQUENCY_IN_RY", fiu(iu) ) CALL iotk_scan_dat( iunpun, "CALCULATED_FREQUENCY", & done_iu(iu)) IF (done_iu(iu)) CALL iotk_scan_dat( iunpun, & "POLARIZATION_IU", polar(:,:,iu) ) ! CALL iotk_scan_end( iunpun, "POLARIZ_IU" ) ! ENDIF CALL mp_bcast( fiu(iu), ionode_id, intra_image_comm ) CALL mp_bcast( done_iu(iu), ionode_id, intra_image_comm ) IF ( done_iu(iu) ) & CALL mp_bcast( polar(:,:,iu), ionode_id, intra_image_comm ) RETURN END SUBROUTINE read_polarization !---------------------------------------------------------------------------- SUBROUTINE check_directory_phsave( ) !---------------------------------------------------------------------------- ! ... ! ... This routine sets the situation of the grid according to ! ... the files that it finds on the directory .phsave. ! ... Check if representation files exist and which representations ! ... have been already calculated. ! ... set the initial information on the grid ! ... it sets done_irr_iq to .true. for the q and the ! ... representations that have already been done. ! ... Moreover it sets irr_iq, the number of representations for each q, ! ... nsymq_iq the size of the small group of each q and npert_irr_iq ! ... the number of perturbations for each irr and q. ! USE kinds, ONLY : DP USE disp, ONLY : nqs, done_iq USE grid_irr_iq, ONLY : comp_irr_iq, done_irr_iq, irr_iq, done_elph_iq USE control_ph, ONLY : trans, current_iq, low_directory_check USE el_phon, ONLY : elph ! IMPLICIT NONE ! CHARACTER(LEN=256) :: dirname, filename, filename1 INTEGER :: iunout, iq, irr, ierr CHARACTER(LEN=6), EXTERNAL :: int_to_char LOGICAL :: exst ! ierr=0 IF (ionode) THEN CALL iotk_free_unit( iunout, ierr ) ENDIF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'check_directory_phsave', & 'no free units to write or read ', ierr ) dirname = TRIM( tmp_dir_ph ) // TRIM( prefix ) // '.phsave' ierr=0 DO iq=1, nqs IF ( ionode ) THEN IF (trans.OR.elph) THEN ! ! NB: the representation 0 is the initial dynamical matrix calculated by ! dyn0. If it finds the file read the relevant information ! filename= TRIM( dirname ) // '/dynmat.' // & TRIM(int_to_char(iq)) // '.' DO irr=0,irr_iq(iq) IF (comp_irr_iq(irr,iq).OR..NOT.low_directory_check) THEN filename1=TRIM(filename) // TRIM(int_to_char(irr)) // '.xml' INQUIRE(FILE=TRIM(filename1), EXIST=exst) IF (.NOT.exst) CYCLE CALL iotk_open_read(iunout, FILE = TRIM(filename1), & BINARY = .FALSE., IERR = ierr ) IF (ierr /= 0 ) GOTO 100 CALL iotk_scan_begin( iunout, "PM_HEADER" ) CALL iotk_scan_dat(iunout,"DONE_IRR",done_irr_iq(irr,iq)) CALL iotk_scan_end( iunout, "PM_HEADER" ) CALL iotk_close_read(iunout) ENDIF END DO ! ! Check for the electron phonon files ! IF (elph) THEN filename= TRIM( dirname ) // '/elph.' // & TRIM(int_to_char(iq)) // '.' DO irr=1,irr_iq(iq) IF (comp_irr_iq(irr,iq).OR..NOT.low_directory_check) THEN filename1=TRIM(filename) // TRIM(int_to_char(irr)) // '.xml' INQUIRE(FILE=TRIM(filename1), EXIST=exst) IF (.NOT.exst) CYCLE CALL iotk_open_read(iunout, FILE = TRIM(filename1), & BINARY = .FALSE., IERR = ierr ) IF (ierr /= 0 ) GOTO 100 CALL iotk_scan_begin(iunout, "EL_PHON_HEADER") CALL iotk_scan_dat(iunout, "DONE_ELPH", done_elph_iq(irr,iq)) CALL iotk_scan_end(iunout, "EL_PHON_HEADER") CALL iotk_close_read(iunout) ENDIF ENDDO END IF END IF done_iq(iq)=.TRUE. DO irr=1,irr_iq(iq) IF (comp_irr_iq(irr,iq).AND..NOT.done_irr_iq(irr,iq)) & done_iq(iq)=.FALSE. IF (elph) THEN IF (comp_irr_iq(irr,iq).AND..NOT.done_elph_iq(irr,iq)) & done_iq(iq)=.FALSE. ENDIF ENDDO IF (comp_irr_iq(0,iq).AND..NOT.done_irr_iq(0,iq)) done_iq(iq)=.FALSE. END IF END DO 100 CALL mp_bcast( ierr, ionode_id, intra_image_comm ) IF (ierr /= 0) CALL errore('check_directory_phsave','opening file',1) ! CALL mp_bcast( done_iq, ionode_id, intra_image_comm ) CALL mp_bcast( done_irr_iq, ionode_id, intra_image_comm ) IF (elph) CALL mp_bcast( done_elph_iq, ionode_id, intra_image_comm ) ! RETURN ! END SUBROUTINE check_directory_phsave !---------------------------------------------------------------------------- SUBROUTINE check_available_bands( ) !---------------------------------------------------------------------------- ! ... ! ... This routine checks which bands are available on disk and ! ... sets the array done_bands(iq) to .true. for each q point ! ... for which the bands are present. ! ... If lqdir is .false. only the bands corresponding to current_iq ! ... can be present, whereas if lqdir is .true. several q points ! ... might have calculated the bands and saved them on disk. ! USE kinds, ONLY : DP USE disp, ONLY : nqs, x_q, lgamma_iq USE io_files, ONLY : tmp_dir USE control_ph, ONLY : tmp_dir_ph, lqdir, current_iq, newgrid USE grid_irr_iq, ONLY : done_bands ! IMPLICIT NONE ! CHARACTER(LEN=256) :: dirname, filename, dir_phq, tmp_dir_save INTEGER :: iq CHARACTER(LEN=6), EXTERNAL :: int_to_char LOGICAL :: lgamma, exst, exst_restart, exst_recover ! ! We check if the file data-file.xml is present ! in the directory where it should be. If lqdir=.false. only the bands ! of current_iq might be present, otherwise we have to check all q points. ! If the file is present and there is a restart file, the bands are not ! done yet. ! For the gamma point done_bands might be false only with newgrid. ! done_bands=.FALSE. dirname = TRIM( tmp_dir_ph ) // TRIM( prefix ) // '.save' tmp_dir_save=tmp_dir DO iq=1, nqs IF ( iq == current_iq .OR. lqdir) THEN IF (lqdir .AND. .NOT. lgamma_iq(iq)) THEN dir_phq= TRIM (tmp_dir_ph) // TRIM(prefix) // & & '.q_' // TRIM(int_to_char(iq)) // '/' dirname= TRIM (dir_phq) & & //TRIM(prefix)//'.save' tmp_dir=dir_phq ELSE tmp_dir=tmp_dir_ph ENDIF ! filename=TRIM(dirname) // '/data-file.xml' ! IF (ionode) inquire (file =TRIM(filename), exist = exst) ! CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! exst_restart=.FALSE. IF (exst) CALL check_restart_recover(exst_recover, exst_restart) ! IF (exst.AND..NOT.exst_restart) done_bands(iq)=.TRUE. END IF IF (lgamma_iq(iq).AND..NOT.newgrid) done_bands(iq) = .TRUE. END DO tmp_dir=tmp_dir_save ! RETURN ! END SUBROUTINE check_available_bands SUBROUTINE allocate_grid_variables() ! ! This routine allocates and initializes the grid variables when the ! nqs and x_q have been decided, either reading them from file when ! recover is .true. or recalculating them from scratch ! USE disp, ONLY : nqs, done_iq, comp_iq, omega_disp USE grid_irr_iq, ONLY : done_irr_iq, irr_iq, nsymq_iq, & comp_irr_iq, npert_irr_iq, done_bands, & done_elph_iq USE freq_ph, ONLY : done_iu, comp_iu, nfs USE ions_base, ONLY : nat USE el_phon, ONLY : elph_simple, gamma_disp, el_ph_nsigma USE control_ph, ONLY : qplot IMPLICIT NONE ALLOCATE(done_iq(nqs)) ALLOCATE(done_bands(nqs)) ALLOCATE(comp_iq(nqs)) ALLOCATE(irr_iq(nqs)) ALLOCATE(done_irr_iq(0:3*nat,nqs)) ALLOCATE(done_elph_iq(1:3*nat,nqs)) ALLOCATE(comp_irr_iq(0:3*nat,nqs)) ALLOCATE(nsymq_iq(nqs)) ALLOCATE(npert_irr_iq(3*nat,nqs)) ALLOCATE(done_iu(nfs)) ALLOCATE(comp_iu(nfs)) done_iq=.FALSE. done_bands=.FALSE. done_irr_iq=.FALSE. done_elph_iq=.FALSE. done_iu=.FALSE. comp_iu=.TRUE. comp_iq=.TRUE. comp_irr_iq=.TRUE. irr_iq=3*nat nsymq_iq=0 npert_irr_iq=0 IF (qplot) THEN ALLOCATE(omega_disp(3*nat,nqs)) IF (elph_simple) ALLOCATE(gamma_disp(3*nat,el_ph_nsigma,nqs)) ENDIF RETURN END SUBROUTINE allocate_grid_variables SUBROUTINE destroy_status_run() USE start_k, ONLY : xk_start, wk_start USE disp, ONLY : nqs, x_q, done_iq, comp_iq, lgamma_iq, omega_disp USE grid_irr_iq, ONLY : done_irr_iq, irr_iq, nsymq_iq, & npert_irr_iq, comp_irr_iq, done_bands, done_elph_iq USE el_phon, ONLY : gamma_disp USE freq_ph, ONLY : comp_iu, done_iu, fiu IMPLICIT NONE IF (ALLOCATED(x_q)) DEALLOCATE(x_q) IF (ALLOCATED(lgamma_iq)) DEALLOCATE(lgamma_iq) IF (ALLOCATED(done_bands)) DEALLOCATE(done_bands) IF (ALLOCATED(done_iq)) DEALLOCATE(done_iq) IF (ALLOCATED(comp_iq)) DEALLOCATE(comp_iq) IF (ALLOCATED(irr_iq)) DEALLOCATE(irr_iq) IF (ALLOCATED(done_irr_iq)) DEALLOCATE(done_irr_iq) IF (ALLOCATED(done_elph_iq)) DEALLOCATE(done_elph_iq) IF (ALLOCATED(comp_irr_iq)) DEALLOCATE(comp_irr_iq) IF (ALLOCATED(nsymq_iq)) DEALLOCATE(nsymq_iq) IF (ALLOCATED(npert_irr_iq)) DEALLOCATE(npert_irr_iq) IF (ALLOCATED(fiu)) DEALLOCATE(fiu) IF (ALLOCATED(done_iu)) DEALLOCATE(done_iu) IF (ALLOCATED(comp_iu)) DEALLOCATE(comp_iu) IF (ALLOCATED(omega_disp)) DEALLOCATE(omega_disp) IF (ALLOCATED(gamma_disp)) DEALLOCATE(gamma_disp) ! ! Note that these two variables are allocated by read_file. ! They cannot be deallocated by clean_pw because the starting xk and wk ! points must be known at each q point. ! The logic of these two variables must be improved. ! IF (ALLOCATED( xk_start )) DEALLOCATE( xk_start ) IF (ALLOCATED( wk_start )) DEALLOCATE( wk_start ) END SUBROUTINE destroy_status_run SUBROUTINE ph_restart_set_filename( what, irr, current_iq, iflag, ierr) ! ! This subroutine sets the filename for each action required by what ! and opens the appropriate file for reading or writing ! USE io_global, ONLY : ionode, ionode_id USE xml_io_base, ONLY : create_directory USE freq_ph, ONLY : fpol USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast IMPLICIT NONE INTEGER, INTENT(IN) :: irr, current_iq, iflag INTEGER, INTENT(OUT) :: ierr CHARACTER(LEN=*), INTENT(IN) :: what CHARACTER(LEN=256) :: dirname, filename CHARACTER(LEN=6) :: int_to_char LOGICAL :: exst ierr=0 IF ( ionode ) THEN ! ! ... look for an empty unit (only ionode needs it) ! CALL iotk_free_unit( iunpun, ierr ) ! END IF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'ph_restart_set_filename', & 'no free units to write or read ', ierr ) ! dirname = TRIM( tmp_dir_ph ) // TRIM( prefix ) // '.phsave' ! ! ... create the main restart directory ! IF (ionode) inquire (file =TRIM(dirname)//'/data-file.xml', & exist = exst) ! CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! IF (.NOT. exst) CALL create_directory( dirname ) ! ! ... open the ph_recover file ! IF ( ionode ) THEN ! ! ... open XML descriptor ! ierr=0 IF (what=='init') THEN filename = TRIM( dirname ) // '/control_ph.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM(filename), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM(filename), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSEIF (what=='status_ph') THEN filename=TRIM( dirname ) //'/status_run.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSEIF (what=='data_u') THEN filename= TRIM( dirname ) // '/patterns.' // & TRIM(int_to_char(current_iq)) // '.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSEIF (what=='data_dyn') THEN filename= TRIM( dirname ) // '/dynmat.' // & TRIM(int_to_char(current_iq)) // '.' // & TRIM(int_to_char(irr)) // '.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSEIF (what=='tensors') THEN filename= TRIM( dirname ) // '/tensors.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSEIF (what=='polarization') THEN IF (.NOT. fpol) RETURN filename= TRIM( dirname ) // '/polarization.'// & TRIM(int_to_char(irr)) // '.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSEIF (what=='el_phon') THEN filename= TRIM( dirname ) // '/elph.' // & TRIM(int_to_char(current_iq)) // '.' // & TRIM(int_to_char(irr)) // '.xml' IF (iflag==1) THEN CALL iotk_open_write( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ELSE INQUIRE( FILE=TRIM(filename), EXIST=exst ) IF (.NOT.exst) GOTO 100 CALL iotk_open_read( iunpun, FILE = TRIM( filename ), & BINARY = .FALSE., IERR = ierr ) ENDIF ELSE ierr = 1 ENDIF ! END IF 100 IF (iflag /= 0) THEN CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! ! If the file does not exist and we must read from it, we return with ! an error message. ! IF (.NOT.exst) THEN ierr=100 RETURN ENDIF ENDIF ! CALL mp_bcast( ierr, ionode_id, intra_image_comm ) ! CALL errore( 'ph_restart_set_filename ', & 'cannot open file for reading or writing', ierr ) RETURN END SUBROUTINE ph_restart_set_filename ! END MODULE ph_restart PHonon/PH/dyndia.f900000644000175000017500000000676412341332530012447 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2) !----------------------------------------------------------------------- ! ! This routine diagonalizes the dynamical matrix and returns ! displacement patterns in "dyn". The frequencies are written ! on output from this routine. ! ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY : amu_ry, RY_TO_THZ, RY_TO_CMM1 USE io_dyn_mat, ONLY : write_dyn_mat_tail USE control_ph, ONLY : xmldyn implicit none ! ! first the dummy variables ! integer :: nmodes, nat, ntyp, ityp (nat), iudyn ! input: the total number of modes ! input: the number of atoms ! input: the number of types ! input: the types of atoms ! input: the unit with the dynamical matrix real(DP) :: xq (3), amass (ntyp), w2 (3 * nat) ! input: q vector ! input: the masses ! output: the frequencies squared complex(DP) :: dyn (3 * nat, nmodes) ! input: the dynamical matrix ! ! here the local variables ! integer :: nta, ntb, nu_i, nu_j, mu, na, nb, i ! counters real(DP) :: w1, unorm ! the frequency ! norm of u complex(DP) :: z (3 * nat, 3 * nat) ! the eigenvectors ! ! fill the second half of the matrix (imposing hermiticity !) ! do nu_i = 1, nmodes do nu_j = 1, nu_i dyn (nu_i, nu_j) = 0.5d0 * (dyn (nu_i, nu_j) + & CONJG(dyn (nu_j, nu_i) ) ) dyn (nu_j, nu_i) = CONJG(dyn (nu_i, nu_j) ) enddo enddo ! ! divide the dynamical matrix by the masses (beware: amass is in amu) ! do nu_i = 1, nmodes na = (nu_i - 1) / 3 + 1 nta = ityp (na) do nu_j = 1, nmodes nb = (nu_j - 1) / 3 + 1 ntb = ityp (nb) dyn (nu_i, nu_j) = dyn (nu_i, nu_j) / sqrt (amass (nta)*amass (ntb)) & / amu_ry enddo enddo ! ! solve the eigenvalue problem ! call cdiagh (nmodes, dyn, 3 * nat, w2, z) ! ! Writes on output the displacements and the normalized frequencies. ! WRITE( stdout, 9000) (xq (i), i = 1, 3) if (iudyn /= 0) write (iudyn, 9000) (xq (i), i = 1, 3) 9000 format(/,5x,'Diagonalizing the dynamical matrix', & & //,5x,'q = ( ',3f14.9,' ) ',//,1x,74('*')) dyn (:,:) = (0.d0, 0.d0) do nu_i = 1, nmodes w1 = sqrt (abs (w2 (nu_i) ) ) if (w2 (nu_i) < 0.d0) w1 = - w1 WRITE( stdout, 9010) nu_i, w1 * RY_TO_THZ, w1 * RY_TO_CMM1 if (iudyn /= 0) write (iudyn, 9010) nu_i, w1 * RY_TO_THZ, w1 * RY_TO_CMM1 9010 format (5x,'freq (',i5,') =',f15.6,' [THz] =',f15.6,' [cm-1]') ! ! write displacements onto matrix dyn ! unorm = 0.d0 do mu = 1, 3 * nat na = (mu - 1) / 3 + 1 dyn (mu, nu_i) = z (mu, nu_i) / sqrt (amu_ry * amass (ityp (na) ) ) unorm = unorm + dyn (mu, nu_i) * CONJG(dyn (mu, nu_i) ) enddo if (iudyn /= 0) then write (iudyn, '(" (",6f10.6," ) ")') & (dyn (mu, nu_i) / sqrt (unorm) , mu = 1, 3 * nat) else z(:,nu_i)=dyn (:, nu_i) / sqrt (unorm) endif enddo WRITE( stdout, '(1x,74("*"))') if (iudyn /= 0) write (iudyn, '(1x,74("*"))') IF (xmldyn) CALL write_dyn_mat_tail(nat, w2, z) return end subroutine dyndia PHonon/PH/save_ph_input.f900000644000175000017500000000411112341332530014023 0ustar mbamba! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- MODULE save_ph !---------------------------------------------------------------------------- ! ! ... this module contains methods to read and write data saved by the ! phonon code to restart smoothly ! ! USE kinds, ONLY : DP ! IMPLICIT NONE ! SAVE ! PRIVATE ! PUBLIC :: save_ph_input_variables, restore_ph_input_variables, & clean_input_variables ! INTEGER, PRIVATE :: nat_todo_save INTEGER, ALLOCATABLE, PRIVATE :: atomo_save(:) CHARACTER(LEN=256), PUBLIC :: tmp_dir_save ! ! CONTAINS ! !------------------------------------------------------------------------ SUBROUTINE save_ph_input_variables() !------------------------------------------------------------------------ ! USE ions_base, ONLY : nat USE partial, ONLY : atomo, nat_todo USE control_ph, ONLY : search_sym_save, search_sym ! IMPLICIT NONE ! ALLOCATE(atomo_save(nat)) nat_todo_save=nat_todo atomo_save=atomo search_sym_save=search_sym RETURN END SUBROUTINE save_ph_input_variables ! SUBROUTINE restore_ph_input_variables( ) !------------------------------------------------------------------------ ! USE io_files, ONLY : tmp_dir USE ions_base, ONLY : nat USE partial, ONLY : atomo, nat_todo USE control_ph, ONLY : search_sym_save, search_sym ! IMPLICIT NONE ! nat_todo=nat_todo_save atomo=atomo_save tmp_dir=tmp_dir_save search_sym = search_sym_save RETURN END SUBROUTINE restore_ph_input_variables SUBROUTINE clean_input_variables() IMPLICIT NONE DEALLOCATE(atomo_save) RETURN END SUBROUTINE clean_input_variables ! END MODULE save_ph PHonon/PH/elph.f900000644000175000017500000000221712341332530012114 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! MODULE el_phon USE kinds, ONLY : DP ! SAVE ! LOGICAL :: elph, elph_mat, elph_simple INTEGER :: elph_nbnd_min, elph_nbnd_max INTEGER :: el_ph_ngauss, el_ph_nsigma INTEGER :: iunwfcwann, lrwfcr INTEGER :: npwq_refolded, ikqg INTEGER, allocatable :: wan_index_dyn(:) INTEGER, allocatable :: kpq(:), g_kpq(:,:),igqg(:) REAL(DP) :: el_ph_sigma REAL(DP), allocatable :: xk_gamma(:,:) COMPLEX(DP), ALLOCATABLE, TARGET :: & el_ph_mat(:,:,:,:) ! nbnd, nbnd, nks, 3*nat COMPLEX(DP), ALLOCATABLE, TARGET :: & el_ph_mat_rec(:,:,:,:) ! nbnd, nbnd, nksq, npe COMPLEX(DP), POINTER :: & el_ph_mat_rec_col(:,:,:,:) ! nbnd, nbnd, nksqtot, npe CHARACTER (LEN=256) :: auxdvscf LOGICAL, ALLOCATABLE :: comp_elph(:), done_elph(:) REAL(DP), ALLOCATABLE :: gamma_disp(:,:,:) ! END MODULE el_phon PHonon/PH/set_drhoc.f900000644000175000017500000000505612341332530013142 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_drhoc (q,drc) !--------------------------------------------------------------------- ! calculate the fourier trasform of the core charge for all pseudo ! without structure factor and put it in drc, at q point ! used to calculate derivatives of the core charge ! USE kinds, ONLY : DP USE constants, ONLY : fpi USE cell_base, ONLY : omega, tpiba2 USE gvect, ONLY : g, ngm USE ions_base, ONLY : ntyp => nsp USE atom, ONLY : msh, rgrid USE uspp_param,ONLY : upf USE nlcc_ph, ONLY : nlcc_any ! IMPLICIT NONE ! input/output REAL(DP),INTENT(in) :: q(3) ! the q-point used for structure factor COMPLEX(DP),INTENT(inout) :: drc(ngm,ntyp) ! fourier-transform of core charge at q ! ! local variables REAL(DP) :: gq2, & ! |q+g|**2 (atomic units) gx, & ! |q+g| rhocgip,& ! workspace rhocgnt ! workspace INTEGER :: ir, & ! counter on radial mesh points ng, & ! counter on plane waves nt, & ! counter on atomic types ndm ! max radial grid size (of any atomic type) REAL(DP),ALLOCATABLE :: aux (:) IF ( .not. nlcc_any ) RETURN CALL start_clock('set_drhoc') ! drc (:,:) = (0.d0, 0.d0) ! ndm = MAXVAL (msh(1:ntyp)) ALLOCATE (aux (ndm)) ! do ng = 1, ngm gq2 = (g (1, ng) + q (1) ) **2 + (g (2, ng) + q (2) ) **2 + & (g (3, ng) + q (3) ) **2 gq2 = gq2 * tpiba2 do nt = 1, ntyp rhocgnt = 0._dp if ( upf(nt)%nlcc ) then if (gq2 < 1.0d-8) then do ir = 1, msh (nt) aux (ir) = rgrid(nt)%r(ir) **2 * upf(nt)%rho_atc(ir) enddo call simpson (msh (nt), aux, rgrid(nt)%rab, rhocgip) else gx = sqrt (gq2) call sph_bes (msh (nt), rgrid(nt)%r, gx, 0, aux) do ir = 1, msh (nt) aux (ir) = rgrid(nt)%r(ir) **2 * upf(nt)%rho_atc(ir) * aux(ir) enddo call simpson (msh (nt), aux, rgrid(nt)%rab, rhocgip) endif rhocgnt = rhocgip * fpi endif drc (ng, nt) = rhocgnt / omega enddo enddo DEALLOCATE(aux) CALL stop_clock('set_drhoc') RETURN END SUBROUTINE set_drhoc PHonon/PH/symm.f900000644000175000017500000000640312341332530012152 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symm(phi, u, xq, s, isym, rtau, irt, at, bg, nat) !----------------------------------------------------------------------- ! ! This routine symmetrizes the matrix of electron-phonon coefficients ! written in the basis of the modes ! USE kinds, ONLY: DP USE constants, ONLY: tpi ! implicit none integer, intent (in) :: nat, s (3,3,48), irt (48, nat), isym ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q real(DP), intent (in) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors complex(DP), intent(in) :: u(3*nat,3*nat) ! input: patterns complex(DP), intent(inout) :: phi(3*nat,3*nat) ! input: matrix to be symmetrized , output: symmetrized matrix integer :: i, j, icart, jcart, na, nb, mu, nu, sna, snb, & ipol, jpol, lpol, kpol ! counters real(DP) :: arg ! complex(DP) :: fase, work, phi1(3,3,nat,nat), phi2(3,3,nat,nat) ! workspace ! ! First we transform to cartesian coordinates ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + u(i,mu) * phi(mu,nu) * conjg(u(j,nu)) enddo enddo phi1(icart,jcart,na,nb) = work enddo enddo ! ! Then we transform to crystal axis ! do na = 1, nat do nb = 1, nat call trntnsc (phi1(1,1,na,nb), at, bg, - 1) enddo enddo ! ! And we symmetrize in this basis ! do na = 1, nat do nb = 1, nat sna = irt (isym, na) snb = irt (isym, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq(ipol)*(rtau(ipol,isym,na) - rtau(ipol,isym,nb))) enddo arg = arg * tpi fase = CMPLX(DCOS (arg), DSIN (arg) ,kind=DP) do ipol = 1, 3 do jpol = 1, 3 phi2(ipol,jpol,na,nb) = (0.0d0,0.0d0) do kpol = 1, 3 do lpol = 1, 3 phi2(ipol,jpol,na,nb) = phi2(ipol,jpol,na,nb) + & s(ipol,kpol,isym) * s(jpol,lpol,isym) * & phi1(kpol,lpol,sna,snb) * fase enddo enddo enddo enddo enddo enddo ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi2 (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! rewrite as an array with dimensions 3nat x 3nat ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) phi (i, j) = phi2 (icart, jcart, na, nb) enddo enddo ! return end subroutine symm PHonon/PH/dielec_test.f900000644000175000017500000000567512341332530013463 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dielec_test !----------------------------------------------------------------------- ! ! Calculates the dielectric tensor using the finite-differences-derivative ! of the wavefunctions. This should be used only for testing purposes ! while doing a raman calculation ! USE kinds, ONLY : DP USE constants,ONLY : fpi USE cell_base,ONLY : omega, at, bg USE klist, ONLY : wk USE wvfct, ONLY : npw, igk USE symme, ONLY : symmatrix, crys_to_cart USE io_files, ONLY : iunigk USE buffers, ONLY : get_buffer USE wavefunctions_module, ONLY: evc USE efield_mod, ONLY : epsilon USE qpoint, ONLY : nksq USE eqv, ONLY : dpsi USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrwfc, iuwfc USE ramanm, ONLY : a1j, a2j, lrd2w, iud2w USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, nrec, ik, i1, i2 real(DP) :: w_, weight, tmp complex(DP), external :: zdotc epsilon (:,:) = 0.d0 if (nksq > 1) rewind (unit=iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk weight = wk (ik) w_ = - fpi * weight / omega call get_buffer (evc, lrwfc, iuwfc, ik) do ipol = 1, 6 nrec = (ipol - 1) * nksq + ik call davcio (dpsi, lrd2w, iud2w, nrec, -1) tmp = 0.d0 do ibnd = 1, nbnd_occ (ik) tmp = tmp + 2.0d0 * w_ * & real (zdotc (npw, evc (1, ibnd), 1, dpsi (1, ibnd), 1)) enddo i1 = a1j (ipol) i2 = a2j (ipol) epsilon (i1, i2) = epsilon (i1, i2) + tmp if (i1.ne.i2 ) epsilon (i2, i1) = epsilon (i2, i1) + tmp enddo enddo call mp_sum ( epsilon, intra_bgrp_comm ) call mp_sum ( epsilon, inter_pool_comm ) ! ! symmetrize (pass to cartesian axis first) ! ! write(6,'(/,10x,''Unsymmetrized in crystal axis '',/)') ! write(6,'(10x,''('',3f15.5,'' )'')') ((epsilon(ipol,jpol), & ! ipol=1,3),jpol=1,3) call crys_to_cart (epsilon) call symmatrix(epsilon) ! ! write(6,'(/,10x,''Symmetrized in cartesian axis '',/)') ! write(6,'(10x,''('',3f15.5,'' )'')') ((epsilon(ipol,jpol), & ! ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0 end do ! ! and print the result ! write(6,'(/,10x,''Dielectric constant from finite-differences'',/)') write(6,'(10x,''('',3f18.9,'' )'')') ((epsilon(ipol,jpol), & ipol=1,3),jpol=1,3) return end subroutine dielec_test PHonon/PH/summarize.f900000644000175000017500000001261512341332530013203 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE summarize_epsilon() !----------------------------------------------------------------------- ! ! write the dielectric tensor on output ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY: fpi, bohr_radius_angs USE cell_base, ONLY: omega USE noncollin_module, ONLY : npol USE efield_mod, ONLY : epsilon USE control_ph, ONLY : lgamma_gamma, lrpa, lnoloc, done_epsil IMPLICIT NONE INTEGER :: ipol, jpol ! counter on polarizations ! counter on records ! counter on k points REAL(DP) :: chi(3,3) ! IF (.NOT. done_epsil) RETURN ! IF (lnoloc) THEN WRITE( stdout, '(/,10x,"Dielectric constant in cartesian axis (DV_Hxc=0)",/)') ELSE IF (lrpa) THEN WRITE( stdout, '(/,10x,"RPA dielectric constant in cartesian axis (DV_xc=0)",/)') ELSE WRITE( stdout, '(/,10x,"Dielectric constant in cartesian axis ",/)') ENDIF WRITE( stdout, '(10x,"(",3f18.9," )")') ((epsilon(ipol,jpol), ipol=1,3), jpol=1,3) IF (lgamma_gamma) THEN ! ! The system is probably a molecule. Try to estimate the polarizability ! DO ipol=1,3 DO jpol=1,3 IF (ipol == jpol) THEN chi(ipol,jpol) = (epsilon(ipol,jpol)-1.0_DP)*3.0_DP*omega/fpi & /(epsilon(ipol,jpol)+2.0_DP) ELSE chi(ipol,jpol) = epsilon(ipol,jpol)*omega/fpi END IF END DO END DO WRITE(stdout,'(/5x,"Polarizability (a.u.)^3",20x,"Polarizability (A^3)")') WRITE(stdout,'(3f10.2,5x,3f14.4)') ( (chi(ipol,jpol), jpol=1,3), & (chi(ipol,jpol)*bohr_radius_angs**3, jpol=1,3), ipol=1,3) ENDIF RETURN END SUBROUTINE summarize_epsilon ! !----------------------------------------------------------------------- SUBROUTINE summarize_zeu() !----------------------------------------------------------------------- ! ! write the zue effective charges on output ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, atm USE io_global, ONLY : stdout USE efield_mod, ONLY : zstareu USE control_ph, ONLY : done_zeu IMPLICIT NONE INTEGER :: jpol, na ! counters ! IF (.NOT. done_zeu) RETURN WRITE( stdout, '(/,10x,"Effective charges (d Force / dE) in cartesian axis",/)') DO na = 1, nat WRITE( stdout, '(10x," atom ",i6, a6)') na, atm(ityp(na)) WRITE( stdout, '(6x,"Ex (",3f15.5," )")') (zstareu (1, jpol, na), & jpol = 1, 3) WRITE( stdout, '(6x,"Ey (",3f15.5," )")') (zstareu (2, jpol, na), & jpol = 1, 3) WRITE( stdout, '(6x,"Ez (",3f15.5," )")') (zstareu (3, jpol, na), & jpol = 1, 3) ENDDO RETURN END SUBROUTINE summarize_zeu !----------------------------------------------------------------------- SUBROUTINE summarize_zue !----------------------------------------------------------------------- ! ! Write the zue effective charges on output ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, atm, ityp USE io_global, ONLY : stdout USE efield_mod, ONLY : zstarue USE control_ph, ONLY : done_zue IMPLICIT NONE INTEGER :: ipol, na ! counter on polarization ! counter on atoms ! IF (.NOT. done_zue) RETURN WRITE( stdout, '(/,10x,"Effective charges (d P / du) in cartesian axis ",/)') ! DO na = 1, nat WRITE( stdout, '(10x," atom ",i6,a6)') na, atm(ityp(na)) WRITE( stdout, '(6x,"Px (",3f15.5," )")') (zstarue (ipol, na, 1), & ipol = 1, 3) WRITE( stdout, '(6x,"Py (",3f15.5," )")') (zstarue (ipol, na, 2), & ipol = 1, 3) WRITE( stdout, '(6x,"Pz (",3f15.5," )")') (zstarue (ipol, na, 3), & ipol = 1, 3) ENDDO ! RETURN END SUBROUTINE summarize_zue ! !----------------------------------------------------------------------- SUBROUTINE summarize_elopt() !----------------------------------------------------------------------- ! ! write the electro-optic tensor on output ! USE io_global, ONLY : stdout USE ramanm, ONLY : eloptns, done_elop IMPLICIT NONE INTEGER :: ipa, ipb, ipc IF (.NOT. done_elop) RETURN WRITE(stdout, '(/,10x,'' Electro-optic tensor is defined as '')' ) WRITE(stdout, '(10x ,'' the derivative of the dielectric tensor '')' ) WRITE(stdout, '(10x ,'' with respect to one electric field '')' ) WRITE(stdout, '(10x ,'' units are Rydberg a.u. '',/)' ) WRITE(stdout, '(10x ,'' to obtain the static chi^2 multiply by 1/2 '',/)' ) WRITE(stdout, '(10x ,'' to convert to pm/Volt multiply per 2.7502 '',/)' ) WRITE(stdout, '(/,10x,''Electro-optic tensor in cartesian axis: '',/)' ) DO ipc = 1, 3 DO ipb = 1, 3 WRITE(stdout,'(10x,''('',3f18.9,'' )'')') & (eloptns (ipa, ipb, ipc), ipa = 1, 3) ENDDO WRITE(6,'(10x)') ENDDO RETURN END SUBROUTINE summarize_elopt SUBROUTINE summarize_fpol () !----------------------------------------------------------------------- USE kinds, only : DP USE freq_ph, ONLY : nfs, done_iu IMPLICIT NONE ! input variables INTEGER :: iu ! counter on frequencies ! DO iu=nfs, 1, -1 IF ( done_iu(iu) ) CALL write_polariz(iu) END DO RETURN END SUBROUTINE summarize_fpol ! PHonon/PH/set_irr.f900000644000175000017500000002171412341332530012636 0ustar mbamba! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_irr_new (xq, u, npert, nirr, eigen) !--------------------------------------------------------------------- ! ! This subroutine computes a basis for all the irreducible ! representations of the small group of q, which are contained ! in the representation which has as basis the displacement vectors. ! This is achieved by building a random hermitean matrix, ! symmetrizing it and diagonalizing the result. The eigenvectors ! give a basis for the irreducible representations of the ! small group of q. ! ! Original routine was from C. Bungaro. ! Revised Oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE io_global, ONLY : stdout USE kinds, only : DP USE ions_base, ONLY : nat, tau, ntyp => nsp, ityp, amass USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, sr, ftau, invs, nsym, irt, t_rev USE modes, ONLY : nsymq, minus_q, irotmq, gi, gimq, num_rap_mode, & name_rap_mode, rtau USE noncollin_module, ONLY : noncolin, nspin_mag USE spin_orb, ONLY : domag USE constants, ONLY: tpi USE control_ph, ONLY : lgamma, search_sym USE control_flags, ONLY : iverbosity USE random_numbers, ONLY : randy USE rap_point_group, ONLY : name_rap use mp, only: mp_bcast use io_global, only : ionode_id use mp_images, only : intra_image_comm implicit none ! ! first the dummy variables ! real(DP), INTENT(IN) :: xq (3) ! input: the q point complex(DP), INTENT(OUT) :: u(3*nat, 3*nat) INTEGER, INTENT(OUT) :: npert(3*nat), nirr REAL(DP), INTENT(OUT) :: eigen(3*nat) ! ! here the local variables ! integer :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna, isym ! counters and auxiliary variables integer :: info, mode_per_rap(0:12), count_rap(0:12), rap, init, pos, irap, & num_rap_aux( 3 * nat ), ierr real(DP) :: modul, arg, eig(3*nat) ! the eigenvalues of dynamical matrix ! the modulus of the mode ! the argument of the phase complex(DP) :: wdyn (3, 3, nat, nat), phi (3 * nat, 3 * nat), & wrk_u (3, nat), wrk_ru (3, nat), fase ! the dynamical matrix ! the dynamical matrix with two indices ! pattern ! rotated pattern ! the phase factor logical :: magnetic_sym magnetic_sym=noncolin.AND.domag ! ! then we generate a random hermitean matrix ! arg = randy(0) call random_matrix_new (irt,nsymq,minus_q,irotmq,nat,wdyn,lgamma) !call write_matrix('random matrix',wdyn,nat) ! ! symmetrize the random matrix with the little group of q ! call symdynph_gq_new (xq,wdyn,s,invs,rtau,irt,nsymq,nat,irotmq,minus_q) !call write_matrix('symmetrized matrix',wdyn,nat) ! ! Diagonalize the symmetrized random matrix. ! Transform the symmetrized matrix, currently in crystal coordinates, ! in cartesian coordinates. ! do na = 1, nat do nb = 1, nat call trntnsc( wdyn(1,1,na,nb), at, bg, 1 ) enddo enddo ! ! We copy the dynamical matrix in a bidimensional array ! CALL compact_dyn(nat, phi, wdyn) ! ! Diagonalize ! call cdiagh (3 * nat, phi, 3 * nat, eigen, u) ! ! We adjust the phase of each mode in such a way that the first ! non zero element is real ! do imode = 1, 3 * nat do na = 1, 3 * nat modul = abs (u(na, imode) ) if (modul.gt.1d-9) then fase = u (na, imode) / modul goto 110 endif enddo call errore ('set_irr', 'one mode is zero', imode) 110 do na = 1, 3 * nat u (na, imode) = - u (na, imode) * CONJG(fase) enddo enddo ! ! We have here a test which writes eigenvectors and eigenvalues ! if (iverbosity.eq.1) then npert=1 do imode=1,3*nat WRITE( stdout, '(2x,"autoval = ", e10.4)') eigen(imode) CALL write_modes_out(imode,imode-1) end do end if IF (search_sym) THEN CALL find_mode_sym_new (u, eigen, tau, nat, nsymq, sr, irt, xq, & rtau, amass, ntyp, ityp, 0, .FALSE., .TRUE., num_rap_mode, ierr) ! ! Order the modes so that we first make all those that belong to the first ! representation, then the second ect. ! ! ! First count, for each irreducible representation, how many modes ! belong to that representation. Modes that could not be classified ! have num_rap_mode 0. ! mode_per_rap=0 DO imode=1,3*nat mode_per_rap(num_rap_mode(imode))= & mode_per_rap(num_rap_mode(imode))+1 ENDDO ! ! The position of each mode on the list is the following: ! The positions from 1 to mode_per_rap(0) contain the modes that transform ! according to the first representation. From mode_per_rap(1)+1 to ! mode_per_rap(1) + mode_per_rap(2) the mode that transform according ! to the second ecc. ! count_rap=1 DO imode=1,3*nat rap=num_rap_mode(imode) IF (rap>12) call errore('set_irr',& 'problem with the representation',1) ! ! Determine the first position for the representation rap ! init=0 DO irap=0,rap-1 init=init+mode_per_rap(irap) ENDDO ! ! Determine in which position to put this mode. count_rap keep into ! account how many modes of that representation we have already ! assigned ! pos=init+count_rap(rap) ! ! the eigenvalue, the mode and the number of its representation are ! copied in the auxiliary list ! ! eig(pos)=eigen(imode) phi(:,pos)=u(:,imode) num_rap_aux(pos)=num_rap_mode(imode) ! ! Update the number of modes already found for a representation ! count_rap(rap)=count_rap(rap)+1 ENDDO ! ! Copy the new exchanged array in the old ones ! eigen=eig u=phi num_rap_mode=num_rap_aux ! ! If two almost degenerate modes have been assigned to different ! representations, we force them to be close in the list independently ! from their representation in order not to change previous behaviour ! of the code. These instructions should not be needed. ! DO imode=1,3*nat-1 DO jmode = imode+1, 3*nat IF ((num_rap_mode(imode) /= num_rap_mode(jmode)).AND. & (ABS(eigen(imode) - eigen(jmode))/ & (ABS(eigen(imode)) + ABS (eigen (jmode) )) < 1.d-4) ) THEN WRITE(stdout,'("Eigenvectors exchange needed",2i5)') imode, & jmode eig(1)=eigen(jmode) phi(:,1)=u(:,jmode) num_rap_aux(1)=num_rap_mode(jmode) eigen(jmode)=eigen(imode+1) u(:,jmode)=u(:,imode+1) num_rap_mode(jmode)=num_rap_mode(imode+1) eigen(imode+1)=eig(1) u(:,imode+1)=phi(:,1) num_rap_mode(imode+1)=num_rap_aux(1) ENDIF ENDDO ENDDO ENDIF ! ! Here we count the irreducible representations and their dimensions do imode = 1, 3 * nat ! initialization npert (imode) = 0 enddo nirr = 1 npert (1) = 1 do imode = 2, 3 * nat if (abs (eigen (imode) - eigen (imode-1) ) / (abs (eigen (imode) ) & + abs (eigen (imode-1) ) ) .lt.1.d-4) then npert (nirr) = npert (nirr) + 1 else nirr = nirr + 1 npert (nirr) = 1 endif enddo IF (search_sym) THEN ! ! Here we set the name of the representation for each mode ! name_rap_mode=' ' DO imode = 1, 3*nat IF (num_rap_mode(imode) > 0 ) & name_rap_mode(imode)=name_rap(num_rap_mode(imode)) ENDDO ENDIF ! Note: the following lines are for testing purposes ! ! nirr = 1 ! npert(1)=1 ! do na=1,3*nat/2 ! u(na,1)=(0.d0,0.d0) ! u(na+3*nat/2,1)=(0.d0,0.d0) ! enddo ! u(1,1)=(-1.d0,0.d0) ! WRITE( stdout,'(" Setting mode for testing ")') ! do na=1,3*nat ! WRITE( stdout,*) u(na,1) ! enddo ! nsymq=1 ! minus_q=.false. ! ! parallel stuff: first node broadcasts everything to all nodes ! 400 continue call mp_bcast (gi, ionode_id, intra_image_comm) call mp_bcast (gimq, ionode_id, intra_image_comm) call mp_bcast (u, ionode_id, intra_image_comm) call mp_bcast (nsymq, ionode_id, intra_image_comm) call mp_bcast (npert, ionode_id, intra_image_comm) call mp_bcast (nirr, ionode_id, intra_image_comm) call mp_bcast (irotmq, ionode_id, intra_image_comm) call mp_bcast (minus_q, ionode_id, intra_image_comm) call mp_bcast (num_rap_mode, ionode_id, intra_image_comm) call mp_bcast (name_rap_mode, ionode_id, intra_image_comm) return end subroutine set_irr_new PHonon/PH/addnlcc.f900000644000175000017500000000742212341332530012557 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine addnlcc (imode0, drhoscf, npe) ! ! This routine adds a contribution to the dynamical matrix due ! to the NLCC ! USE kinds, only : DP USE ions_base, ONLY : nat use funct, only : dft_is_gradient USE cell_base, ONLY : omega, alat use scf, only : rho, rho_core USE gvect, ONLY : g, ngm, nl USE fft_base, ONLY : dfftp USE noncollin_module, ONLY : nspin_lsda, nspin_gga, nspin_mag USE dynmat, ONLY : dyn, dyn_rec USE modes, ONLY : nirr, npert USE gc_ph, ONLY: grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE eqv, ONLY : dmuxc USE nlcc_ph, ONLY : nlcc_any USE qpoint, ONLY : xq USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none integer :: imode0, npe ! input: the starting mode ! input: the number of perturbations ! input: the change of density due to perturbation complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe) integer :: nrtot, ipert, jpert, is, is1, irr, ir, mode, mode1 ! the total number of points ! counter on perturbations ! counter on spin ! counter on representations ! counter on real space points ! counter on modes complex(DP) :: dyn1 (3 * nat, 3 * nat) ! auxiliary dynamical matrix complex(DP), allocatable :: drhoc (:), dvaux (:,:) ! the change of the core ! the change of the potential real(DP) :: fac ! auxiliary factor complex(DP), external :: zdotc ! the scalar product function if (.not.nlcc_any) return allocate (drhoc( dfftp%nnr)) allocate (dvaux( dfftp%nnr, nspin_mag)) dyn1 (:,:) = (0.d0, 0.d0) ! ! compute the exchange and correlation potential for this mode ! nrtot = dfftp%nr1 * dfftp%nr2 * dfftp%nr3 fac = 1.d0 / DBLE (nspin_lsda) ! ! add core charge to the density ! DO is=1,nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) + fac * rho_core(:) ENDDO ! ! Compute the change of xc potential due to the perturbation ! do ipert = 1, npe mode = imode0 + ipert dvaux (:,:) = (0.d0, 0.d0) call addcore (mode, drhoc) do is = 1, nspin_lsda call daxpy (2 * dfftp%nnr, fac, drhoc, 1, drhoscf (1, is, ipert), 1) enddo do is = 1, nspin_lsda do is1 = 1, nspin_mag do ir = 1, dfftp%nnr dvaux (ir, is) = dvaux (ir, is) + dmuxc (ir, is, is1) * & drhoscf ( ir, is1, ipert) enddo enddo enddo ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! if ( dft_is_gradient() ) & call dgradcorr (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & drhoscf (1, 1, ipert), dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat,& dvaux) do is = 1, nspin_lsda call daxpy (2 * dfftp%nnr, - fac, drhoc, 1, drhoscf (1, is, ipert), 1) enddo mode1 = 0 do irr = 1, nirr do jpert = 1, npert (irr) mode1 = mode1 + 1 call addcore (mode1, drhoc) do is = 1, nspin_lsda dyn1 (mode, mode1) = dyn1 (mode, mode1) + & zdotc (dfftp%nnr, dvaux (1, is), 1, drhoc, 1) * & omega * fac / DBLE (nrtot) enddo enddo enddo enddo DO is=1,nspin_lsda rho%of_r(:,is) = rho%of_r(:,is) - fac * rho_core(:) ENDDO ! ! collect contributions from all r/G points. ! call mp_sum ( dyn1, intra_bgrp_comm ) dyn (:,:) = dyn(:,:) + dyn1(:,:) dyn_rec(:,:)=dyn_rec(:,:)+dyn1(:,:) deallocate (dvaux) deallocate (drhoc) return end subroutine addnlcc PHonon/PH/obsolete.f900000644000175000017500000021105212341332530012777 0ustar mbamba! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! This file contains a series of obsolete routines that are here ! for compatibility. ! ! !----------------------------------------------------------------------- subroutine smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, & minus_q, gi, gimq) !----------------------------------------------------------------------- ! ! This routine selects, among the symmetry matrices of the point group ! of a crystal, the symmetry operations which leave q unchanged. ! Furthermore it checks if one of the matrices send q <-> -q+G. In ! this case minus_q is set true. ! ! Revised 2 Sept. 1995 by Andrea Dal Corso ! Modified 22 April 1997 by SdG: minus_q is sought also among sym.op. ! such that Sq=q+G (i.e. the case q=-q+G is dealt with). ! ! ! The dummy variables ! USE kinds, only : DP implicit none real(DP), parameter :: accep=1.e-5_dp real(DP) :: bg (3, 3), at (3, 3), xq (3), gi (3, 48), gimq (3) ! input: the reciprocal lattice vectors ! input: the direct lattice vectors ! input: the q point of the crystal ! output: the G associated to a symmetry:[S(irotq)*q - q] ! output: the G associated to: [S(irotmq)*q + q] integer :: s (3, 3, 48), irgq (48), irotmq, nsymq, nsym ! input: the symmetry matrices ! output: the symmetry of the small group ! output: op. symmetry: s_irotmq(q)=-q+G ! output: dimension of the small group of q ! input: dimension of the point group logical :: minus_q ! input: .t. if sym.ops. such that Sq=-q+G are searched for ! output: .t. if such a symmetry has been found real(DP) :: wrk (3), aq (3), raq (3), zero (3) ! additional space to compute gi and gimq ! q vector in crystal basis ! the rotated of the q vector ! the zero vector integer :: isym, ipol, jpol ! counter on symmetry operations ! counter on polarizations ! counter on polarizations logical :: look_for_minus_q, eqvect ! .t. if sym.ops. such that Sq=-q+G are searched for ! logical function, check if two vectors are equal ! ! Set to zero some variables and transform xq to the crystal basis ! look_for_minus_q = minus_q ! minus_q = .false. zero = 0.d0 gi = 0.d0 gimq = 0.d0 aq = xq call cryst_to_cart (1, aq, at, - 1) ! ! test all symmetries to see if the operation S sends q in q+G ... ! nsymq = 0 do isym = 1, nsym raq = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq (ipol) = raq (ipol) + DBLE (s (ipol, jpol, isym) ) * & aq (jpol) enddo enddo if (eqvect (raq, aq, zero, accep) ) then nsymq = nsymq + 1 irgq (nsymq) = isym do ipol = 1, 3 wrk (ipol) = raq (ipol) - aq (ipol) enddo call cryst_to_cart (1, wrk, bg, 1) gi (:, nsymq) = wrk (:) ! ! ... and in -q+G ! if (look_for_minus_q.and..not.minus_q) then raq (:) = - raq(:) if (eqvect (raq, aq, zero, accep) ) then minus_q = .true. irotmq = isym do ipol = 1, 3 wrk (ipol) = - raq (ipol) + aq (ipol) enddo call cryst_to_cart (1, wrk, bg, 1) gimq (:) = wrk (:) endif endif endif enddo ! ! if xq=(0,0,0) minus_q always apply with the identity operation ! if (xq (1) == 0.d0 .and. xq (2) == 0.d0 .and. xq (3) == 0.d0) then minus_q = .true. irotmq = 1 gimq = 0.d0 endif ! return end subroutine smallgq ! ! Copyright (C) 2001-2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr (nat, at, bg, xq, s, sr, tau, ntyp, ityp, ftau, invs, nsym, & rtau, irt, irgq, nsymq, minus_q, irotmq, u, npert, & nirr, gi, gimq, iverbosity, u_from_file, eigen, search_sym,& nspin_mag, t_rev, amass, num_rap_mode, name_rap_mode) !--------------------------------------------------------------------- ! ! This subroutine computes a basis for all the irreducible ! representations of the small group of q, which are contained ! in the representation which has as basis the displacement vectors. ! This is achieved by building a random hermitean matrix, ! symmetrizing it and diagonalizing the result. The eigenvectors ! give a basis for the irreducible representations of the ! small group of q. ! ! Furthermore it computes: ! 1) the small group of q ! 2) the possible G vectors associated to every symmetry operation ! 3) the matrices which represent the small group of q on the ! pattern basis. ! ! Original routine was from C. Bungaro. ! Revised Oct. 1995 by Andrea Dal Corso. ! April 1997: parallel stuff added (SdG) ! USE io_global, ONLY : stdout USE kinds, only : DP USE constants, ONLY: tpi USE random_numbers, ONLY : randy USE rap_point_group, ONLY : name_rap #ifdef __MPI use mp, only: mp_bcast use io_global, only : ionode_id use mp_global, only : intra_image_comm #endif implicit none ! ! first the dummy variables ! integer :: nat, ntyp, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, & ftau(3,48), nspin_mag, t_rev(48), ityp(nat), num_rap_mode(3*nat) ! input: the number of atoms ! input: the number of types of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each representation ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representation ! input: the fractionary translations ! input: the number of spin components ! input: the time reversal symmetry ! input: the type of each atom ! output: the number of the representation of each mode real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3), sr(3,3,48), tau(3,nat), amass(ntyp) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] ! input: symmetry matrices in cartesian coordinates ! input: the atomic positions ! input: the mass of each atom (in amu) complex(DP) :: u(3*nat, 3*nat) ! output: the pattern vectors logical :: minus_q, u_from_file, search_sym ! output: if true one symmetry send q - ! input: if true the displacement patterns are not calculated here ! output: if true the symmetry of each mode has been calculated character(len=15) :: name_rap_mode( 3 * nat ) ! output: the name of the representation for each group of modes ! ! here the local variables ! integer :: na, nb, imode, jmode, ipert, jpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna, isym ! counters and auxiliary variables integer :: info, mode_per_rap(12), count_rap(12), rap, init, pos, irap, & num_rap_aux( 3 * nat ) real(DP) :: eigen (3 * nat), modul, arg, eig(3*nat) ! the eigenvalues of dynamical matrix ! the modulus of the mode ! the argument of the phase complex(DP) :: wdyn (3, 3, nat, nat), phi (3 * nat, 3 * nat), & wrk_u (3, nat), wrk_ru (3, nat), fase ! the dynamical matrix ! the dynamical matrix with two indices ! pattern ! rotated pattern ! the phase factor logical :: lgamma, magnetic_sym ! if true gamma point ! ! Allocate the necessary quantities ! lgamma = (xq(1) == 0.d0 .and. xq(2) == 0.d0 .and. xq(3) == 0.d0) ! ! find the small group of q ! call smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! are there non-symmorphic operations? ! note that in input search_sym should be initialized to=.true. IF ( ANY ( ftau(:,1:nsymq) /= 0 ) ) THEN DO isym=1,nsymq search_sym=( search_sym.and.(abs(gi(1,irgq(isym)))<1.d-8).and. & (abs(gi(2,irgq(isym)))<1.d-8).and. & (abs(gi(3,irgq(isym)))<1.d-8) ) END DO END IF num_rap_mode=-1 IF (search_sym) THEN magnetic_sym=(nspin_mag==4) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) ENDIF IF (.NOT. u_from_file) THEN ! ! then we generate a random hermitean matrix ! arg = randy(0) call random_matrix (irt,irgq,nsymq,minus_q,irotmq,nat,wdyn,lgamma) !call write_matrix('random matrix',wdyn,nat) ! ! symmetrize the random matrix with the little group of q ! call symdynph_gq (xq,wdyn,s,invs,rtau,irt,irgq,nsymq,nat,irotmq,minus_q) !call write_matrix('symmetrized matrix',wdyn,nat) ! ! Diagonalize the symmetrized random matrix. ! Transform the symmetrized matrix, currently in crystal coordinates, ! in cartesian coordinates. ! do na = 1, nat do nb = 1, nat call trntnsc( wdyn(1,1,na,nb), at, bg, 1 ) enddo enddo ! ! We copy the dynamical matrix in a bidimensional array ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 imode = ipol + 3 * (na - 1) do jpol = 1, 3 jmode = jpol + 3 * (nb - 1) phi (imode, jmode) = wdyn (ipol, jpol, na, nb) enddo enddo enddo enddo ! ! Diagonalize ! call cdiagh (3 * nat, phi, 3 * nat, eigen, u) ! ! We adjust the phase of each mode in such a way that the first ! non zero element is real ! do imode = 1, 3 * nat do na = 1, 3 * nat modul = abs (u(na, imode) ) if (modul.gt.1d-9) then fase = u (na, imode) / modul goto 110 endif enddo call errore ('set_irr', 'one mode is zero', imode) 110 do na = 1, 3 * nat u (na, imode) = - u (na, imode) * CONJG(fase) enddo enddo ! ! We have here a test which writes eigenvectors and eigenvalues ! if (iverbosity.eq.1) then do imode=1,3*nat WRITE( stdout, '(2x,"autoval = ", e10.4)') eigen(imode) WRITE( stdout, '(2x,"Real(aut_vet)= ( ",6f10.5,")")') & ( DBLE(u(na,imode)), na=1,3*nat ) WRITE( stdout, '(2x,"Imm(aut_vet)= ( ",6f10.5,")")') & ( AIMAG(u(na,imode)), na=1,3*nat ) end do end if IF (search_sym) THEN CALL find_mode_sym (u, eigen, at, bg, tau, nat, nsymq, & sr, irt, xq, rtau, amass, ntyp, ityp, 0, lgamma, & .FALSE., nspin_mag, name_rap_mode, num_rap_mode ) ! ! Order the modes so that we first make all those that belong to the first ! representation, then the second ect. ! ! ! First count, for each irreducible representation, how many modes ! belong to that representation ! mode_per_rap=0 DO imode=1,3*nat mode_per_rap(num_rap_mode(imode))=mode_per_rap(num_rap_mode(imode))+1 ENDDO ! ! The position of each mode on the list is the following: ! The positions from 1 to nrap(1) contain the modes that transform according ! to the first representation. From nrap(1)+1 to nrap(1)+nrap(2) the ! mode that transform according to the second ecc. ! count_rap=1 DO imode=1,3*nat rap=num_rap_mode(imode) IF (rap>12) call errore('set_irr',& 'problem with the representation',1) init=0 DO irap=1,rap-1 init=init+mode_per_rap(irap) ENDDO pos=init+count_rap(rap) eig(pos)=eigen(imode) phi(:,pos)=u(:,imode) num_rap_aux(pos)=num_rap_mode(imode) count_rap(rap)=count_rap(rap)+1 ENDDO eigen=eig u=phi num_rap_mode=num_rap_aux ! Modes with accidentally degenerate eigenvalues, or with eigenvalues ! degenerate due to time reversal must be calculated together even if ! they belong to different irreducible representations. ! DO imode=1,3*nat-1 DO jmode = imode+1, 3*nat IF ((num_rap_mode(imode) /= num_rap_mode(jmode)).AND. & (ABS(eigen(imode) - eigen(jmode))/ & (ABS(eigen(imode)) + ABS (eigen (jmode) )) < 1.d-4) ) THEN eig(1)=eigen(jmode) phi(:,1)=u(:,jmode) num_rap_aux(1)=num_rap_mode(jmode) eigen(jmode)=eigen(imode+1) u(:,jmode)=u(:,imode+1) num_rap_mode(jmode)=num_rap_mode(imode+1) eigen(imode+1)=eig(1) u(:,imode+1)=phi(:,1) num_rap_mode(imode+1)=num_rap_aux(1) ENDIF ENDDO ENDDO ENDIF ! ! Here we count the irreducible representations and their dimensions do imode = 1, 3 * nat ! initialization npert (imode) = 0 enddo nirr = 1 npert (1) = 1 do imode = 2, 3 * nat if (abs (eigen (imode) - eigen (imode-1) ) / (abs (eigen (imode) ) & + abs (eigen (imode-1) ) ) .lt.1.d-4) then npert (nirr) = npert (nirr) + 1 else nirr = nirr + 1 npert (nirr) = 1 endif enddo IF (search_sym) THEN imode=1 DO irr=1,nirr name_rap_mode(irr)=name_rap(num_rap_mode(imode)) imode=imode+npert(irr) ENDDO ENDIF endif ! Note: the following lines are for testing purposes ! ! nirr = 1 ! npert(1)=1 ! do na=1,3*nat/2 ! u(na,1)=(0.d0,0.d0) ! u(na+3*nat/2,1)=(0.d0,0.d0) ! enddo ! u(1,1)=(-1.d0,0.d0) ! WRITE( stdout,'(" Setting mode for testing ")') ! do na=1,3*nat ! WRITE( stdout,*) u(na,1) ! enddo ! nsymq=1 ! minus_q=.false. #ifdef __MPI ! ! parallel stuff: first node broadcasts everything to all nodes ! 400 continue call mp_bcast (gi, ionode_id, intra_image_comm) call mp_bcast (gimq, ionode_id, intra_image_comm) call mp_bcast (u, ionode_id, intra_image_comm) call mp_bcast (nsymq, ionode_id, intra_image_comm) call mp_bcast (npert, ionode_id, intra_image_comm) call mp_bcast (nirr, ionode_id, intra_image_comm) call mp_bcast (irotmq, ionode_id, intra_image_comm) call mp_bcast (irgq, ionode_id, intra_image_comm) call mp_bcast (minus_q, ionode_id, intra_image_comm) call mp_bcast (num_rap_mode, ionode_id, intra_image_comm) call mp_bcast (name_rap_mode, ionode_id, intra_image_comm) #endif return end subroutine set_irr ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_irr_nosym (nat, at, bg, xq, s, invs, nsym, rtau, & irt, irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity) !--------------------------------------------------------------------- ! ! This routine substitute set_irr when there are no symmetries. ! The irreducible representations are all one dimensional and ! we set them to the displacement of a single atom in one direction ! USE kinds, only : DP implicit none ! ! first the dummy variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, npert (3 * nat), irgq (48), nsymq, irotmq, nirr, npertx ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] complex(DP) :: u(3*nat, 3*nat), t(npertx, npertx, 48, 3*nat),& tmq (npertx, npertx, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q -> -q+G integer :: imode ! counter on modes ! ! set the information on the symmetry group ! call smallgq (xq,at,bg,s,nsym,irgq,nsymq,irotmq,minus_q,gi,gimq) ! ! set the modes ! u (:,:) = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo nirr = 3 * nat do imode = 1, 3 * nat npert (imode) = 1 enddo ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:, :, :, :) = (0.d0, 0.d0) do imode = 1, 3 * nat t (1, 1, 1, imode) = (1.d0, 0.d0) enddo tmq (:, :, :) = (0.d0, 0.d0) if (minus_q) then tmq (1, 1, :) = (1.d0, 0.d0) end if return end subroutine set_irr_nosym ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr_mode (nat, at, bg, xq, s, invs, nsym, rtau, & irt, irgq, nsymq, minus_q, irotmq, t, tmq, npertx, u, & npert, nirr, gi, gimq, iverbosity, modenum) !--------------------------------------------------------------------- ! ! This routine computes the symmetry matrix of the mode defined ! by modenum. It sets also the modes u for all the other ! representation ! ! ! USE kinds, only : DP USE constants, ONLY: tpi implicit none ! ! first the dummy variables ! integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & iverbosity, modenum, npert (3 * nat), irgq (48), nsymq, irotmq, & nirr, npertx ! input: the number of atoms ! input: the number of symmetries ! input: the symmetry matrices ! input: the inverse of each matrix ! input: the rotated of each atom ! input: write control ! input: the mode to be done ! output: the dimension of each represe ! output: the small group of q ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3), & gi (3, 48), gimq (3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] complex(DP) :: u(3*nat, 3*nat), t(npertx, npertx, 48, 3*nat),& tmq (npertx, npertx, 3 * nat) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q -> -q+G ! ! here the local variables ! integer :: na, imode, jmode, ipert, jpert, nsymtot, imode0, irr, & ipol, jpol, isymq, irot, sna ! counters and auxilary variables real(DP) :: modul, arg ! the modulus of the mode ! the argument of the phase complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase ! one pattern ! the rotated of one pattern ! the phase factor logical :: lgamma ! if true gamma point ! ! Allocate the necessary quantities ! lgamma = (xq (1) == 0.d0 .and. xq (2) == 0.d0 .and. xq (3) == 0.d0) ! ! find the small group of q ! call smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, minus_q, gi, gimq) ! ! set the modes to be done ! u (:, :) = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo ! ! Here we count the irreducible representations and their dimensions ! nirr = 3 * nat ! initialization npert (:) = 1 ! ! And we compute the matrices which represent the symmetry transformat ! in the basis of the displacements ! t(:, :, :, :) = (0.d0, 0.d0) tmq (:, :, :) = (0.d0, 0.d0) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = irgq (isymq) else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq == nsymtot .and. minus_q) then fase = CMPLX(cos (arg), sin (arg) ,kind=DP) else fase = CMPLX(cos (arg), - sin (arg) ,kind=DP) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + fase * & s (jpol, ipol, irot) * wrk_u (jpol, na) enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq == nsymtot .and. minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + & CONJG(u (jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG(u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo ! WRITE( stdout,*) 'nsymq',nsymq ! do isymq=1,nsymq ! irot=irgq(isymq) ! WRITE( stdout,'("t(1,1,irot,modenum)",i5,2f10.5)') ! + irot,t(1,1,irot,modenum) ! enddo return end subroutine set_irr_mode ! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr_sym (nat, at, bg, xq, s, rtau, irt, & irgq, nsymq, minus_q, irotmq, t, tmq, u, npert, nirr, npertx ) !--------------------------------------------------------------------- ! ! This subroutine computes: ! 1) the matrices which represent the small group of q on the ! pattern basis. ! USE kinds, ONLY : DP USE constants, ONLY: tpi USE mp, ONLY: mp_bcast USE mp_global, ONLY : intra_image_comm USE io_global, ONLY : ionode_id implicit none ! ! first the dummy variables ! integer, intent(in) :: nat, s (3, 3, 48), irt (48, nat), npert (3 * nat), & irgq (48), nsymq, irotmq, nirr, npertx ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the dimension of each represe ! input: the small group of q ! input: the order of the small group ! input: the symmetry sending q -> -q+ ! input: the number of irr. representa real(DP), intent(in) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the q point ! input: the R associated to each tau ! input: the direct lattice vectors ! input: the reciprocal lattice vectors complex(DP), intent(in) :: u(3*nat, 3*nat) ! input: the pattern vectors complex(DP), intent(out) :: t(npertx, npertx, 48, 3*nat), tmq (npertx, npertx, 3*nat) ! output: the symmetry matrices ! output: the matrice sending q -> -q+G logical :: minus_q ! output: if true one symmetry send q - ! ! here the local variables ! integer :: na, imode, jmode, ipert, jpert, kpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna ! counters and auxiliary variables real(DP) :: arg ! the argument of the phase complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase, wrk ! pattern ! rotated pattern ! the phase factor ! ! We compute the matrices which represent the symmetry transformation ! in the basis of the displacements ! t(:,:,:,:) = (0.d0, 0.d0) tmq(:,:,:) = (0.d0, 0.d0) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = irgq (isymq) else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq.eq.nsymtot.and.minus_q) then fase = CMPLX (cos (arg), sin (arg) ) else fase = CMPLX (cos (arg), - sin (arg) ) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq.eq.nsymtot.and.minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( & jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG(u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) ! ! If the representations are irreducible, the rotations should be unitary matrices ! if this is not the case, the way the representations have been chosen has failed ! for some reasons (check set_irr.f90) ! do ipert = 1, npert (irr) do jpert = 1, npert (irr) wrk = cmplx(0.d0,0.d0) do kpert = 1, npert (irr) wrk = wrk + t (ipert,kpert,irot,irr) * conjg( t(jpert,kpert,irot,irr)) enddo if (jpert.ne.ipert .and. abs(wrk).gt. 1.d-6 ) & call errore('set_irr_sym','wrong representation',100*irr+10*jpert+ipert) if (jpert.eq.ipert .and. abs(wrk-1.d0).gt. 1.d-6 ) & call errore('set_irr_sym','wrong representation',100*irr+10*jpert+ipert) enddo enddo enddo enddo #ifdef __MPI ! ! parallel stuff: first node broadcasts everything to all nodes ! call mp_bcast (t, ionode_id, intra_image_comm) call mp_bcast (tmq, ionode_id, intra_image_comm) #endif return end subroutine set_irr_sym ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmat0 !----------------------------------------------------------------------- ! ! This routine computes the part of the dynamical matrix which ! does not depend upon the change of the Bloch wavefunctions. ! It is a driver which calls the routines dynmat_## and d2ionq ! for computing respectively the electronic part and ! the ionic part ! ! ! USE ions_base, ONLY : nat,ntyp => nsp, ityp, zv, tau USE cell_base, ONLY: alat, omega, at, bg USE gvect, ONLY: g, gg, ngm, gcutm USE symm_base, ONLY: irt, s, invs USE control_flags, ONLY : modenum USE kinds, ONLY : DP USE ph_restart, ONLY : ph_writefile USE control_ph, ONLY : rec_code_read, current_iq USE qpoint, ONLY : xq USE modes, ONLY : u, minus_q, irotmq, irgq, rtau, nsymq, nmodes USE partial, ONLY : done_irr, comp_irr USE dynmat, ONLY : dyn, dyn00, dyn_rec implicit none integer :: nu_i, nu_j, na_icart, nb_jcart, ierr ! counters complex(DP) :: wrk, dynwrk (3 * nat, 3 * nat) ! auxiliary space IF ( .NOT.comp_irr(0) .or. done_irr(0) ) RETURN IF (rec_code_read > -30 ) RETURN call start_clock ('dynmat0') call zcopy (9 * nat * nat, dyn00, 1, dyn, 1) ! ! first electronic contribution arising from the term ! call dynmat_us() ! ! Here the ionic contribution ! call d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, & gg, ngm, gcutm, nmodes, u, dyn) ! ! Add non-linear core-correction (NLCC) contribution (if any) ! call dynmatcc() ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q and of ! mode. This is done here, because this part of the dynmical matrix is ! saved with recover and in the other runs the symmetry group might change ! if (modenum .ne. 0) then call symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, bg, & nsymq, nat, irotmq, minus_q) ! ! rotate again in the pattern basis ! call zcopy (9 * nat * nat, dyn, 1, dynwrk, 1) do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat wrk = (0.d0, 0.d0) do nb_jcart = 1, 3 * nat do na_icart = 1, 3 * nat wrk = wrk + CONJG(u (na_icart, nu_i) ) * & dynwrk (na_icart, nb_jcart) * & u (nb_jcart, nu_j) enddo enddo dyn (nu_i, nu_j) = wrk enddo enddo endif ! call tra_write_matrix('dynmat0 dyn',dyn,u,nat) dyn_rec(:,:)=dyn(:,:) done_irr(0) = .TRUE. CALL ph_writefile('data_dyn',current_iq,0,ierr) call stop_clock ('dynmat0') return end subroutine dynmat0 ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, & bg, nsymq, nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine symmetrize the dynamical matrix written in the basis ! of the modes ! ! USE kinds, only : DP implicit none integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the symmetry q -> -q+G real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors logical :: minus_q ! input: if true symmetry sends q-> complex(DP) :: dyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat) ! inp/out: matrix to symmetrize ! input: the patterns integer :: i, j, icart, jcart, na, nb, mu, nu ! counter on modes ! counter on modes ! counter on cartesian coordinates ! counter on cartesian coordinates ! counter on atoms ! counter on atoms ! counter on modes ! counter on modes complex(DP) :: work, phi (3, 3, nat, nat) ! auxiliary variable ! the dynamical matrix ! ! First we transform in the cartesian coordinates ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) do mu = 1, 3 * nat do nu = 1, 3 * nat work = work + u (i, mu) * dyn (mu, nu) * CONJG(u (j, nu) ) enddo enddo phi (icart, jcart, na, nb) = work enddo enddo ! ! Then we transform to the crystal axis ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo ! ! And we symmetrize in this basis ! call symdynph_gq (xq, phi, s, invs, rtau, irt, irgq, nsymq, nat, & irotmq, minus_q) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3 ! do i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) do j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) dyn (i, j) = phi (icart, jcart, na, nb) enddo enddo return end subroutine symdyn_munu ! ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdynph_gq (xq, phi, s, invs, rtau, irt, irgq, nsymq, & nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine receives as input an unsymmetrized dynamical ! matrix expressed on the crystal axes and imposes the symmetry ! of the small group of q. Furthermore it imposes also the symmetry ! q -> -q+G if present. ! ! USE kinds, only : DP USE constants, ONLY: tpi implicit none ! ! The dummy variables ! integer :: nat, s (3, 3, 48), irt (48, nat), irgq (48), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each vector ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the rotation sending q -> real(DP) :: xq (3), rtau (3, 48, nat) ! input: the q point ! input: the R associated at each t logical :: minus_q ! input: true if a symmetry q->-q+G complex(DP) :: phi (3, 3, nat, nat) ! inp/out: the matrix to symmetrize ! ! local variables ! integer :: isymq, sna, snb, irot, na, nb, ipol, jpol, lpol, kpol, & iflb (nat, nat) ! counters, indices, work space real(DP) :: arg ! the argument of the phase complex(DP) :: phip (3, 3, nat, nat), work (3, 3), fase, faseq (48) ! work space, phase factors ! ! We start by imposing hermiticity ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, na, nb) = 0.5d0 * (phi (ipol, jpol, na, nb) & + CONJG(phi (jpol, ipol, nb, na) ) ) phi (jpol, ipol, nb, na) = CONJG(phi (ipol, jpol, na, nb) ) enddo enddo enddo enddo ! ! If no other symmetry is present we quit here ! if ( (nsymq == 1) .and. (.not.minus_q) ) return ! ! Then we impose the symmetry q -> -q+G if present ! if (minus_q) then do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 work(:,:) = (0.d0, 0.d0) sna = irt (irotmq, na) snb = irt (irotmq, nb) arg = 0.d0 do kpol = 1, 3 arg = arg + (xq (kpol) * (rtau (kpol, irotmq, na) - & rtau (kpol, irotmq, nb) ) ) enddo arg = arg * tpi fase = CMPLX(cos (arg), sin (arg) ,kind=DP) do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irotmq) * s (jpol, lpol, irotmq) & * phi (kpol, lpol, sna, snb) * fase enddo enddo phip (ipol, jpol, na, nb) = (phi (ipol, jpol, na, nb) + & CONJG( work (ipol, jpol) ) ) * 0.5d0 enddo enddo enddo enddo phi = phip endif ! ! Here we symmetrize with respect to the small group of q ! if (nsymq == 1) return iflb (:, :) = 0 do na = 1, nat do nb = 1, nat if (iflb (na, nb) == 0) then work(:,:) = (0.d0, 0.d0) do isymq = 1, nsymq irot = irgq (isymq) sna = irt (irot, na) snb = irt (irot, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - & rtau (ipol, irot, nb) ) ) enddo arg = arg * tpi faseq (isymq) = CMPLX(cos (arg), sin (arg) ,kind=DP) do ipol = 1, 3 do jpol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irot) * s (jpol, lpol, irot) & * phi (kpol, lpol, sna, snb) * faseq (isymq) enddo enddo enddo enddo enddo do isymq = 1, nsymq irot = irgq (isymq) sna = irt (irot, na) snb = irt (irot, nb) do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, sna, snb) = (0.d0, 0.d0) do kpol = 1, 3 do lpol = 1, 3 phi (ipol, jpol, sna, snb) = phi (ipol, jpol, sna, snb) & + s (ipol, kpol, invs (irot) ) * s (jpol, lpol, invs (irot) ) & * work (kpol, lpol) * CONJG(faseq (isymq) ) enddo enddo enddo enddo iflb (sna, snb) = 1 enddo endif enddo enddo phi (:, :, :, :) = phi (:, :, :, :) / DBLE(nsymq) return end subroutine symdynph_gq ! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmatrix(iq_) !----------------------------------------------------------------------- ! ! This routine is a driver which computes the symmetrized dynamical ! matrix at q (and in the star of q) and diagonalizes it. ! It writes the result on a iudyn file and writes the eigenvalues on ! output. ! ! USE kinds, ONLY : DP USE constants, ONLY : FPI, BOHR_RADIUS_ANGS USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, atm, amass, zv USE io_global, ONLY : stdout USE control_flags, ONLY : modenum USE cell_base, ONLY : at, bg, celldm, ibrav, omega USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs USE run_info, ONLY : title USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : u, nmodes, minus_q, irotmq, nsymq, irgq, & rtau, npert, nirr, name_rap_mode, num_rap_mode USE gamma_gamma, ONLY : nasr, asr, equiv_atoms, has_equivalent, & n_diff_sites USE efield_mod, ONLY : epsilon, zstareu, zstarue0, zstarue USE control_ph, ONLY : epsil, zue, lgamma, lgamma_gamma, search_sym, ldisp, & start_irr, last_irr, done_zue, where_rec, & rec_code, ldiag, done_epsil, done_zeu, xmldyn, & current_iq USE ph_restart, ONLY : ph_writefile USE partial, ONLY : all_comp, comp_irr, done_irr, nat_todo_input USE units_ph, ONLY : iudyn USE noncollin_module, ONLY : m_loc, nspin_mag USE output, ONLY : fildyn, fildrho, fildvscf USE io_dyn_mat, ONLY : write_dyn_mat_header USE ramanm, ONLY : lraman, ramtns USE dfile_star, ONLY : write_dfile_star, drho_star, dvscf_star !write_dfile_mq USE units_ph, ONLY : iudrho, iudvscf implicit none INTEGER, INTENT(IN) :: iq_ ! local variables ! integer :: nq, isq (48), imq, na, nt, imode0, jmode0, irr, jrr, & ipert, jpert, mu, nu, i, j, nqq, ierr ! nq : degeneracy of the star of q ! isq: index of q in the star of a given sym.op. ! imq: index of -q in the star of q (0 if not present) real(DP) :: sxq (3, 48), work(3) ! list of vectors in the star of q real(DP), allocatable :: zstar(:,:,:) integer :: icart, jcart logical :: ldiag_loc, opnd ! call start_clock('dynmatrix') ldiag_loc=ldiag.OR.(nat_todo_input > 0).OR.all_comp ! ! set all noncomputed elements to zero ! if (.not.lgamma_gamma) then imode0 = 0 do irr = 1, nirr jmode0 = 0 do jrr = 1, nirr if (.NOT.done_irr (irr) .and..NOT.done_irr (jrr) ) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CMPLX(0.d0, 0.d0,kind=DP) enddo enddo elseif (.NOT.done_irr (irr) .and.done_irr (jrr) ) then do ipert = 1, npert (irr) mu = imode0 + ipert do jpert = 1, npert (jrr) nu = jmode0 + jpert dyn (mu, nu) = CONJG(dyn (nu, mu) ) enddo enddo endif jmode0 = jmode0 + npert (jrr) enddo imode0 = imode0 + npert (irr) enddo else do irr = 1, nirr if (.NOT.comp_irr(irr)) then do nu=1,3*nat dyn(irr,nu)=(0.d0,0.d0) enddo endif enddo endif ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q ! IF (lgamma_gamma) THEN CALL generate_dynamical_matrix (nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, dyn) IF (asr) CALL set_asr_c(nat,nasr,dyn) ELSE CALL symdyn_munu (dyn, u, xq, s, invs, rtau, irt, irgq, at, bg, & nsymq, nat, irotmq, minus_q) ENDIF ! ! if only one mode is computed write the dynamical matrix and stop ! if (modenum .ne. 0) then WRITE( stdout, '(/,5x,"Dynamical matrix:")') do nu = 1, 3 * nat WRITE( stdout, '(5x,2i5,2f10.6)') modenum, nu, dyn (modenum, nu) enddo call stop_ph (.true.) endif IF ( .NOT. ldiag_loc ) THEN DO irr=0,nirr IF (.NOT.done_irr(irr)) THEN IF (.not.ldisp) THEN WRITE(stdout, '(/,5x,"Stopping because representation", & & i5, " is not done")') irr CALL close_phq(.TRUE.) CALL stop_ph(.TRUE.) ELSE WRITE(stdout, '(/5x,"Not diagonalizing because representation", & & i5, " is not done")') irr END IF RETURN ENDIF ENDDO ldiag_loc=.TRUE. ENDIF ! ! Generates the star of q ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! ! write on file information on the system ! IF (xmldyn) THEN nqq=nq IF (imq==0) nqq=2*nq IF (lgamma.AND.done_epsil.AND.done_zeu) THEN CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & nqq, epsilon, zstareu, lraman, ramtns) ELSE CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq) ENDIF ELSE CALL write_old_dyn_mat_head(iudyn) ENDIF ! ! Rotates and writes on iudyn the dynamical matrices of the star of q ! call q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn) ! Rotates and write drho_q* (to be improved) IF(drho_star%open) THEN INQUIRE (UNIT = iudrho, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudrho, STATUS='keep') CALL write_dfile_star(drho_star, fildrho, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), -1 ) ENDIF IF(dvscf_star%open) THEN INQUIRE (UNIT = iudvscf, OPENED = opnd) IF (opnd) CLOSE(UNIT = iudvscf, STATUS='keep') CALL write_dfile_star(dvscf_star, fildvscf, nsym, xq, u, nq, sxq, isq, & s, sr, invs, irt, ntyp, ityp,(imq==0), iq_ ) ENDIF ! ! Writes (if the case) results for quantities involving electric field ! if (epsil) call write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) IF (zue.AND..NOT.done_zue) THEN done_zue=.TRUE. IF (lgamma_gamma) THEN ALLOCATE(zstar(3,3,nat)) zstar(:,:,:) = 0.d0 DO jcart = 1, 3 DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) zstar(jcart, icart, na) = zstarue0 (mu, jcart) ENDDO DO na=1,nat work(:)=0.0_DP DO icart=1,3 work(icart)=zstar(jcart,1,na)*at(1,icart)+ & zstar(jcart,2,na)*at(2,icart)+ & zstar(jcart,3,na)*at(3,icart) ENDDO zstar(jcart,:,na)=work(:) ENDDO ENDDO CALL generate_effective_charges_c ( nat, nsym, s, invs, irt, at, bg, & n_diff_sites, equiv_atoms, has_equivalent, asr, nasr, zv, ityp, & ntyp, atm, zstar ) DO na=1,nat do icart=1,3 zstarue(:,na,icart)=zstar(:,icart,na) ENDDO ENDDO CALL summarize_zue() DEALLOCATE(zstar) ELSE CALL sym_and_write_zue ENDIF ELSEIF (lgamma) THEN IF (done_zue) CALL summarize_zue() ENDIF if (lraman) call write_ramtns (iudyn, ramtns) ! ! Diagonalizes the dynamical matrix at q ! IF (ldiag_loc) THEN call dyndia (xq, nmodes, nat, ntyp, ityp, amass, iudyn, dyn, w2) IF (search_sym) CALL find_mode_sym (dyn, w2, at, bg, tau, nat, nsymq, sr,& irt, xq, rtau, amass, ntyp, ityp, 1, lgamma, lgamma_gamma, & nspin_mag, name_rap_mode, num_rap_mode) END IF ! ! Here we save the dynamical matrix and the effective charges dP/du on ! the recover file. If a recover file with this very high recover code ! is found only the final result is rewritten on output. ! rec_code=30 where_rec='dynmatrix.' CALL ph_writefile('status_ph',current_iq,0,ierr) call stop_clock('dynmatrix') return end subroutine dynmatrix ! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine sgam_ph (at, bg, nsym, s, irt, tau, rtau, nat, sym) !----------------------------------------------------------------------- ! ! This routine computes the vector rtau which contains for each ! atom and each rotation the vector S\tau_a - \tau_b, where ! b is the rotated a atom, given by the array irt. These rtau are ! non zero only if fractional translations are present. ! USE kinds, ONLY : DP implicit none ! ! first the dummy variables ! integer, intent(in) :: nsym, s (3, 3, 48), nat, irt (48, nat) ! nsym: number of symmetries of the point group ! s: matrices of symmetry operations ! nat : number of atoms in the unit cell ! irt(n,m) = transformed of atom m for symmetry n real(DP), intent(in) :: at (3, 3), bg (3, 3), tau (3, nat) ! at: direct lattice vectors ! bg: reciprocal lattice vectors ! tau: coordinates of the atoms logical, intent(in) :: sym (nsym) ! sym(n)=.true. if operation n is a symmetry real(DP), intent(out):: rtau (3, 48, nat) ! rtau: the direct translations ! ! here the local variables ! integer :: na, nb, isym, ipol ! counters on: atoms, symmetry operations, polarization real(DP) , allocatable :: xau (:,:) real(DP) :: ft (3) ! allocate (xau(3,nat)) ! ! compute the atomic coordinates in crystal axis, xau ! do na = 1, nat do ipol = 1, 3 xau (ipol, na) = bg (1, ipol) * tau (1, na) + & bg (2, ipol) * tau (2, na) + & bg (3, ipol) * tau (3, na) enddo enddo ! ! for each symmetry operation, compute the atomic coordinates ! of the rotated atom, ft, and calculate rtau = Stau'-tau ! rtau(:,:,:) = 0.0_dp do isym = 1, nsym if (sym (isym) ) then do na = 1, nat nb = irt (isym, na) do ipol = 1, 3 ft (ipol) = s (1, ipol, isym) * xau (1, na) + & s (2, ipol, isym) * xau (2, na) + & s (3, ipol, isym) * xau (3, na) - xau (ipol, nb) enddo do ipol = 1, 3 rtau (ipol, isym, na) = at (ipol, 1) * ft (1) + & at (ipol, 2) * ft (2) + & at (ipol, 3) * ft (3) enddo enddo endif enddo ! ! deallocate workspace ! deallocate(xau) return end subroutine sgam_ph ! ! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine random_matrix (irt, irgq, nsymq, minus_q, irotmq, nat, & wdyn, lgamma) !---------------------------------------------------------------------- ! ! Create a random hermitian matrix with non zero elements similar to ! the dynamical matrix of the system ! ! USE kinds, only : DP USE random_numbers, ONLY : randy implicit none ! ! The dummy variables ! integer :: nat, irt (48, nat), irgq (48), nsymq, irotmq ! input: number of atoms ! input: index of the rotated atom ! input: the small group of q ! input: the order of the small group ! input: the rotation sending q -> -q complex(DP) :: wdyn (3, 3, nat, nat) ! output: random matrix logical :: lgamma, minus_q ! input: if true q=0 ! input: if true there is a symmetry ! ! The local variables ! integer :: na, nb, ipol, jpol, isymq, irot, ira, iramq ! counters ! ira: rotated atom ! iramq: rotated atom with the q->-q+G symmetry ! ! wdyn (:, :, :, :) = (0d0, 0d0) do na = 1, nat do ipol = 1, 3 wdyn (ipol, ipol, na, na) = CMPLX(2 * randy () - 1, 0.d0,kind=DP) do jpol = ipol + 1, 3 if (lgamma) then wdyn (ipol, jpol, na, na) = CMPLX(2 * randy () - 1, 0.d0,kind=DP) else wdyn (ipol, jpol, na, na) = & CMPLX(2 * randy () - 1, 2 * randy () - 1,kind=DP) endif wdyn (jpol, ipol, na, na) = CONJG(wdyn (ipol, jpol, na, na) ) enddo do nb = na + 1, nat do isymq = 1, nsymq irot = irgq (isymq) ira = irt (irot, na) if (minus_q) then iramq = irt (irotmq, na) else iramq = 0 endif if ( (nb == ira) .or. (nb == iramq) ) then do jpol = 1, 3 if (lgamma) then wdyn (ipol, jpol, na, nb) = CMPLX(2*randy () - 1, 0.d0,kind=DP) else wdyn (ipol, jpol, na, nb) = & CMPLX(2*randy () - 1, 2*randy () - 1,kind=DP) endif wdyn(jpol, ipol, nb, na) = CONJG(wdyn(ipol, jpol, na, nb)) enddo goto 10 endif enddo 10 continue enddo enddo enddo return end subroutine random_matrix ! ! Copyright (C) 2006-2011 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE find_mode_sym (u, w2, at, bg, tau, nat, nsym, sr, irt, xq, & rtau, amass, ntyp, ityp, flag, lri, lmolecule, nspin_mag, & name_rap_mode, num_rap_mode) ! ! This subroutine finds the irreducible representations which give ! the transformation properties of eigenvectors of the dynamical ! matrix. It does NOT work at zone border in non symmorphic space groups. ! if flag=1 the true displacements are given in input, otherwise the ! eigenvalues of the dynamical matrix are given. ! ! USE io_global, ONLY : stdout USE kinds, ONLY : DP USE constants, ONLY : amu_ry, RY_TO_CMM1 USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, & char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_is, ONLY : gname_is IMPLICIT NONE CHARACTER(15), INTENT(OUT) :: name_rap_mode( 3 * nat ) INTEGER, INTENT(OUT) :: num_rap_mode ( 3 * nat ) INTEGER, INTENT(IN) :: nspin_mag INTEGER, INTENT(IN) :: & nat, & nsym, & flag, & ntyp, & ityp(nat), & irt(48,nat) REAL(DP), INTENT(IN) :: & at(3,3), & bg(3,3), & xq(3), & tau(3,nat), & rtau(3,48,nat), & amass(ntyp), & w2(3*nat), & sr(3,3,48) COMPLEX(DP), INTENT(IN) :: & u(3*nat, 3*nat) ! The eigenvectors or the displacement pattern LOGICAL, INTENT(IN) :: lri ! if .true. print the Infrared/Raman flag LOGICAL, INTENT(IN) :: lmolecule ! if .true. these are eigenvalues of an ! isolated system REAL(DP), PARAMETER :: eps=1.d-5 INTEGER :: & ngroup, & ! number of different frequencies groups nmodes, & ! number of modes imode, imode1, igroup, dim_rap, nu_i, & irot, irap, iclass, mu, na, i INTEGER, ALLOCATABLE :: istart(:) COMPLEX(DP) :: times ! safe dimension ! in case of accidental degeneracy COMPLEX(DP), EXTERNAL :: zdotc REAL(DP), ALLOCATABLE :: w1(:) COMPLEX(DP), ALLOCATABLE :: rmode(:), trace(:,:), z(:,:) LOGICAL :: is_linear CHARACTER(3) :: cdum INTEGER :: counter, counter_s ! ! Divide the modes on the basis of the mode degeneracy. ! nmodes=3*nat ALLOCATE(istart(nmodes+1)) ALLOCATE(z(nmodes,nmodes)) ALLOCATE(w1(nmodes)) ALLOCATE(rmode(nmodes)) ALLOCATE(trace(48,nmodes)) IF (flag==1) THEN ! ! Find the eigenvalues of the dynmaical matrix ! Note that amass is in amu; amu_ry converts it to Ry au ! DO nu_i = 1, nmodes DO mu = 1, nmodes na = (mu - 1) / 3 + 1 z (mu, nu_i) = u (mu, nu_i) * SQRT (amu_ry*amass (ityp (na) ) ) END DO END DO ELSE z=u ENDIF DO imode=1,nmodes w1(imode)=SIGN(SQRT(ABS(w2(imode)))*RY_TO_CMM1,w2(imode)) ENDDO ngroup=1 istart(ngroup)=1 imode1=1 IF (lmolecule) THEN istart(ngroup)=7 imode1=6 IF(is_linear(nat,tau)) istart(ngroup)=6 ENDIF DO imode=imode1+1,nmodes IF (ABS(w1(imode)-w1(imode-1)) > 5.0d-2) THEN ngroup=ngroup+1 istart(ngroup)=imode END IF END DO istart(ngroup+1)=nmodes+1 ! ! Find the character of one symmetry operation per class ! DO igroup=1,ngroup dim_rap=istart(igroup+1)-istart(igroup) DO iclass=1,nclass irot=elem(1,iclass) trace(iclass,igroup)=(0.d0,0.d0) DO i=1,dim_rap nu_i=istart(igroup)+i-1 CALL rotate_mod(z(1,nu_i),rmode,sr(1,1,irot),irt,rtau,xq,nat,irot) trace(iclass,igroup)=trace(iclass,igroup) + & zdotc(3*nat,z(1,nu_i),1,rmode,1) END DO ! write(6,*) igroup,iclass, trace(iclass,igroup) END DO END DO ! ! And now use the character table to identify the symmetry representation ! of each group of modes ! IF (nspin_mag==4) THEN IF (flag==1) WRITE(stdout, & '(/,5x,"Mode symmetry, ",a11," [",a11,"] magnetic point group:",/)') & gname, gname_is ELSE IF (flag==1) WRITE(stdout,'(/,5x,"Mode symmetry, ",a11," point group:",/)') gname END IF num_rap_mode=-1 counter=1 DO igroup=1,ngroup IF (ABS(w1(istart(igroup)))<1.d-3) CYCLE DO irap=1,nclass times=(0.d0,0.d0) DO iclass=1,nclass times=times+CONJG(trace(iclass,igroup))*char_mat(irap, & which_irr(iclass))*nelem(iclass) ! write(6,*) igroup, irap, iclass, which_irr(iclass) ENDDO times=times/nsym cdum=" " IF (lri) cdum=ir_ram(irap) IF ((ABS(NINT(DBLE(times))-DBLE(times)) > 1.d-4).OR. & (ABS(AIMAG(times)) > eps) ) THEN IF (flag==1) WRITE(stdout,'(5x,"omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x, "--> ?")') & istart(igroup), istart(igroup+1)-1, w1(istart(igroup)) ENDIF IF (ABS(times) > eps) THEN IF (ABS(NINT(DBLE(times))-1.d0) < 1.d-4) THEN IF (flag==1) WRITE(stdout,'(5x, "omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x,"--> ",a19)') & istart(igroup), istart(igroup+1)-1, w1(istart(igroup)), & name_rap(irap)//" "//cdum name_rap_mode(igroup)=name_rap(irap) counter_s=counter DO imode=counter_s, counter_s+NINT(DBLE(char_mat(irap,1)))-1 IF (imode <= 3*nat) num_rap_mode(imode) = irap counter=counter+1 ENDDO ELSE IF (flag==1) WRITE(stdout,'(5x,"omega(",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x,"--> ",i3,a19)') & istart(igroup), istart(igroup+1)-1, & w1(istart(igroup)), NINT(DBLE(times)), & name_rap(irap)//" "//cdum name_rap_mode(igroup)=name_rap(irap) counter_s=counter DO imode=counter_s, counter_s+NINT(DBLE(times))*& NINT(DBLE(char_mat(irap,1)))-1 IF (imode <= 3 * nat) num_rap_mode(imode) = irap counter=counter+1 ENDDO END IF END IF END DO END DO IF (flag==1) WRITE( stdout, '(/,1x,74("*"))') DEALLOCATE(trace) DEALLOCATE(z) DEALLOCATE(w1) DEALLOCATE(rmode) DEALLOCATE(istart) RETURN END SUBROUTINE find_mode_sym !----------------------------------------------------------------------- subroutine localdos (ldos, ldoss, dos_ef) !----------------------------------------------------------------------- ! ! This routine compute the local and total density of state at Ef ! ! Note: this routine use psic as auxiliary variable. it should alread ! be defined ! ! NB: this routine works only with gamma ! ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ityp, ntyp => nsp USE ener, ONLY : ef USE fft_base, ONLY: dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : doublegrid, nls USE klist, ONLY : xk, wk, degauss, ngauss USE buffers, ONLY : get_buffer USE lsda_mod, ONLY : nspin, lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY : nbnd, npw, npwx, igk, et USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type USE wavefunctions_module, ONLY: evc, psic, psic_nc USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: upf, nh, nhm USE io_files, ONLY: iunigk USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : iuwfc, lrwfc USE mp_global, ONLY : inter_pool_comm USE mp, ONLY : mp_sum implicit none complex(DP) :: ldos (dfftp%nnr, nspin_mag), ldoss (dffts%nnr, nspin_mag) ! output: the local density of states at Ef ! output: the local density of states at Ef without augmentation real(DP) :: dos_ef ! output: the density of states at Ef ! ! local variables for Ultrasoft PP's ! integer :: ikb, jkb, ijkb0, ih, jh, na, ijh, nt ! counters real(DP), allocatable :: becsum1 (:,:,:) complex(DP), allocatable :: becsum1_nc(:,:,:,:) TYPE(bec_type) :: becp ! ! local variables ! real(DP) :: weight, w1, wdelta ! weights real(DP), external :: w0gauss ! integer :: ik, is, ig, ibnd, j, is1, is2 ! counters integer :: ios ! status flag for i/o ! ! initialize ldos and dos_ef ! call start_clock ('localdos') allocate (becsum1( (nhm * (nhm + 1)) / 2, nat, nspin_mag)) IF (noncolin) THEN allocate (becsum1_nc( (nhm * (nhm + 1)) / 2, nat, npol, npol)) becsum1_nc=(0.d0,0.d0) ENDIF CALL allocate_bec_type(nkb, nbnd, becp) becsum1 (:,:,:) = 0.d0 ldos (:,:) = (0d0, 0.0d0) ldoss(:,:) = (0d0, 0.0d0) dos_ef = 0.d0 ! ! loop over kpoints ! if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) if (nksq > 1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter', 'reading igk', abs (ios) ) endif weight = wk (ik) ! ! unperturbed wfs in reciprocal space read from unit iuwfc ! if (nksq > 1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1, ik), vkb) ! call calbec ( npw, vkb, evc, becp) do ibnd = 1, nbnd_occ (ik) wdelta = w0gauss ( (ef-et(ibnd,ik)) / degauss, ngauss) / degauss w1 = weight * wdelta / omega ! ! unperturbed wf from reciprocal to real space ! IF (noncolin) THEN psic_nc = (0.d0, 0.d0) do ig = 1, npw psic_nc (nls (igk (ig)), 1 ) = evc (ig, ibnd) psic_nc (nls (igk (ig)), 2 ) = evc (ig+npwx, ibnd) enddo CALL invfft ('Smooth', psic_nc(:,1), dffts) CALL invfft ('Smooth', psic_nc(:,2), dffts) do j = 1, dffts%nnr ldoss (j, 1) = ldoss (j, 1) + & w1 * ( DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 + & DBLE(psic_nc(j,2))**2+AIMAG(psic_nc(j,2))**2) enddo IF (nspin_mag==4) THEN DO j = 1, dffts%nnr ! ldoss(j,2) = ldoss(j,2) + w1*2.0_DP* & (DBLE(psic_nc(j,1))* DBLE(psic_nc(j,2)) + & AIMAG(psic_nc(j,1))*AIMAG(psic_nc(j,2))) ldoss(j,3) = ldoss(j,3) + w1*2.0_DP* & (DBLE(psic_nc(j,1))*AIMAG(psic_nc(j,2)) - & DBLE(psic_nc(j,2))*AIMAG(psic_nc(j,1))) ldoss(j,4) = ldoss(j,4) + w1* & (DBLE(psic_nc(j,1))**2+AIMAG(psic_nc(j,1))**2 & -DBLE(psic_nc(j,2))**2-AIMAG(psic_nc(j,2))**2) ! END DO END IF ELSE psic (:) = (0.d0, 0.d0) do ig = 1, npw psic (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Smooth', psic, dffts) do j = 1, dffts%nnr ldoss (j, current_spin) = ldoss (j, current_spin) + & w1 * ( DBLE ( psic (j) ) **2 + AIMAG (psic (j) ) **2) enddo END IF ! ! If we have a US pseudopotential we compute here the becsum term ! w1 = weight * wdelta ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 1 do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc (ijh, na, is1, is2) = & becsum1_nc (ijh, na, is1, is2) + w1 * & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(ikb,is2,ibnd)) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * & DBLE (CONJG(becp%k(ikb,ibnd))*becp%k(ikb,ibnd) ) ENDIF ijh = ijh + 1 do jh = ih + 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum1_nc(ijh,na,is1,is2) = & becsum1_nc(ijh,na,is1,is2) + w1* & (CONJG(becp%nc(ikb,is1,ibnd))* & becp%nc(jkb,is2,ibnd) ) END DO END DO ELSE becsum1 (ijh, na, current_spin) = & becsum1 (ijh, na, current_spin) + w1 * 2.d0 * & DBLE(CONJG(becp%k(ikb,ibnd))*becp%k(jkb,ibnd) ) END IF ijh = ijh + 1 enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo dos_ef = dos_ef + weight * wdelta enddo enddo if (doublegrid) then do is = 1, nspin_mag call cinterpolate (ldos (1, is), ldoss (1, is), 1) enddo else ldos (:,:) = ldoss (:,:) endif IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_becsum_so(becsum1_nc,becsum1,na) ELSE CALL transform_becsum_nc(becsum1_nc,becsum1,na) END IF END IF END DO END IF END DO END IF call addusldos (ldos, becsum1) ! ! Collects partial sums on k-points from all pools ! call mp_sum ( ldoss, inter_pool_comm ) call mp_sum ( ldos, inter_pool_comm ) call mp_sum ( dos_ef, inter_pool_comm ) !check ! check =0.d0 ! do is=1,nspin_mag ! call fwfft('Dense',ldos(:,is),dfftp) ! check = check + omega* DBLE(ldos(nl(1),is)) ! call invfft('Dense',ldos(:,is),dfftp) ! end do ! WRITE( stdout,*) ' check ', check, dos_ef !check ! deallocate(becsum1) IF (noncolin) deallocate(becsum1_nc) call deallocate_bec_type(becp) call stop_clock ('localdos') return end subroutine localdos PHonon/PH/check_q_points_sym.f900000644000175000017500000000246712341332530015054 0ustar mbamba! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! LOGICAL FUNCTION check_q_points_sym(nqs, q, at, bg, nsym, s, invs, & nq1, nq2, nq3) ! ! This function returns .true. if the mesh of q points given as input ! is compatible with the FFT mesh. It returns .false. if a rotation of ! the point group gives a q point that is not in the FFT mesh. ! ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(IN) :: nqs, nsym INTEGER, INTENT(IN) :: nq1, nq2, nq3 INTEGER, INTENT(IN) :: s(3,3,48), invs(48) REAL(DP), INTENT(IN) :: q(3,nqs), at(3,3), bg(3,3) INTEGER :: nq, ipol, icar, iq, jq INTEGER :: nr(3), isq (48), imq LOGICAL :: lq REAL(DP) :: xq, sxq(3,48) REAL(DP) :: eps=1.d-5 nr(1)=nq1 nr(2)=nq2 nr(3)=nq3 lq = .TRUE. DO iq = 1,nqs call star_q (q(:,iq), at, bg, nsym, s, invs, nq, sxq, isq, imq, .FALSE. ) DO jq=1,nq DO ipol=1,3 xq = 0.0d0 DO icar=1,3 xq = xq + at(icar,ipol) * sxq(icar,jq) * nr(ipol) END DO lq = lq .AND. (ABS(NINT(xq) - xq) .LT. eps) ENDDO ENDDO ENDDO check_q_points_sym=lq RETURN END FUNCTION check_q_points_sym PHonon/PH/transform_int_so.f900000644000175000017500000003151712341332530014557 0ustar mbamba! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_int1_so(int1,na,iflag) !---------------------------------------------------------------------------- ! ! This routine multiply int1 by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in int1_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : fcoef, domag USE phus, ONLY : int1_nc ! IMPLICIT NONE INTEGER :: na, iflag COMPLEX(DP) :: int1(nhm,nhm,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ipol, np, is1, is2, ijs COMPLEX(DP) :: fact(4) LOGICAL :: same_lj np=ityp(na) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN DO ipol=1,3 ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 IF (iflag==0) THEN fact(1)=int1(kh,lh,ipol,na,1) ELSE fact(1)=CONJG(int1(kh,lh,ipol,na,1)) ENDIF int1_nc(ih,jh,ipol,na,ijs)= & int1_nc(ih,jh,ipol,na,ijs) + & fact(1)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) IF (domag) THEN IF (iflag==0) THEN fact(2)=int1 (kh,lh,ipol,na,2) fact(3)=int1 (kh,lh,ipol,na,3) fact(4)=int1 (kh,lh,ipol,na,4) ELSE fact(2)=CONJG(int1 (kh,lh,ipol,na,2)) fact(3)=CONJG(int1 (kh,lh,ipol,na,3)) fact(4)=CONJG(int1 (kh,lh,ipol,na,4)) ENDIF int1_nc(ih,jh,ipol,na,ijs)= & int1_nc(ih,jh,ipol,na,ijs) + & fact(2)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+ & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& (0.D0,-1.D0) * fact(3)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& fact(4)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) END IF END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int1_so ! !---------------------------------------------------------------------------- SUBROUTINE transform_int2_so(int2,nb,iflag) !---------------------------------------------------------------------------- ! ! This routine rotates int2 as appropriate for the spin-orbit case ! and saves it in int2_so. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol USE spin_orb, ONLY : fcoef USE phus, ONLY : int2_so ! IMPLICIT NONE INTEGER :: nb, iflag COMPLEX(DP) :: int2(nhm,nhm,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijs, np, is1, is2, na, ipol COMPLEX(DP) :: fact LOGICAL :: same_lj np=ityp(nb) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN DO na=1,nat DO ipol=1,3 IF (iflag==0) THEN fact=int2(kh,lh,ipol,na,nb) ELSE fact=CONJG(int2(kh,lh,ipol,na,nb)) ENDIF ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int2_so(ih,jh,ipol,na,nb,ijs)= & int2_so(ih,jh,ipol,na,nb,ijs)+ & fact* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) END DO END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int2_so ! !---------------------------------------------------------------------------- SUBROUTINE transform_int3_so(int3,na,npert) !---------------------------------------------------------------------------- ! ! This routine multiply int3 by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in int3_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : fcoef, domag USE phus, ONLY : int3_nc ! IMPLICIT NONE COMPLEX(DP) :: int3(nhm,nhm,npert,nat,nspin_mag) INTEGER :: na ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ipol, np, npert, is1, is2, ijs LOGICAL :: same_lj np=ityp(na) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN DO ipol=1,npert ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int3_nc(ih,jh,ipol,na,ijs)= & int3_nc(ih,jh,ipol,na,ijs) + & int3 (kh,lh,ipol,na,1)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) IF (domag) THEN int3_nc(ih,jh,ipol,na,ijs)= & int3_nc(ih,jh,ipol,na,ijs) + & int3(kh,lh,ipol,na,2)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+ & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& (0.D0,-1.D0) * int3(kh,lh,ipol,na,3)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& int3 (kh,lh,ipol,na,4)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) END IF END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int3_so ! !---------------------------------------------------------------------------- SUBROUTINE transform_int4_so(int4,na) !---------------------------------------------------------------------------- ! ! This routine multiply int4 by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in int4_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol, nspin_mag USE uspp, ONLY : ijtoh USE spin_orb, ONLY : fcoef, domag USE phus, ONLY : int4_nc ! IMPLICIT NONE INTEGER :: na COMPLEX(DP) :: int4(nhm*(nhm+1)/2,3,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ipol, jpol, np, is1, is2, ijs INTEGER :: ijh_l LOGICAL :: same_lj np=ityp(na) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN ijh_l=ijtoh(kh,lh,np) DO ipol=1,3 DO jpol=1,3 ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int4_nc(ih,jh,ipol,jpol,na,ijs)= & int4_nc(ih,jh,ipol,jpol,na,ijs) + & int4(ijh_l,ipol,jpol,na,1) * & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)+& fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) IF (domag) THEN int4_nc(ih,jh,ipol,jpol,na,ijs)= & int4_nc(ih,jh,ipol,jpol,na,ijs) + & int4(ijh_l,ipol,jpol,na,2)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)+& fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& (0.D0,-1.D0) * int4(ijh_l,ipol,jpol,na,3) * & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,2,is2,np)-& fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,1,is2,np))+& int4(ijh_l,ipol,jpol,na,4)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np)- & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np)) END IF END DO END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int4_so !---------------------------------------------------------------------------- SUBROUTINE transform_int5_so(int5,nb) !---------------------------------------------------------------------------- ! ! This routine rotates int5 as appropriate for the spin-orbit case ! and saves it in int5_so. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE uspp, ONLY : ijtoh USE noncollin_module, ONLY : npol USE spin_orb, ONLY : fcoef USE phus, ONLY : int5_so ! IMPLICIT NONE INTEGER :: nb COMPLEX(DP) :: int5(nhm*(nhm+1)/2,3,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijs, np, is1, is2, na, ipol, jpol INTEGER :: ijh_l LOGICAL :: same_lj np=ityp(nb) DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) DO lh= 1, nh(np) IF (same_lj(lh,jh,np)) THEN ijh_l=ijtoh(kh,lh,np) DO na=1,nat DO ipol=1,3 DO jpol=1,3 ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 int5_so(ih,jh,ipol,jpol,na,nb,ijs)= & int5_so(ih,jh,ipol,jpol,na,nb,ijs)+ & int5(ijh_l,ipol,jpol,na,nb)* & (fcoef(ih,kh,is1,1,np)*fcoef(lh,jh,1,is2,np) + & fcoef(ih,kh,is1,2,np)*fcoef(lh,jh,2,is2,np) ) END DO END DO END DO END DO END DO END IF END DO END DO END IF END DO END DO ! RETURN END SUBROUTINE transform_int5_so PHonon/PH/addusdynmat.f900000644000175000017500000001662112341332530013505 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine addusdynmat (dynwrk) !----------------------------------------------------------------------- ! ! This routine computes the additional terms which are contained in ! part of the dynamical matrix and which are due ! to the change of the self consistent D term in the pseudopotential ! There are four additional terms which we compute here. ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan, becsum USE uspp_param, only: upf, nh USE lsda_mod, ONLY : nspin USE spin_orb, ONLY : lspinorb USE noncollin_module, ONLY : nspin_lsda USE phus, ONLY : int1, int1_nc, int2, int2_so, int4, int4_nc, & int5, int5_so, alphasum, alphasum_nc, becsum_nc USE modes, ONLY : nmodes implicit none complex(DP) :: dynwrk (3 * nat, 3 * nat) ! inp/out: the dynamical matrix integer :: ipol, jpol, np, na, nb, nu_i, nu_j, ih, jh, ijh, dim, & is, is1, is2, ijs ! counter on polarizations ! counter on pseudopotentials ! counter on atoms ! counter on modes ! counter on solid beta functions ! composed dimension of the beta ! counter on spin complex(DP) :: term (3, 3), dyn1 (3 * nat, 3 * nat) ! auxiliary space ! auxiliary dynamical matrix if (.not.okvan) return call start_clock ('addusdynmat') IF (noncolin) CALL set_int12_nc(1) dyn1 (:,:) = (0.d0, 0.d0) ! ! We compute the four terms required ! do na = 1, nat np = ityp (na) if (upf(np)%tvanp ) then dim = (nh (np) * (nh (np) + 1) ) / 2 do ipol = 1, 3 nu_i = 3 * (na - 1) + ipol do jpol = 1, 3 nu_j = 3 * (na - 1) + jpol IF (noncolin) THEN ijh=1 DO ih=1,nh(np) DO jh=ih,nh(np) ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 dynwrk(nu_i, nu_j)=dynwrk(nu_i, nu_j) + & int4_nc(ih,jh,ipol,jpol,na,ijs) * & becsum_nc(ijh,na,is1,is2) IF (ih.NE.jh) THEN dynwrk(nu_i, nu_j)=dynwrk(nu_i, nu_j) + & int4_nc(jh,ih,ipol,jpol,na,ijs) * & CONJG(becsum_nc(ijh,na,is2,is1)) END IF END DO END DO ijh=ijh+1 END DO END DO ELSE do is = 1, nspin do ijh = 1, dim dynwrk(nu_i, nu_j)=dynwrk(nu_i, nu_j)+ & int4(ijh,ipol,jpol,na,is) * becsum(ijh,na,is) enddo enddo END IF enddo enddo ! ! The second term requires an exchange of the components. ! term (:,:) = (0.d0, 0.d0) do ipol = 1, 3 do jpol = 1, 3 ijh = 0 do ih = 1, nh (np) do jh = ih, nh (np) ijh = ijh + 1 IF (noncolin) THEN ijs=0 do is1 = 1, npol do is2 = 1, npol ijs=ijs+1 term(ipol,jpol) = term(ipol,jpol) + & int1_nc(ih,jh,ipol,na,ijs)* & alphasum_nc(ijh,jpol,na,is1,is2) IF (ih.ne.jh) THEN term(ipol,jpol) = term(ipol,jpol) + & int1_nc(jh,ih,ipol,na,ijs)* & CONJG(alphasum_nc(ijh,jpol,na,is2,is1)) ENDIF enddo enddo ELSE do is = 1, nspin term(ipol,jpol) = term(ipol,jpol) + & CONJG(int1(ih,jh,ipol,na,is))*alphasum(ijh,jpol,na,is) enddo END IF enddo enddo enddo enddo ! ! And then we add the appropriate terms to the dynamical matrix ! do ipol = 1, 3 nu_i = 3 * (na - 1) + ipol do jpol = 1, 3 nu_j = 3 * (na - 1) + jpol dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + & term (ipol, jpol) + term (jpol, ipol) enddo enddo ! ! the other two terms do not contain a delta ss' ! do nb = 1, nat do ipol = 1, 3 nu_i = 3 * (nb - 1) + ipol do jpol = 1, 3 nu_j = 3 * (na - 1) + jpol ijh = 0 do ih = 1, nh (np) do jh = ih, nh (np) ijh = ijh + 1 IF (lspinorb) THEN ijs=0 do is1 = 1, npol do is2 = 1, npol ijs=ijs+1 dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j) + & int2_so(ih,jh,ipol,nb,na,ijs) * & alphasum_nc(ijh,jpol,na,is1,is2) + & int5_so(ih,jh,ipol,jpol,nb,na,ijs) * & becsum_nc(ijh,na,is1,is2) IF (ih.ne.jh) THEN dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j) + & int2_so(jh,ih,ipol,nb,na,ijs) * & CONJG(alphasum_nc(ijh,jpol,na,is2,is1))+& int5_so(jh,ih,ipol,jpol,nb,na,ijs) * & CONJG(becsum_nc(ijh,na,is2,is1)) END IF enddo enddo ELSE do is = 1, nspin_lsda dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j) + & CONJG(int2(ih,jh,ipol,nb,na)) * & alphasum(ijh,jpol,na,is) + & int5(ijh,ipol,jpol,nb,na) * & becsum(ijh,na,is) enddo END IF enddo enddo enddo enddo enddo endif enddo do nu_i = 1, nmodes do nu_j = 1, nmodes dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + & dyn1 (nu_i, nu_j) + CONJG(dyn1 (nu_j, nu_i) ) enddo enddo deallocate (int4) deallocate (int5) IF (noncolin) THEN call set_int12_nc(0) deallocate(int4_nc) if (lspinorb) deallocate(int5_so) END IF call stop_clock ('addusdynmat') return end subroutine addusdynmat PHonon/PH/write_eigenvectors.f900000644000175000017500000001535312341332530015100 0ustar mbamba! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_eigenvectors (nat,ntyp,amass,ityp,q,w2,z,iout) !----------------------------------------------------------------------- ! ! write modes on output file in a readable way ! use kinds, only: dp use constants, only: amu_ry, ry_to_thz, ry_to_cmm1 implicit none ! input integer, intent(in) :: nat, iout,ntyp integer ityp(nat) real(DP), intent(in) :: q(3), w2(3*nat),amass(ntyp) complex(DP), intent(in) :: z(3*nat,3*nat) ! local integer nat3, na, nta, ipol, i, j real(DP):: freq(3*nat) complex(DP) :: z_(3*nat,3*nat) ! nat3=3*nat ! ! write frequencies and phonon eigenvectors ! write(iout,'(5x,''diagonalizing the dynamical matrix ...''/)') write(iout,'(1x,''q = '',3f12.4)') q write(iout,'(1x,74(''*''))') do i = 1,nat3 do na = 1,nat nta = ityp(na) do ipol = 1,3 z_((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)* sqrt(amu_ry*amass(nta)) end do end do end do do i = 1,nat3 ! freq(i)= sqrt(abs(w2(i))) if (w2(i) < 0.0) freq(i) = -freq(i) write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1 do na = 1,nat write (iout,9020) (z_((na-1)*3+ipol,i),ipol=1,3) end do ! end do write(iout,'(1x,74(''*''))') ! return ! 9010 format(5x,'freq (',i5,') =',f15.6,' [THz] =',f15.6,' [cm-1]') 9020 format (1x,'(',3 (f10.6,1x,f10.6,3x),')') ! end subroutine write_eigenvectors ! ! !----------------------------------------------------------------------- subroutine writemodes (nat,q,w2,z,iout) !----------------------------------------------------------------------- ! ! write modes on output file in a readable way ! use kinds, only: dp USE constants, ONLY : ry_to_thz, ry_to_cmm1 implicit none ! input integer, intent(in) :: nat, iout real(DP), intent(in) :: q(3), w2(3*nat) complex(DP), intent(in) :: z(3*nat,3*nat) ! local integer nat3, na, ipol, i, j real(DP):: freq(3*nat) real(DP):: znorm ! nat3=3*nat ! ! write frequencies and normalised displacements ! write(iout,'(5x,''diagonalizing the dynamical matrix ...''/)') write(iout,'(1x,''q = '',3f12.4)') q write(iout,'(1x,74(''*''))') do i = 1,nat3 ! freq(i)= sqrt(abs(w2(i))) if (w2(i).lt.0.0_DP) freq(i) = -freq(i) write (iout,9010) i, freq(i)*ry_to_thz, freq(i)*ry_to_cmm1 znorm = 0.0d0 do j=1,nat3 znorm=znorm+abs(z(j,i))**2 end do znorm = sqrt(znorm) do na = 1,nat write (iout,9020) (z((na-1)*3+ipol,i)/znorm,ipol=1,3) end do ! end do write(iout,'(1x,74(''*''))') ! return ! 9010 format(5x,'freq (',i5,') =',f15.6,' [THz] =',f15.6,' [cm-1]') 9020 format (1x,'(',3 (f10.6,1x,f10.6,3x),')') ! end subroutine writemodes ! !----------------------------------------------------------------------- subroutine writemolden (flmol, gamma, nat, atm, a0, tau, ityp, w2, z) !----------------------------------------------------------------------- ! ! write modes on output file in a molden-friendly way ! use kinds, only: dp USE constants, ONLY : ry_to_cmm1 implicit none ! input integer, intent(in) :: nat, ityp(nat) real(DP), intent(in) :: a0, tau(3,nat), w2(3*nat) complex(DP), intent(in) :: z(3*nat,3*nat) character(len=50), intent(in) :: flmol character(len=3), intent(in) :: atm(*) logical, intent(in) :: gamma ! local integer :: nat3, na, ipol, i, j, iout real(DP) :: freq(3*nat) real(DP) :: znorm ! if (flmol.eq.' ') then return else iout=4 open (unit=iout,file=flmol,status='unknown',form='formatted') end if nat3=3*nat ! ! write frequencies and normalised displacements ! write(iout,'(''[Molden Format]'')') ! write(iout,'(''[FREQ]'')') do i = 1,nat3 freq(i)= sqrt(abs(w2(i)))*ry_to_cmm1 if (w2(i).lt.0.0d0) freq(i) = 0.0d0 write (iout,'(f8.2)') freq(i) end do ! write(iout,'(''[FR-COORD]'')') do na = 1,nat write (iout,'(a6,1x,3f15.5)') atm(ityp(na)), & a0*tau(1,na), a0*tau(2,na), a0*tau(3,na) end do ! write(iout,'(''[FR-NORM-COORD]'')') do i = 1,nat3 write(iout,'('' vibration'',i6)') i znorm = 0.0d0 do j=1,nat3 znorm=znorm+abs(z(j,i))**2 end do znorm = sqrt(znorm) do na = 1,nat if (gamma) then write (iout,'(3f10.5)') (DBLE(z((na-1)*3+ipol,i))/znorm,ipol=1,3) else write (iout,'(3f10.5)') ( abs(z((na-1)*3+ipol,i))/znorm,ipol=1,3) end if end do end do ! close(unit=iout) ! return ! end subroutine writemolden ! !----------------------------------------------------------------------- subroutine writexsf (xsffile, gamma, nat, atm, a0, at, tau, ityp, z) !----------------------------------------------------------------------- ! ! write modes on output file in a xcrysden-friendly way ! use kinds, only: dp USE constants, ONLY : BOHR_RADIUS_ANGS implicit none ! input integer :: nat, ityp(nat) real(DP) :: a0, tau(3,nat), at(3,3) complex(DP) :: z(3*nat,3*nat) character(len=50) :: xsffile character(len=3) :: atm(*) logical :: gamma ! local integer :: nat3, na, ipol, i, j, iout real(DP) :: znorm ! if (xsffile == ' ') then return else iout=4 open (unit=iout, file=xsffile, status='unknown', form='formatted') end if nat3=3*nat ! ! write atomic positions and normalised displacements ! write(iout,'("ANIMSTEPS",i4)') nat3 ! write(iout,'("CRYSTAL")') ! write(iout,'("PRIMVEC")') write(iout,'(2(3F15.9/),3f15.9)') at(:,:)*a0*BOHR_RADIUS_ANGS ! do i = 1,nat3 write(iout,'("PRIMCOORD",i3)') i write(iout,'(3x,2i4)') nat, 1 znorm = 0.0d0 do j=1,nat3 znorm=znorm+abs(z(j,i))**2 end do ! empirical factor: displacement vector normalised to 0.1 znorm = sqrt(znorm)*10.d0 do na = 1,nat if (gamma) then write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), & a0*BOHR_RADIUS_ANGS*tau(1,na), & a0*BOHR_RADIUS_ANGS*tau(2,na), & a0*BOHR_RADIUS_ANGS*tau(3,na), & (DBLE(z((na-1)*3+ipol,i))/znorm,ipol=1,3) else write (iout,'(a6,1x,6f10.5)') atm(ityp(na)), & a0*BOHR_RADIUS_ANGS*tau(1,na), & a0*BOHR_RADIUS_ANGS*tau(2,na), & a0*BOHR_RADIUS_ANGS*tau(3,na), & ( abs(z((na-1)*3+ipol,i))/znorm,ipol=1,3) end if end do end do ! close(unit=iout) ! return ! end subroutine writexsf PHonon/PH/addusdbec_nc.f900000644000175000017500000000645312341332530013570 0ustar mbamba! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusdbec_nc (ik, wgt, psi, dbecsum_nc) !---------------------------------------------------------------------- ! ! This routine adds to the dbecsum the term which correspond to this ! k point. After the accumulation the additional part of the charge ! is computed in addusddens. ! USE kinds, only : DP USE lsda_mod, ONLY : nspin USE ions_base, ONLY : nat, ityp, ntyp => nsp USE becmod, ONLY : calbec USE wvfct, only: npw, npwx, nbnd USE uspp, only: nkb, vkb, okvan USE noncollin_module, ONLY : noncolin, npol USE uspp_param, only: upf, nh, nhm USE qpoint, ONLY : npwq, ikks USE phus, ONLY : becp1 USE control_ph, ONLY : nbnd_occ ! USE mp_bands, ONLY : intra_bgrp_comm ! implicit none ! ! the dummy variables ! complex(DP) :: dbecsum_nc (nhm,nhm,nat,nspin), psi(npwx*npol,nbnd) ! inp/out: the sum kv of bec * ! input : contains delta psi integer :: ik ! input: the k point real(DP) :: wgt ! input: the weight of this k point ! ! here the local variables ! integer :: na, nt, ih, jh, ibnd, ikk, ikb, jkb, startb, & lastb, ijkb0, is1, is2, ijs ! counter on atoms ! counter on atomic type ! counter on solid beta functions ! counter on solid beta functions ! counter on the bands ! the real k point ! counter on solid becp ! counter on solid becp ! composite index for dbecsum ! divide among processors the sum ! auxiliary variable for counting complex(DP), allocatable :: dbecq_nc(:,:,:) ! the change of becq if (.not.okvan) return call start_clock ('addusdbec_nc') allocate (dbecq_nc( nkb,npol, nbnd)) ikk = ikks(ik) ! ! First compute the product of psi and vkb ! call calbec (npwq, vkb, psi, dbecq_nc) ! ! And then we add the product to becsum ! ! Band parallelization: each processor takes care of its slice of bands ! call divide (intra_bgrp_comm, nbnd_occ (ikk), startb, lastb) ! ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) .eq.nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh DO ibnd = startb, lastb ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 dbecsum_nc(ih,jh,na,ijs)=dbecsum_nc(ih,jh,na,ijs)+& wgt*CONJG(becp1(ik)%nc(ikb,is1,ibnd)) & *dbecq_nc(jkb,is2,ibnd) ENDDO ENDDO ENDDO enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo ! deallocate (dbecq_nc) call stop_clock ('addusdbec_nc') return end subroutine addusdbec_nc PHonon/PH/dynmat.f900000644000175000017500000011371012341332530012461 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! Module dynamical ! ! All variables read from file that need dynamical allocation ! USE kinds, ONLY: DP complex(DP), allocatable :: dyn(:,:,:,:) real(DP), allocatable :: tau(:,:), zstar(:,:,:), dchi_dtau(:,:,:,:), & m_loc(:,:) integer, allocatable :: ityp(:) ! end Module dynamical ! !-------------------------------------------------------------------- program dynmat !-------------------------------------------------------------------- ! ! This program ! - reads a dynamical matrix file produced by the phonon code ! - adds the nonanalytical part (if Z* and epsilon are read from file), ! applies the chosen Acoustic Sum Rule (if q=0) ! - diagonalise the dynamical matrix ! - calculates IR and Raman cross sections (if Z* and Raman tensors ! are read from file, respectively) ! - writes the results to files, both for inspection and for plotting ! ! Input data (namelist "input") ! ! fildyn character input file containing the dynamical matrix ! (default: fildyn='matdyn') ! q(3) real calculate LO modes (add nonanalytic terms) along ! the direction q (cartesian axis, default: q=(0,0,0) ) ! amass(nt) real mass for atom type nt, amu ! (default: amass is read from file fildyn) ! asr character indicates the type of Acoustic Sum Rule imposed ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the dynamical matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the dyn. matrix (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the dyn. mat. (the ! rotation axis is the direction of periodicity; it ! will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the dyn. mat. ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! Finally, in all cases except 'no' a simple correction ! on the effective charges is performed (same as in the ! previous implementation). ! axis integer indicates the rotation axis for a 1D system ! (1=Ox, 2=Oy, 3=Oz ; default =3) ! lperm logical .true. to calculate Gamma-point mode contributions to ! dielectric permittivity tensor ! (default: lperm=.false.) ! lplasma logical .true. to calculate Gamma-point mode effective plasma ! frequencies, automatically triggers lperm = .true. ! (default: lplasma=.false.) ! filout character output file containing frequencies and modes ! (default: filout='dynmat.out') ! fileig character output file containing frequencies and eigenvectors ! (default: fileig=' ') ! filmol character as above, in a format suitable for 'molden' ! (default: filmol='dynmat.mold') ! filxsf character as above, in axsf format suitable for xcrysden ! (default: filxsf='dynmat.axsf') ! USE kinds, ONLY: DP USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE mp_world, ONLY : world_comm USE io_global, ONLY : ionode, ionode_id, stdout USE environment, ONLY : environment_start, environment_end USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail USE constants, ONLY : amu_ry use dynamical ! implicit none integer, parameter :: ntypx = 10 character(len=256):: fildyn, filout, filmol, filxsf, fileig character(len=3) :: atm(ntypx) character(len=10) :: asr logical :: lread, gamma complex(DP), allocatable :: z(:,:) real(DP) :: amass(ntypx), amass_(ntypx), eps0(3,3), a0, omega, & at(3,3), bg(3,3), q(3), q_(3) real(DP), allocatable :: w2(:) integer :: nat, na, nt, ntyp, iout, axis, nspin_mag, ios real(DP) :: celldm(6) logical :: xmldyn, lrigid, lraman, lperm, lplasma logical, external :: has_xml integer :: ibrav, nqs integer, allocatable :: itau(:) namelist /input/ amass, asr, axis, fildyn, filout, filmol, filxsf, & fileig, lperm, lplasma, q ! ! code is parallel-compatible but not parallel ! CALL mp_startup() CALL environment_start('DYNMAT') ! IF (ionode) CALL input_from_file ( ) ! asr = 'no' axis = 3 fildyn='matdyn' filout='dynmat.out' filmol='dynmat.mold' filxsf='dynmat.axsf' fileig=' ' amass(:)=0.0d0 q(:)=0.0d0 lperm=.false. lplasma=.false. ! IF (ionode) read (5,input, iostat=ios) CALL mp_bcast(ios, ionode_id, world_comm) CALL errore('dynmat', 'reading input namelist', ABS(ios)) ! CALL mp_bcast(asr,ionode_id, world_comm) CALL mp_bcast(axis,ionode_id, world_comm) CALL mp_bcast(amass,ionode_id, world_comm) CALL mp_bcast(fildyn,ionode_id, world_comm) CALL mp_bcast(filout,ionode_id, world_comm) CALL mp_bcast(filmol,ionode_id, world_comm) CALL mp_bcast(fileig,ionode_id, world_comm) CALL mp_bcast(filxsf,ionode_id, world_comm) CALL mp_bcast(q,ionode_id, world_comm) ! IF (ionode) inquire(file=fildyn,exist=lread) CALL mp_bcast(lread, ionode_id, world_comm) IF (lread) THEN IF (ionode) WRITE(6,'(/5x,a,a)') 'Reading Dynamical Matrix from file '& , TRIM(fildyn) ELSE CALL errore('dynmat', 'File '//TRIM(fildyn)//' not found', 1) END IF ! ntyp = ntypx ! avoids spurious out-of-bound errors xmldyn=has_xml(fildyn) IF (xmldyn) THEN CALL read_dyn_mat_param(fildyn,ntyp,nat) ALLOCATE (m_loc(3,nat)) ALLOCATE (tau(3,nat)) ALLOCATE (ityp(nat)) ALLOCATE (zstar(3,3,nat)) ALLOCATE (dchi_dtau(3,3,3,nat) ) CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass_, tau, ityp, & m_loc, nqs, lrigid, eps0, zstar, lraman, dchi_dtau) IF (nqs /= 1) CALL errore('dynmat','only q=0 matrix allowed',1) a0=celldm(1) ! define alat at = at / a0 ! bring at in units of alat ALLOCATE (dyn(3,3,nat,nat) ) CALL read_dyn_mat(nat,1,q_,dyn(:,:,:,:)) CALL read_dyn_mat_tail(nat) IF(asr.ne.'no') THEN CALL set_asr ( asr, axis, nat, tau, dyn, zstar ) END IF IF (ionode) THEN DO nt=1, ntyp IF (amass(nt) <= 0.0d0) amass(nt)=amass_(nt) END DO END IF ELSE IF (ionode) THEN CALL readmat ( fildyn, asr, axis, nat, ntyp, atm, a0, & at, omega, amass_, eps0, q_ ) DO nt=1, ntyp IF (amass(nt) <= 0.0d0) amass(nt)=amass_(nt)/amu_ry END DO END IF ENDIF ! IF (ionode) THEN ! ! from now on, execute on a single processor ! gamma = ( abs( q_(1)**2+q_(2)**2+q_(3)**2 ) < 1.0d-8 ) ! IF (gamma) THEN ALLOCATE (itau(nat)) DO na=1,nat itau(na)=na END DO CALL nonanal ( nat, nat, itau, eps0, q, zstar, omega, dyn ) DEALLOCATE (itau) END IF ! ALLOCATE ( z(3*nat,3*nat), w2(3*nat) ) CALL dyndiag(nat,ntyp,amass,ityp,dyn,w2,z) ! IF (filout.eq.' ') then iout=6 ELSE iout=4 OPEN (unit=iout,file=filout,status='unknown',form='formatted') END IF CALL writemodes(nat,q_,w2,z,iout) IF(iout .ne. 6) close(unit=iout) IF (fileig .ne. ' ') THEN OPEN (unit=15,file=TRIM(fileig),status='unknown',form='formatted') CALL write_eigenvectors (nat,ntyp,amass,ityp,q_,w2,z,15) CLOSE (unit=15) ENDIF CALL writemolden (filmol, gamma, nat, atm, a0, tau, ityp, w2, z) CALL writexsf (filxsf, gamma, nat, atm, a0, at, tau, ityp, z) IF (gamma) THEN CALL RamanIR (nat, omega, w2, z, zstar, eps0, dchi_dtau) IF (lperm .OR. lplasma) THEN CALL polar_mode_permittivity(nat,eps0,z,zstar,w2,omega, & lplasma) ENDIF ENDIF ENDIF ! IF (xmldyn) THEN DEALLOCATE (m_loc) DEALLOCATE (tau) DEALLOCATE (ityp) DEALLOCATE (zstar) DEALLOCATE (dchi_dtau) DEALLOCATE (dyn) ENDIF CALL environment_end('DYNMAT') ! CALL mp_global_end() end program dynmat ! !----------------------------------------------------------------------- subroutine readmat ( fildyn, asr, axis, nat, ntyp, atm, & a0, at, omega, amass, eps0, q ) !----------------------------------------------------------------------- ! USE kinds, ONLY: DP use dynamical ! implicit none character(len=256), intent(in) :: fildyn character(len=10), intent(in) :: asr integer, intent(in) :: axis integer, intent(inout) :: nat, ntyp character(len=3), intent(out) :: atm(ntyp) real(DP), intent(out) :: amass(ntyp), a0, at(3,3), omega, & eps0(3,3), q(3) ! character(len=80) :: line real(DP) :: celldm(6), dyn0r(3,3,2) integer :: ibrav, nt, na, nb, naa, nbb, i, j, k, ios logical :: qfinito, noraman ! ! noraman=.true. open (unit=1,file=fildyn,status='old',form='formatted') read(1,'(a)') line read(1,'(a)') line read(1,*) ntyp,nat,ibrav,celldm ! if (ibrav==0) then read(1,'(a)') line read(1,*) ((at(i,j),i=1,3),j=1,3) end if ! allocate ( dyn (3,3,nat,nat) ) allocate ( dchi_dtau (3,3,3,nat) ) allocate (zstar(3,3,nat) ) allocate ( tau (3,nat) ) allocate (ityp (nat) ) ! call latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) a0=celldm(1) ! define alat at = at / a0 ! bring at in units of alat do nt=1,ntyp read(1,*) i,atm(nt),amass(nt) end do do na=1,nat read(1,*) i,ityp(na), (tau(j,na),j=1,3) end do read(1,'(a)') line read(1,'(a)') line read(1,'(a)') line read(1,'(a)') line read(line(11:80),*) (q(i),i=1,3) qfinito=q(1).ne.0.0 .or. q(2).ne.0.0 .or. q(3).ne.0.0 if (qfinito .and. asr .ne. 'no') & call errore('readmat','Acoustic Sum Rule for q != 0 ?',1) do na = 1,nat do nb = 1,nat read (1,*) naa, nbb if (na.ne.naa .or. nb.ne.nbb) then call errore ('readmat','mismatch in reading file',1) end if read (1,*) ((dyn0r(i,j,1), dyn0r(i,j,2), j=1,3), i=1,3) dyn(:,:,na,nb) = CMPLX( dyn0r(:,:,1), dyn0r(:,:,2) ,kind=DP) end do end do write(6,'(5x,a)') '...Force constants read' ! if (.not.qfinito) then ios=0 read(1,*,iostat=ios) read(1,'(a)',iostat=ios) line if (ios .ne. 0 .or. line(1:23).ne.' Dielectric Tensor:') then write(6,'(5x,a)') '...epsilon and Z* not read (not found on file)' do na=1,nat do j=1,3 do i=1,3 zstar(i,j,na)=0.0d0 end do end do end do do j=1,3 do i=1,3 eps0(i,j)=0.0d0 end do eps0(j,j)=1.0d0 end do else read(1,*) read(1,*) ((eps0(i,j), j=1,3), i=1,3) read(1,*) read(1,*) read(1,*) do na = 1,nat read(1,*) read(1,*) ((zstar(i,j,na), j=1,3),i=1,3) end do write(6,'(5x,a)') '...epsilon and Z* read' 20 read(1,'(a)',end=10,err=10) line if (line(1:10) == ' Raman') go to 25 go to 20 25 read(1,*,end=10,err=10) do na = 1,nat do i = 1, 3 read(1,*,end=10,err=10) read(1,*,end=10,err=10) & ((dchi_dtau(k,j,i,na), j=1,3), k=1,3) end do end do write(6,'(5x,a)') '...Raman cross sections read' noraman=.false. 10 continue end if end if if (noraman) dchi_dtau=0.d0 ! if(asr.ne.'no') then call set_asr ( asr, axis, nat, tau, dyn, zstar ) endif ! close(unit=1) ! return end subroutine readmat ! !----------------------------------------------------------------------- subroutine RamanIR (nat, omega, w2, z, zstar, eps0, dchi_dtau) !----------------------------------------------------------------------- ! ! write IR and Raman cross sections ! on input: z = eigendisplacements (normalized as ) ! zstar = effective charges (units of e) ! dchi_dtau = derivatives of chi wrt atomic displacement ! (units: A^2) USE kinds, ONLY: DP USE constants, ONLY : fpi, BOHR_RADIUS_ANGS, RY_TO_THZ, RY_TO_CMM1, amu_ry implicit none ! input integer, intent(in) :: nat real(DP) omega, w2(3*nat), zstar(3,3,nat), eps0(3,3), & dchi_dtau(3,3,3,nat), chi(3,3) complex(DP) z(3*nat,3*nat) ! local integer na, nu, ipol, jpol, lpol logical noraman real(DP), allocatable :: infrared(:), raman(:,:,:) real(DP):: polar(3), cm1thz, freq, irfac real(DP):: cmfac, alpha, beta2 ! ! cm1thz = RY_TO_THZ/RY_TO_CMM1 ! ! conversion factor for IR cross sections from ! (Ry atomic units * e^2) to (Debye/A)^2/amu ! 1 Ry mass unit = 2 * mass of one electron = 2 amu ! 1 e = 4.80324x10^(-10) esu = 4.80324 Debye/A ! (1 Debye = 10^(-18) esu*cm = 0.2081928 e*A) ! irfac = 4.80324d0**2/2.d0*amu_ry ! write (6,'(/5x,"Polarizability (A^3 units)")') ! ! correction to molecular polarizabilities from Clausius-Mossotti formula ! (for anisotropic systems epsilon is replaced by its trace) ! cmfac = 3.d0 / ( 2.d0 + (eps0(1,1) + eps0(2,2) + eps0(3,3))/3.d0 ) ! write (6,'(5x,"multiply by",f9.6," for Clausius-Mossotti correction")') cmfac do jpol=1,3 do ipol=1,3 if (ipol == jpol) then chi(ipol,jpol) = (eps0(ipol,jpol)-1.d0) else chi(ipol,jpol) = eps0(ipol,jpol) end if end do end do do ipol=1,3 write (6,'(5x,3f12.6)') (chi(ipol,jpol)*BOHR_RADIUS_ANGS**3*omega/fpi, & jpol=1,3) end do ! allocate(infrared (3*nat)) allocate(raman(3,3,3*nat)) ! noraman=.true. do nu = 1,3*nat do ipol=1,3 polar(ipol)=0.0d0 end do do na=1,nat do ipol=1,3 do jpol=1,3 polar(ipol) = polar(ipol) + & zstar(ipol,jpol,na)*z((na-1)*3+jpol,nu) end do end do end do ! infrared(nu) = 2.d0*(polar(1)**2+polar(2)**2+polar(3)**2)*irfac ! do ipol=1,3 do jpol=1,3 raman(ipol,jpol,nu)=0.0d0 do na=1,nat do lpol=1,3 raman(ipol,jpol,nu) = raman(ipol,jpol,nu) + & dchi_dtau(ipol,jpol,lpol,na) * z((na-1)*3+lpol,nu) end do end do noraman=noraman .and. abs(raman(ipol,jpol,nu)).lt.1.d-12 end do end do ! Raman cross sections are in units of bohr^4/(Ry mass unit) end do ! write (6,'(/5x,"IR activities are in (D/A)^2/amu units")') if (noraman) then write (6,'(/"# mode [cm-1] [THz] IR")') else write (6,'(5x,"Raman activities are in A^4/amu units")') write (6,'(5x,"multiply Raman by",f9.6," for Clausius-Mossotti", & & " correction")') cmfac**2 write (6,'(/"# mode [cm-1] [THz] IR Raman depol.fact")') end if ! do nu = 1,3*nat ! freq = sqrt(abs(w2(nu)))*RY_TO_CMM1 if (w2(nu).lt.0.0) freq = -freq ! ! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein ! if (noraman) then write (6,'(i5,f10.2,2f10.4)') & nu, freq, freq*cm1thz, infrared(nu) else alpha = (raman(1,1,nu) + raman(2,2,nu) + raman(3,3,nu))/3.d0 beta2 = ( (raman(1,1,nu) - raman(2,2,nu))**2 + & (raman(1,1,nu) - raman(3,3,nu))**2 + & (raman(2,2,nu) - raman(3,3,nu))**2 + 6.d0 * & (raman(1,2,nu)**2 + raman(1,3,nu)**2 + raman(2,3,nu)**2) )/2.d0 write (6,'(i5,f10.2,2f10.4,f15.4,f10.4)') & nu, freq, freq*cm1thz, infrared(nu), & (45.d0*alpha**2 + 7.0d0*beta2)*amu_ry, & 3.d0*beta2/(45.d0*alpha**2 + 4.0d0*beta2) end if end do ! deallocate (raman) deallocate (infrared) return ! end subroutine RamanIR ! !---------------------------------------------------------------------- subroutine set_asr ( asr, axis, nat, tau, dyn, zeu ) !----------------------------------------------------------------------- ! ! Impose ASR - refined version by Nicolas Mounet ! USE kinds, ONLY: DP implicit none character(len=10), intent(in) :: asr integer, intent(in) :: axis, nat real(DP), intent(in) :: tau(3,nat) real(DP), intent(inout) :: zeu(3,3,nat) complex(DP), intent(inout) :: dyn(3,3,nat,nat) ! integer :: i,j,n,m,p,k,l,q,r,na, nb, na1, i1, j1 real(DP), allocatable:: dynr_new(:,:,:,:,:), zeu_new(:,:,:) real(DP), allocatable :: u(:,:,:,:,:) ! These are the "vectors" associated with the sum rules ! integer u_less(6*3*nat),n_less,i_less ! indices of the vectors u that are not independent to the preceding ones, ! n_less = number of such vectors, i_less = temporary parameter ! integer, allocatable :: ind_v(:,:,:) real(DP), allocatable :: v(:,:) ! These are the "vectors" associated with symmetry conditions, coded by ! indicating the positions (i.e. the four indices) of the non-zero elements ! (there should be only 2 of them) and the value of that element. ! We do so in order to use limit the amount of memory used. ! real(DP), allocatable :: w(:,:,:,:), x(:,:,:,:) real(DP) sum, scal, norm2 ! temporary vectors and parameters ! real(DP), allocatable :: zeu_u(:,:,:,:) ! These are the "vectors" associated with the sum rules on effective charges ! integer zeu_less(6*3),nzeu_less,izeu_less ! indices of the vectors zeu_u that are not independent to the preceding ! ones, nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP), allocatable :: zeu_w(:,:,:), zeu_x(:,:,:) ! temporary vectors ! ! Initialization ! n is the number of sum rules to be considered (if asr.ne.'simple') ! 'axis' is the rotation axis in the case of a 1D system (i.e. the rotation ! axis is (Ox) if axis='1', (Oy) if axis='2' and (Oz) if axis='3') ! if ( (asr.ne.'simple') .and. (asr.ne.'crystal') .and. (asr.ne.'one-dim') & .and.(asr.ne.'zero-dim')) then call errore('set_asr','invalid Acoustic Sum Rule:' // asr, 1) endif if(asr.eq.'crystal') n=3 if(asr.eq.'one-dim') then write(6,'("asr rotation axis in 1D system= ",I4)') axis n=4 endif if(asr.eq.'zero-dim') n=6 ! ! ASR on effective charges ! if(asr.eq.'simple') then do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do else ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! allocate ( zeu_new(3,3,nat) ) allocate (zeu_u(6*3,3,3,nat) ) zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! allocate ( zeu_w(3,3,nat), zeu_x(3,3,nat) ) nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(6,'(5x,"Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = ",ES15.6)') & SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo deallocate (zeu_w, zeu_x) deallocate (zeu_u) deallocate (zeu_new) endif ! ! ASR on dynamical matrix ! if(asr.eq.'simple') then do i=1,3 do j=1,3 do na=1,nat sum=0.0d0 do nb=1,nat if (na.ne.nb) sum=sum + DBLE (dyn(i,j,na,nb)) end do dyn(i,j,na,na) = CMPLX(-sum, 0.d0,kind=DP) end do end do end do ! else ! generating the vectors of the orthogonal of the subspace to project ! the dyn. matrix on ! allocate (u(6*3*nat,3,3,nat,nat)) allocate (dynr_new(2,3,3,nat,nat)) u(:,:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat dynr_new(1,i,j,na,nb) = DBLE (dyn(i,j,na,nb) ) dynr_new(2,i,j,na,nb) =AIMAG (dyn(i,j,na,nb) ) enddo enddo enddo enddo ! p=0 do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! translational acoustic sum rules p=p+1 do nb=1,nat u(p,i,j,na,nb)=1.0d0 enddo ! enddo enddo enddo ! if (n.eq.4) then do i=1,3 do na=1,nat ! These are the 3*nat vectors associated with the ! single rotational sum rule (1D system) p=p+1 do nb=1,nat u(p,i,axis,na,nb)=0.0d0 u(p,i,MOD(axis,3)+1,na,nb)=-tau(MOD(axis+1,3)+1,nb) u(p,i,MOD(axis+1,3)+1,na,nb)=tau(MOD(axis,3)+1,nb) enddo ! enddo enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do nb=1,nat u(p,i,j,na,nb)=0.0d0 u(p,i,MOD(j,3)+1,na,nb)=-tau(MOD(j+1,3)+1,nb) u(p,i,MOD(j+1,3)+1,na,nb)=tau(MOD(j,3)+1,nb) enddo ! enddo enddo enddo endif ! allocate (ind_v(9*nat*nat,2,4)) allocate (v(9*nat*nat,2)) m=0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat ! These are the vectors associated with the symmetry constraints q=1 l=1 do while((l.le.m).and.(q.ne.0)) if ((ind_v(l,1,1).eq.i).and.(ind_v(l,1,2).eq.j).and. & (ind_v(l,1,3).eq.na).and.(ind_v(l,1,4).eq.nb)) q=0 if ((ind_v(l,2,1).eq.i).and.(ind_v(l,2,2).eq.j).and. & (ind_v(l,2,3).eq.na).and.(ind_v(l,2,4).eq.nb)) q=0 l=l+1 enddo if ((i.eq.j).and.(na.eq.nb)) q=0 if (q.ne.0) then m=m+1 ind_v(m,1,1)=i ind_v(m,1,2)=j ind_v(m,1,3)=na ind_v(m,1,4)=nb v(m,1)=1.0d0/DSQRT(2.0d0) ind_v(m,2,1)=j ind_v(m,2,2)=i ind_v(m,2,3)=nb ind_v(m,2,4)=na v(m,2)=-1.0d0/DSQRT(2.0d0) endif enddo enddo enddo enddo ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! Note that the vectors corresponding to symmetry constraints are already ! orthonormalized by construction. ! allocate ( w(3,3,nat,nat), x(3,3,nat,nat)) n_less=0 do k=1,p w(:,:,:,:)=u(k,:,:,:,:) x(:,:,:,:)=u(k,:,:,:,:) do l=1,m ! call sp2(x,v(l,:),ind_v(l,:,:),nat,scal) do r=1,2 i=ind_v(l,r,1) j=ind_v(l,r,2) na=ind_v(l,r,3) nb=ind_v(l,r,4) w(i,j,na,nb)=w(i,j,na,nb)-scal*v(l,r) enddo enddo if (k.le.(9*nat)) then na1=MOD(k,nat) if (na1.eq.0) na1=nat j1=MOD((k-na1)/nat,3)+1 i1=MOD((((k-na1)/nat)-j1+1)/3,3)+1 else q=k-9*nat if (n.eq.4) then na1=MOD(q,nat) if (na1.eq.0) na1=nat i1=MOD((q-na1)/nat,3)+1 else na1=MOD(q,nat) if (na1.eq.0) na1=nat j1=MOD((q-na1)/nat,3)+1 i1=MOD((((q-na1)/nat)-j1+1)/3,3)+1 endif endif do q=1,k-1 r=1 do i_less=1,n_less if (u_less(i_less).eq.q) r=0 enddo if (r.ne.0) then call sp3(x,u(q,:,:,:,:),i1,na1,nat,scal) w(:,:,:,:) = w(:,:,:,:) - scal* u(q,:,:,:,:) endif enddo call sp1(w,w,nat,norm2) if (norm2.gt.1.0d-16) then u(k,:,:,:,:) = w(:,:,:,:) / DSQRT(norm2) else n_less=n_less+1 u_less(n_less)=k endif enddo ! ! Projection of the dyn. "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules and symmetry contraints ! w(:,:,:,:)=0.0d0 do l=1,m call sp2(dynr_new(1,:,:,:,:),v(l,:),ind_v(l,:,:),nat,scal) do r=1,2 i=ind_v(l,r,1) j=ind_v(l,r,2) na=ind_v(l,r,3) nb=ind_v(l,r,4) w(i,j,na,nb)=w(i,j,na,nb)+scal*v(l,r) enddo enddo do k=1,p r=1 do i_less=1,n_less if (u_less(i_less).eq.k) r=0 enddo if (r.ne.0) then x(:,:,:,:)=u(k,:,:,:,:) call sp1(x,dynr_new(1,:,:,:,:),nat,scal) w(:,:,:,:) = w(:,:,:,:) + scal* u(k,:,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial dyn, ! to get the new "projected" dyn ! dynr_new(1,:,:,:,:)=dynr_new(1,:,:,:,:) - w(:,:,:,:) call sp1(w,w,nat,norm2) write(6,'(5x,"Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= ",ES15.6)') & DSQRT(norm2) ! ! Check projection ! !write(6,'("Check projection")') !do l=1,m ! call sp2(dynr_new(1,:,:,:,:),v(l,:),ind_v(l,:,:),nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("l= ",I8," dyn|v(l)= ",F15.10)') l,scal !enddo !do k=1,p ! x(:,:,:,:)=u(k,:,:,:,:) ! call sp1(x,dynr_new(1,:,:,:,:),nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," dyn|u(k)= ",F15.10)') k,scal !enddo ! deallocate ( w, x ) deallocate ( v ) deallocate ( ind_v ) deallocate ( u ) ! do i=1,3 do j=1,3 do na=1,nat do nb=1,nat dyn (i,j,na,nb) = & CMPLX(dynr_new(1,i,j,na,nb), dynr_new(2,i,j,na,nb) ,kind=DP) enddo enddo enddo enddo deallocate ( dynr_new ) endif ! return end subroutine set_asr ! ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu ! ! !---------------------------------------------------------------------- subroutine sp1(u,v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two dyn. matrices u and v (considered as ! vectors in the R^(3*3*nat*nat) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer i,j,na,nb,nat real(DP) u(3,3,nat,nat) real(DP) v(3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat scal=scal+u(i,j,na,nb)*v(i,j,na,nb) enddo enddo enddo enddo ! return ! end subroutine sp1 ! !---------------------------------------------------------------------- subroutine sp2(u,v,ind_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two dyn. matrices u and v (considered as ! vectors in the R^(3*3*nat*nat) space). u is coded in the usual way ! but v is coded as explained when defining the vectors corresponding to the ! symmetry constraints ! USE kinds, ONLY: DP implicit none integer i,nat real(DP) u(3,3,nat,nat) integer ind_v(2,4) real(DP) v(2) real(DP) scal ! ! scal=0.0d0 do i=1,2 scal=scal+u(ind_v(i,1),ind_v(i,2),ind_v(i,3),ind_v(i,4))*v(i) enddo ! return ! end subroutine sp2 ! !---------------------------------------------------------------------- subroutine sp3(u,v,i,na,nat,scal) !----------------------------------------------------------------------- ! ! like sp1, but in the particular case when u is one of the u(k)%vec ! defined in set_asr (before orthonormalization). In this case most of the ! terms are zero (the ones that are not are characterized by i and na), so ! that a lot of computer time can be saved (during Gram-Schmidt). ! USE kinds, ONLY: DP implicit none integer i,j,na,nb,nat real(DP) u(3,3,nat,nat) real(DP) v(3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do j=1,3 do nb=1,nat scal=scal+u(i,j,na,nb)*v(i,j,na,nb) enddo enddo ! return ! end subroutine sp3 ! !---------------------------------------------------------------------- subroutine polar_mode_permittivity( nat, eps0, z, zstar, w2, omega, lplasma) !---------------------------------------------------------------------- ! ! Algorithm from Fennie and Rabe, Phys. Rev. B 68, 18411 (2003) ! USE kinds, ONLY: DP USE constants, ONLY : pi, tpi, fpi, eps4, eps8, eps12, & ELECTRON_SI, BOHR_RADIUS_SI, AMU_SI, C_SI, & EPSNOUGHT_SI, AMU_RY, RY_TO_CMM1, RY_TO_THZ !number of atoms integer, intent(in) :: nat !electronic part of the permittivity real(DP), intent(in) :: eps0(3,3) !displacement eigenvectors complex(DP), intent(in) :: z(3*nat,3*nat) !born effective charges real(DP), intent(in) :: zstar(3,3,nat) !square of the phonon frequencies real(DP), intent(in) :: w2(3*nat) !cell volume real(DP), intent(in) :: omega !calculate effective plasma frequencies logical, intent(in) :: lplasma !mode index integer :: imode !atom index integer :: iat !atom vector component index integer :: iat_component !Cartesian direction indices integer :: i, j !mode effective charge real(DP) :: meffc(3) !total effective plasma frequency real(DP) :: weff_tot !polar mode contribution to the permittivity real(DP) :: deps(3,3) !combined permittivity real(DP) :: eps_new(3,3) !Conversion factor for plasma frequency from Rydberg atomic units to SI real(DP) :: plasma_frequency_si !Conversion factor for permittivity from Rydberg atomic units to SI real(DP) :: permittivity_si ! some compiler do not like SQRT in initialization expressions plasma_frequency_si = ELECTRON_SI/sqrt(EPSNOUGHT_SI*BOHR_RADIUS_SI**3*AMU_SI) permittivity_si = plasma_frequency_si**2 / (fpi * pi) IF (lplasma) THEN WRITE(6,*) WRITE(6,'("# mode freq Z~*_x Z~*_y Z~*_z & & W_eff deps")') WRITE(6,'("# [cm^-1] [e*Bohr/sqrt(2)] & & [cm^-1] [C^2/J*m^2]")') END IF eps_new=eps0 !Calculate contributions by mode DO imode = 1,3*nat ! Calculate the mode effective charge meffc = 0.0d0 DO i = 1 , 3 DO iat = 1 , nat DO j = 1, 3 iat_component = 3*(iat-1) + j ! Equation (3) of Finnie and Rabe ! Rydberg units = (e / sqrt(2)) * Bohr meffc(i) = meffc(i) + zstar(i,j,iat)*z(iat_component,imode)* & sqrt(AMU_RY) END DO END DO END DO ! Calculate the polar mode contribution to the permittivity deps = 0.0d0 ! Use only hard modes (frequency^2 > 10^-8 Ry) IF (w2(imode) > eps8) THEN DO i = 1 , 3 DO j = 1 , 3 ! Equation (2) of Finnie and Rabe deps(i,j) = (permittivity_si*eps12**2/omega)*meffc(i)*meffc(j) / & (w2(imode)*RY_TO_THZ**2) END DO END DO END IF ! Add polar mode contribution to the total permittivity DO i = 1 , 3 DO j = 1 , 3 eps_new(i,j) = eps_new(i,j) + deps(i,j) END DO END DO IF (lplasma) THEN ! Calculate the total effective plasma frequency for the mode weff_tot = 0.0d0 DO j = 1, 3 weff_tot = weff_tot + meffc(j)*meffc(j) END DO ! Rydberg units = (e / sqrt(2)) / (Bohr * sqrt(2*m_e)) weff_tot = sqrt(weff_tot/omega)/tpi !Mode frequency [units of sqrt(Ry)]) freq = sqrt(abs(w2(imode))) IF (w2(imode) < 0.0_DP) freq = -freq !write out mode index, mode effective charges, ! mode contribution to permittivity, mode plasma frequency WRITE(6,'(i5,6f14.6)') imode,freq*RY_TO_CMM1,meffc(1),meffc(2),meffc(3), & weff_tot*plasma_frequency_si*eps12*(RY_TO_CMM1 / RY_TO_THZ), & (weff_tot*plasma_frequency_si*eps12)**2/(w2(imode)*RY_TO_THZ**2) END IF END DO WRITE(6,*) WRITE(6,'("Electronic dielectric permittivity tensor (F/m units)")') WRITE(6,'(5x,3f12.6)') eps0(1,:) WRITE(6,'(5x,3f12.6)') eps0(2,:) WRITE(6,'(5x,3f12.6)') eps0(3,:) WRITE(6,*) WRITE(6,'(" ... with zone-center polar mode contributions")') WRITE(6,'(5x,3f12.6)') eps_new(1,:) WRITE(6,'(5x,3f12.6)') eps_new(2,:) WRITE(6,'(5x,3f12.6)') eps_new(3,:) WRITE(6,*) end subroutine polar_mode_permittivity PHonon/PH/solve_linter.f900000644000175000017500000006016012341332530013672 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE solve_linter (irr, imode0, npe, drhoscf) !----------------------------------------------------------------------- ! ! Driver routine for the solution of the linear system which ! defines the change of the wavefunction due to a lattice distorsion ! It performs the following tasks: ! a) computes the bare potential term Delta V | psi > ! and an additional term in the case of US pseudopotentials ! b) adds to it the screening term Delta V_{SCF} | psi > ! c) applies P_c^+ (orthogonalization to valence states) ! d) calls cgsolve_all to solve the linear system ! e) computes Delta rho, Delta V_{SCF} and symmetrizes them ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE io_global, ONLY : stdout, ionode USE io_files, ONLY : prefix, iunigk, diropn USE check_stop, ONLY : check_stop_now USE wavefunctions_module, ONLY : evc USE constants, ONLY : degspin USE cell_base, ONLY : at, tpiba2 USE klist, ONLY : lgauss, degauss, ngauss, xk, wk USE gvect, ONLY : g USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts, tg_cgather USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE spin_orb, ONLY : domag USE wvfct, ONLY : nbnd, npw, npwx, igk,g2kin, et USE scf, ONLY : rho USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : upf, nhm, nh USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE paw_variables, ONLY : okpaw USE paw_onecenter, ONLY : paw_dpotential USE paw_symmetry, ONLY : paw_dusymmetrize, paw_dumqsymmetrize USE buffers, ONLY : save_buffer, get_buffer USE control_ph, ONLY : rec_code, niter_ph, nmix_ph, tr2_ph, & alpha_pv, lgamma, lgamma_gamma, convt, & nbnd_occ, alpha_mix, rec_code_read, & where_rec, flmixdpot, ext_recover USE el_phon, ONLY : elph USE nlcc_ph, ONLY : nlcc_any USE units_ph, ONLY : iudrho, lrdrho, iudwf, lrdwf, iubar, lrbar, & iuwfc, lrwfc, iudvscf, iuint3paw, lint3paw USE output, ONLY : fildrho, fildvscf USE phus, ONLY : int3_paw, becsumort USE eqv, ONLY : dvpsi, dpsi, evq, eprec USE qpoint, ONLY : xq, npwq, igkq, nksq, ikks, ikqs USE modes, ONLY : npertx, npert, u, t, irotmq, tmq, & minus_q, nsymq, rtau USE recover_mod, ONLY : read_rec, write_rec ! used to write fildrho: USE dfile_autoname, ONLY : dfile_name USE save_ph, ONLY : tmp_dir_save ! used oly to write the restart file USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm, ntask_groups, me_bgrp USE mp, ONLY : mp_sum USE efermi_shift, ONLY : ef_shift, ef_shift_paw, def implicit none integer :: irr, npe, imode0 ! input: the irreducible representation ! input: the number of perturbation ! input: the position of the modes complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe) ! output: the change of the scf charge real(DP) , allocatable :: h_diag (:,:) ! h_diag: diagonal part of the Hamiltonian real(DP) :: thresh, anorm, averlt, dr2 ! thresh: convergence threshold ! anorm : the norm of the error ! averlt: average number of iterations ! dr2 : self-consistency error real(DP) :: dos_ef, weight, aux_avg (2) ! Misc variables for metals ! dos_ef: density of states at Ef complex(DP), allocatable, target :: dvscfin(:,:,:) ! change of the scf potential complex(DP), pointer :: dvscfins (:,:,:) ! change of the scf potential (smooth part only) complex(DP), allocatable :: drhoscfh (:,:,:), dvscfout (:,:,:) ! change of rho / scf potential (output) ! change of scf potential (output) complex(DP), allocatable :: ldos (:,:), ldoss (:,:), mixin(:), mixout(:), & dbecsum (:,:,:,:), dbecsum_nc(:,:,:,:,:), aux1 (:,:), tg_dv(:,:), & tg_psic(:,:), aux2(:,:) ! Misc work space ! ldos : local density of states af Ef ! ldoss: as above, without augmentation charges ! dbecsum: the derivative of becsum REAL(DP), allocatable :: becsum1(:,:,:) logical :: conv_root, & ! true if linear system is converged exst, & ! used to open the recover file lmetq0 ! true if xq=(0,0,0) in a metal integer :: kter, & ! counter on iterations iter0, & ! starting iteration ipert, & ! counter on perturbations ibnd, & ! counter on bands iter, & ! counter on iterations lter, & ! counter on iterations of linear system ltaver, & ! average counter lintercall, & ! average number of calls to cgsolve_all ik, ikk, & ! counter on k points ikq, & ! counter on k+q points ig, & ! counter on G vectors ndim, & is, & ! counter on spin polarizations nrec, & ! the record number for dvpsi and dpsi ios, & ! integer variable for I/O control incr, & ! used for tg v_siz, & ! size of the potential ipol, & ! counter on polarization mode ! mode index integer :: iq_dummy real(DP) :: tcpu, get_clock ! timing variables character(len=256) :: filename external ch_psi_all, cg_psi ! IF (rec_code_read > 20 ) RETURN call start_clock ('solve_linter') ! ! This routine is task group aware ! IF ( ntask_groups > 1 ) dffts%have_task_groups=.TRUE. allocate (dvscfin ( dfftp%nnr , nspin_mag , npe)) if (doublegrid) then allocate (dvscfins (dffts%nnr , nspin_mag , npe)) else dvscfins => dvscfin endif allocate (drhoscfh ( dfftp%nnr, nspin_mag , npe)) allocate (dvscfout ( dfftp%nnr, nspin_mag , npe)) allocate (dbecsum ( (nhm * (nhm + 1))/2 , nat , nspin_mag , npe)) IF (okpaw) THEN allocate (mixin(dfftp%nnr*nspin_mag*npe+(nhm*(nhm+1)*nat*nspin_mag*npe)/2) ) allocate (mixout(dfftp%nnr*nspin_mag*npe+(nhm*(nhm+1)*nat*nspin_mag*npe)/2) ) mixin=(0.0_DP,0.0_DP) ENDIF IF (noncolin) allocate (dbecsum_nc (nhm,nhm, nat , nspin , npe)) allocate (aux1 ( dffts%nnr, npol)) allocate (h_diag ( npwx*npol, nbnd)) allocate (aux2(npwx*npol, nbnd)) incr=1 IF ( dffts%have_task_groups ) THEN ! v_siz = dffts%tg_nnr * dffts%nogrp ALLOCATE( tg_dv ( v_siz, nspin_mag ) ) ALLOCATE( tg_psic( v_siz, npol ) ) incr = dffts%nogrp ! ENDIF ! if (rec_code_read == 10.AND.ext_recover) then ! restart from Phonon calculation IF (okpaw) THEN CALL read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh, dbecsum) IF (convt) THEN CALL PAW_dpotential(dbecsum,rho%bec,int3_paw,npe) ELSE CALL setmixout(npe*dfftp%nnr*nspin_mag,& (nhm*(nhm+1)*nat*nspin_mag*npe)/2,mixin,dvscfin,dbecsum,ndim,-1) ENDIF ELSE CALL read_rec(dr2, iter0, npe, dvscfin, dvscfins, drhoscfh) ENDIF rec_code=0 else iter0 = 0 convt =.FALSE. where_rec='no_recover' endif IF (ionode .AND. fildrho /= ' ') THEN INQUIRE (UNIT = iudrho, OPENED = exst) IF (exst) CLOSE (UNIT = iudrho, STATUS='keep') filename = dfile_name(xq, at, fildrho, TRIM(tmp_dir_save)//prefix, generate=.true., index_q=iq_dummy) CALL diropn (iudrho, filename, lrdrho, exst) END IF IF (convt) GOTO 155 ! ! if q=0 for a metal: allocate and compute local DOS at Ef ! lmetq0 = lgauss.and.lgamma if (lmetq0) then allocate ( ldos ( dfftp%nnr , nspin_mag) ) allocate ( ldoss( dffts%nnr , nspin_mag) ) allocate (becsum1 ( (nhm * (nhm + 1))/2 , nat , nspin_mag)) call localdos_paw ( ldos , ldoss , becsum1, dos_ef ) IF (.NOT.okpaw) deallocate(becsum1) endif ! ! ! In this case it has recovered after computing the contribution ! to the dynamical matrix. This is a new iteration that has to ! start from the beginning. ! IF (iter0==-1000) iter0=0 ! ! The outside loop is over the iterations ! do kter = 1, niter_ph iter = kter + iter0 ltaver = 0 lintercall = 0 drhoscf(:,:,:) = (0.d0, 0.d0) dbecsum(:,:,:,:) = (0.d0, 0.d0) IF (noncolin) dbecsum_nc = (0.d0, 0.d0) ! if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_linter', 'reading igk', abs (ios) ) endif if (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) if (.not.lgamma.and.nksq.gt.1) then read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('solve_linter', 'reading igkq', abs (ios) ) endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! reads unperturbed wavefuctions psi(k) and psi(k+q) ! if (nksq.gt.1) then if (lgamma) then call get_buffer (evc, lrwfc, iuwfc, ikk) else call get_buffer (evc, lrwfc, iuwfc, ikk) call get_buffer (evq, lrwfc, iuwfc, ikq) endif endif ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ikq) + g (1, igkq(ig)) ) **2 + & (xk (2,ikq) + g (2, igkq(ig)) ) **2 + & (xk (3,ikq) + g (3, igkq(ig)) ) **2 ) * tpiba2 enddo h_diag=0.d0 do ibnd = 1, nbnd_occ (ikk) do ig = 1, npwq h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo IF (noncolin) THEN do ig = 1, npwq h_diag(ig+npwx,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo END IF enddo ! ! diagonal elements of the unperturbed hamiltonian ! do ipert = 1, npe mode = imode0 + ipert nrec = (ipert - 1) * nksq + ik ! ! and now adds the contribution of the self consistent term ! if (where_rec =='solve_lint'.or.iter>1) then ! ! After the first iteration dvbare_q*psi_kpoint is read from file ! call get_buffer (dvpsi, lrbar, iubar, nrec) ! ! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint ! dvscf_q from previous iteration (mix_potential) ! call start_clock ('vpsifft') IF ( ntask_groups > 1 ) dffts%have_task_groups=.TRUE. IF( dffts%have_task_groups ) THEN IF (noncolin) THEN CALL tg_cgather( dffts, dvscfins(:,1,ipert), & tg_dv(:,1)) IF (domag) THEN DO ipol=2,4 CALL tg_cgather( dffts, dvscfins(:,ipol,ipert), & tg_dv(:,ipol)) ENDDO ENDIF ELSE CALL tg_cgather( dffts, dvscfins(:,current_spin,ipert), & tg_dv(:,1)) ENDIF ENDIF aux2=(0.0_DP,0.0_DP) do ibnd = 1, nbnd_occ (ikk), incr IF( dffts%have_task_groups ) THEN call cft_wave_tg (evc, tg_psic, 1, v_siz, ibnd, & nbnd_occ (ikk) ) call apply_dpot(v_siz, tg_psic, tg_dv, 1) call cft_wave_tg (aux2, tg_psic, -1, v_siz, ibnd, & nbnd_occ (ikk)) ELSE call cft_wave (evc (1, ibnd), aux1, +1) call apply_dpot(dffts%nnr,aux1, dvscfins(1,1,ipert), current_spin) call cft_wave (aux2 (1, ibnd), aux1, -1) ENDIF enddo dvpsi=dvpsi+aux2 dffts%have_task_groups=.FALSE. call stop_clock ('vpsifft') ! ! In the case of US pseudopotentials there is an additional ! selfconsist term which comes from the dependence of D on ! V_{eff} on the bare change of the potential ! call adddvscf (ipert, ik) else ! ! At the first iteration dvbare_q*psi_kpoint is calculated ! and written to file ! call dvqpsi_us (ik, u (1, mode),.false. ) call save_buffer (dvpsi, lrbar, iubar, nrec) endif ! ! Ortogonalize dvpsi to valence states: ps = ! Apply -P_c^+. ! CALL orthogonalize(dvpsi, evq, ikk, ikq, dpsi, npwq) ! if (where_rec=='solve_lint'.or.iter > 1) then ! ! starting value for delta_psi is read from iudwf ! call get_buffer( dpsi, lrdwf, iudwf, nrec) ! ! threshold for iterative solution of the linear system ! thresh = min (1.d-1 * sqrt (dr2), 1.d-2) else ! ! At the first iteration dpsi and dvscfin are set to zero ! dpsi(:,:) = (0.d0, 0.d0) dvscfin (:, :, ipert) = (0.d0, 0.d0) ! ! starting threshold for iterative solution of the linear system ! thresh = 1.0d-2 endif ! ! iterative solution of the linear system (H-eS)*dpsi=dvpsi, ! dvpsi=-P_c^+ (dvbare+dvscf)*psi , dvscf fixed. ! conv_root = .true. call cgsolve_all (ch_psi_all, cg_psi, et(1,ikk), dvpsi, dpsi, & h_diag, npwx, npwq, thresh, ik, lter, conv_root, & anorm, nbnd_occ(ikk), npol ) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, '(5x,"kpoint",i4," ibnd",i4, & & " solve_linter: root not converged ",es10.3)') & & ik , ibnd, anorm ! ! writes delta_psi on iunit iudwf, k=kpoint, ! ! if (nksq.gt.1 .or. npert(irr).gt.1) call save_buffer (dpsi, lrdwf, iudwf, nrec) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! weight = wk (ikk) IF (noncolin) THEN call incdrhoscf_nc(drhoscf(1,1,ipert),weight,ik, & dbecsum_nc(1,1,1,1,ipert), dpsi) ELSE call incdrhoscf (drhoscf(1,current_spin,ipert), weight, ik, & dbecsum(1,1,current_spin,ipert), dpsi) END IF ! on perturbations enddo ! on k-points enddo ! ! The calculation of dbecsum is distributed across processors (see addusdbec) ! Sum over processors the contributions coming from each slice of bands ! IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_bgrp_comm ) ELSE call mp_sum ( dbecsum, intra_bgrp_comm ) ENDIF if (doublegrid) then do is = 1, nspin_mag do ipert = 1, npe call cinterpolate (drhoscfh(1,is,ipert), drhoscf(1,is,ipert), 1) enddo enddo else call zcopy (npe*nspin_mag*dfftp%nnr, drhoscf, 1, drhoscfh, 1) endif ! ! In the noncolinear, spin-orbit case rotate dbecsum ! IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, npe) ! ! Now we compute for all perturbations the total charge and potential ! call addusddens (drhoscfh, dbecsum, imode0, npe, 0) ! ! Reduce the delta rho across pools ! call mp_sum ( drhoscf, inter_pool_comm ) call mp_sum ( drhoscfh, inter_pool_comm ) IF (okpaw) call mp_sum ( dbecsum, inter_pool_comm ) ! ! q=0 in metallic case deserve special care (e_Fermi can shift) ! IF (okpaw) THEN IF (lmetq0) & call ef_shift_paw (drhoscfh, dbecsum, ldos, ldoss, becsum1, & dos_ef, irr, npe, .false.) DO ipert=1,npe dbecsum(:,:,:,ipert)=2.0_DP *dbecsum(:,:,:,ipert) & +becsumort(:,:,:,imode0+ipert) ENDDO ELSE IF (lmetq0) call ef_shift(drhoscfh,ldos,ldoss,dos_ef,irr,npe,.false.) ENDIF ! ! After the loop over the perturbations we have the linear change ! in the charge density for each mode of this representation. ! Here we symmetrize them ... ! IF (.not.lgamma_gamma) THEN call psymdvscf (npe, irr, drhoscfh) IF ( noncolin.and.domag ) & CALL psym_dmag( npe, irr, drhoscfh) IF (okpaw) THEN IF (minus_q) CALL PAW_dumqsymmetrize(dbecsum,npe,irr, & npertx,irotmq,rtau,xq,tmq) CALL & PAW_dusymmetrize(dbecsum,npe,irr,npertx,nsymq,rtau,xq,t) END IF ENDIF ! ! ... save them on disk and ! compute the corresponding change in scf potential ! do ipert = 1, npe if (fildrho.ne.' ') then call davcio_drho (drhoscfh(1,1,ipert), lrdrho, iudrho, imode0+ipert, +1) ! close(iudrho) endif call zcopy (dfftp%nnr*nspin_mag,drhoscfh(1,1,ipert),1,dvscfout(1,1,ipert),1) call dv_of_drho (imode0+ipert, dvscfout(1,1,ipert), .true.) enddo ! ! And we mix with the old potential ! IF (okpaw) THEN ! ! In this case we mix also dbecsum ! call setmixout(npe*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*npe)/2, & mixout, dvscfout, dbecsum, ndim, -1 ) call mix_potential (2*npe*dfftp%nnr*nspin_mag+2*ndim, & mixout, mixin, & alpha_mix(kter), dr2, npe*tr2_ph/npol, iter, & nmix_ph, flmixdpot, convt) call setmixout(npe*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*npe)/2, & mixin, dvscfin, dbecsum, ndim, 1 ) if (lmetq0.and.convt) & call ef_shift_paw (drhoscf, dbecsum, ldos, ldoss, becsum1, & dos_ef, irr, npe, .true.) ELSE call mix_potential (2*npe*dfftp%nnr*nspin_mag, dvscfout, dvscfin, & alpha_mix(kter), dr2, npe*tr2_ph/npol, iter, & nmix_ph, flmixdpot, convt) if (lmetq0.and.convt) & call ef_shift (drhoscf, ldos, ldoss, dos_ef, irr, npe, .true.) ENDIF ! check that convergent have been reached on ALL processors in this image CALL check_all_convt(convt) if (doublegrid) then do ipert = 1, npe do is = 1, nspin_mag call cinterpolate (dvscfin(1,is,ipert), dvscfins(1,is,ipert), -1) enddo enddo endif ! ! calculate here the change of the D1-~D1 coefficients due to the phonon ! perturbation ! IF (okpaw) CALL PAW_dpotential(dbecsum,rho%bec,int3_paw,npe) ! ! with the new change of the potential we compute the integrals ! of the change of potential and Q ! call newdq (dvscfin, npe) #ifdef __MPI aux_avg (1) = DBLE (ltaver) aux_avg (2) = DBLE (lintercall) call mp_sum ( aux_avg, inter_pool_comm ) averlt = aux_avg (1) / aux_avg (2) #else averlt = DBLE (ltaver) / lintercall #endif tcpu = get_clock ('PHONON') WRITE( stdout, '(/,5x," iter # ",i3," total cpu time :",f8.1, & & " secs av.it.: ",f5.1)') iter, tcpu, averlt dr2 = dr2 / npe WRITE( stdout, '(5x," thresh=",es10.3, " alpha_mix = ",f6.3, & & " |ddv_scf|^2 = ",es10.3 )') thresh, alpha_mix (kter) , dr2 ! ! Here we save the information for recovering the run from this poin ! CALL flush_unit( stdout ) ! rec_code=10 IF (okpaw) THEN CALL write_rec('solve_lint', irr, dr2, iter, convt, npe, & dvscfin, drhoscfh, dbecsum) ELSE CALL write_rec('solve_lint', irr, dr2, iter, convt, npe, & dvscfin, drhoscfh) ENDIF if (check_stop_now()) call stop_smoothly_ph (.false.) if (convt) goto 155 enddo 155 iter0=0 ! ! A part of the dynamical matrix requires the integral of ! the self consistent change of the potential and the variation of ! the charge due to the displacement of the atoms. ! We compute it here. ! if (convt) then call drhodvus (irr, imode0, dvscfin, npe) if (fildvscf.ne.' ') then do ipert = 1, npe if(lmetq0) then dvscfin(:,:,ipert) = dvscfin(:,:,ipert)-def(ipert) if (doublegrid) dvscfins(:,:,ipert) = dvscfins(:,:,ipert)-def(ipert) endif call davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, & imode0 + ipert, +1 ) IF (okpaw.AND.me_bgrp==0) CALL davcio( int3_paw(:,:,ipert,:,:), lint3paw, & iuint3paw, imode0+ipert, + 1 ) end do if (elph) call elphel (irr, npe, imode0, dvscfins) end if endif if (convt.and.nlcc_any) call addnlcc (imode0, drhoscfh, npe) if (allocated(ldoss)) deallocate (ldoss) if (allocated(ldos)) deallocate (ldos) deallocate (h_diag) deallocate (aux1) deallocate (dbecsum) IF (okpaw) THEN if (allocated(becsum1)) deallocate (becsum1) deallocate (mixin) deallocate (mixout) ENDIF IF (noncolin) deallocate (dbecsum_nc) deallocate (dvscfout) deallocate (drhoscfh) if (doublegrid) deallocate (dvscfins) deallocate (dvscfin) deallocate(aux2) IF ( ntask_groups > 1) dffts%have_task_groups=.TRUE. IF ( dffts%have_task_groups ) THEN DEALLOCATE( tg_dv ) DEALLOCATE( tg_psic ) ENDIF dffts%have_task_groups=.FALSE. call stop_clock ('solve_linter') END SUBROUTINE solve_linter SUBROUTINE setmixout(in1, in2, mix, dvscfout, dbecsum, ndim, flag ) USE kinds, ONLY : DP USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: in1, in2, flag, ndim, startb, lastb COMPLEX(DP) :: mix(in1+in2), dvscfout(in1), dbecsum(in2) CALL divide (intra_bgrp_comm, in2, startb, lastb) ndim=lastb-startb+1 IF (flag==-1) THEN mix(1:in1)=dvscfout(1:in1) mix(in1+1:in1+ndim)=dbecsum(startb:lastb) ELSE dvscfout(1:in1)=mix(1:in1) dbecsum=(0.0_DP,0.0_DP) dbecsum(startb:lastb)=mix(in1+1:in1+ndim) CALL mp_sum(dbecsum, intra_bgrp_comm) ENDIF END SUBROUTINE setmixout SUBROUTINE check_all_convt(convt) USE mp, ONLY : mp_sum USE mp_images, ONLY : nproc_image, me_image, intra_image_comm IMPLICIT NONE LOGICAL,INTENT(in) :: convt INTEGER,ALLOCATABLE :: convt_check(:) ! IF(nproc_image==1) RETURN ! ALLOCATE(convt_check(nproc_image+1)) ! convt_check = 1 IF(convt) convt_check(me_image+1) = 0 ! CALL mp_sum(convt_check, intra_image_comm) !CALL mp_sum(ios, inter_pool_comm) !CALL mp_sum(ios, intra_bgrp_comm) ! ! convt = ALL(convt_check==0) IF(ANY(convt_check==0).and..not.ALL(convt_check==0) ) THEN CALL errore('check_all_convt', 'Only some processors converged: '& &' something is wrong with solve_linter', 1) ENDIF ! DEALLOCATE(convt_check) RETURN ! END SUBROUTINE PHonon/PH/q2qstar.f900000644000175000017500000002032312341332530012557 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! ! A small utility that read the first q from a dynamical matrix file (either xml or plain text), ! recomputes the system symmetry (starting from the lattice) and generates the star of q. ! ! Useful for debugging and for producing the star of the wannier-phonon code output. ! ! Syntax: ! q2qstar.x filein [fileout] ! ! fileout default: filein.rot (old format) or filein.rot.xml (new format) ! !---------------------------------------------------------------------------- PROGRAM Q2QSTAR !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry USE parameters, ONLY : ntypx USE mp, ONLY : mp_bcast USE mp_global, ONLY : mp_startup, mp_global_end USE mp_world, ONLY : world_comm USE io_global, ONLY : ionode_id, ionode, stdout USE environment, ONLY : environment_start, environment_end ! symmetry USE symm_base, ONLY : s, invs, nsym, find_sym, set_sym_bl, irt, ftau, copy_sym, nrot, inverse_s ! small group symmetry USE modes, ONLY : rtau, nsymq, minus_q, irotmq, gi, gimq ! for reading the dyn.mat. USE cell_base, ONLY : at, bg, celldm, ibrav, omega USE ions_base, ONLY : nat, ityp, ntyp => nsp, atm, tau, amass ! as above, unused here USE control_ph, ONLY : xmldyn USE noncollin_module, ONLY : m_loc, nspin_mag ! USE dynmat, ONLY : w2 ! ! for non-xml file only: USE dynamicalq, ONLY : dq_phiq => phiq, dq_tau => tau, dq_ityp => ityp, zeu ! fox xml files only USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail, & write_dyn_mat_header ! IMPLICIT NONE ! CHARACTER(len=7),PARAMETER :: CODE="Q2QSTAR" CHARACTER(len=256) :: fildyn, filout INTEGER :: ierr, nargs ! INTEGER :: nqs, isq (48), imq, nqq REAL(DP) :: sxq(3, 48), xq(3), xqs(3,48), epsil(3,3) ! LOGICAL :: sym(48), lrigid LOGICAL, EXTERNAL :: has_xml ! COMPLEX(DP),ALLOCATABLE :: phi(:,:,:,:), d2(:,:) INTEGER :: i,j, icar,jcar, na,nb INTEGER :: iargc ! intrinsic function ! NAMELIST / input / fildyn ! CALL mp_startup() CALL environment_start(CODE) ! nargs = iargc() IF(nargs < 1) CALL errore(CODE, 'Argument is missing! Syntax: "q2qstar dynfile [outfile]"', 1) ! CALL getarg(1, fildyn) CALL mp_bcast(fildyn, ionode_id,world_comm) ! ! check input IF (fildyn == ' ') CALL errore (CODE,' bad fildyn',1) xmldyn=has_xml(fildyn) ! ! set up output IF (nargs > 1) THEN CALL getarg(2, filout) ELSE filout = TRIM(fildyn)//".rot" ENDIF CALL mp_bcast(filout, ionode_id,world_comm) ! ! ######################### reading ######################### XML_FORMAT_READ : & IF (xmldyn) THEN ! read params CALL read_dyn_mat_param(fildyn,ntyp,nat) ALLOCATE(m_loc(3,nat)) ALLOCATE(tau(3,nat)) ALLOCATE(ityp(nat)) ALLOCATE(zeu(3,3,nat)) ALLOCATE(phi(3,3,nat,nat)) ! read system information CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, lrigid, epsil, zeu ) ! read dyn.mat. CALL read_dyn_mat(nat,1,xq,phi) ! close file CALL read_dyn_mat_tail(nat) ! ELSE XML_FORMAT_READ ! open file IF (ionode)OPEN (unit=1, file=fildyn,status='old',form='formatted',iostat=ierr) CALL mp_bcast(ierr, ionode_id,world_comm) IF (ierr /= 0) CALL errore(CODE,'file '//TRIM(fildyn)//' missing!',1) ! read everything, this use global variables ntyp = ntypx CALL read_dyn_from_file (nqs, xqs, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass) ! IF (ionode) CLOSE(unit=1) ! xq = xqs(:,1) ALLOCATE(phi(3,3,nat,nat)) ALLOCATE(tau(3,nat)) ALLOCATE(ityp(nat)) phi = dq_phiq(:,:,:,:,1) tau = dq_tau ityp = dq_ityp !zeu = dq_zeu ! note: zeu from dynamicalq is a real(dp) array, zeu from control_ph is a flag (logical) amass = amass/amu_ry ! ENDIF XML_FORMAT_READ ! ! regenerate the lattice CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) at = at / celldm(1) ! bring at in units of alat CALL volume(celldm(1),at(1,1),at(1,2),at(1,3),omega) CALL recips(at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) ! ! IF( nqs > 1) CALL errore(CODE, 'This code can in principle read dyn.mat. with the star of q, but it makes no sense', 1) WRITE(stdout,'(//,5x,a,3f14.9/)') "Dynamical matrix at q =", xq ! ! ######################### symmetry setup ######################### ! ~~~~~~~~ setup bravais lattice symmetry ~~~~~~~~ CALL set_sym_bl ( ) WRITE(stdout, '(5x,a,i3)') "Symmetries of bravais lattice: ", nrot ! ! ~~~~~~~~ setup crystal symmetry ~~~~~~~~ CALL find_sym ( nat, tau, ityp, 6,6,6, .false., m_loc ) WRITE(stdout, '(5x,a,i3)') "Symmetries of crystal: ", nsym ! ! ~~~~~~~~ setup small group of q symmetry ~~~~~~~~ ! part 1: call smallg_q and the copy_sym, minus_q = .true. sym = .false. sym(1:nsym) = .true. CALL smallg_q(xq, 0, at, bg, nsym, s, ftau, sym, minus_q) nsymq = copy_sym(nsym, sym) ! recompute the inverses as the order of sym.ops. has changed CALL inverse_s ( ) ! part 2: this computes gi, gimq call set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) WRITE(stdout, '(5x,a,i3)') "Symmetries of small group of q:", nsymq IF(minus_q) WRITE(stdout, '(10x,a)') "in addition sym. q -> -q+G:" ! ! finally this does some of the above again and also computes rtau... ALLOCATE(rtau( 3, 48, nat)) CALL sgam_ph_new(at, bg, nsym, s, irt, tau, rtau, nat) ! ! ######################### star of q ######################### do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo CALL symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, & irotmq, minus_q) do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, + 1) enddo enddo ! CALL star_q(xq, at, bg, nsym, s, invs, nqs, sxq, isq, imq, .true. ) ! XML_FORMAT_WRITE : & IF (xmldyn) THEN nqq=nqs IF (imq==0) nqq=2*nqs ! IF (lgamma.AND.done_epsil.AND.done_zeu) THEN ! CALL write_dyn_mat_header( fildyn, ntyp, nat, ibrav, nspin_mag, & ! celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, & ! nqq, epsilon, zstareu, lraman, ramtns) ! ELSE CALL write_dyn_mat_header( filout, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau,ityp,m_loc,nqq) ! ENDIF ELSE XML_FORMAT_WRITE OPEN (unit=1, file=filout,status='unknown',form='formatted',iostat=ierr) IF (ierr /= 0) CALL errore(CODE,'opening output file',1) CALL write_old_dyn_mat_head(1) ENDIF XML_FORMAT_WRITE ! ! repack phi to 3*nat,3*nat so that it can be repacked and then rerepacked again in q2qstar_ph ALLOCATE(d2(3*nat, 3*nat)) DO i = 1, 3 * nat na = (i - 1) / 3 + 1 icar = i - 3 * (na - 1) DO j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcar = j - 3 * (nb - 1) d2 (i, j) = phi(icar, jcar, na, nb) ENDDO ENDDO ! CALL q2qstar_ph (d2, at, bg, nat, nsym, s, invs, irt, rtau, & nqs, sxq, isq, imq, 1) ALLOCATE(w2(3*nat)) CALL dyndia (xq, 3*nat, nat, ntyp, ityp, amass, 1, d2, w2) IF (.not.xmldyn) THEN WRITE(1, '(/,3a,/)') "File generated with q2qstar.x from '", TRIM(fildyn), "'" ! <-- to prevent crash with old versions of q2r.x CLOSE(1) ENDIF ! DEALLOCATE(phi, d2, w2) DEALLOCATE(rtau, tau, ityp) IF( .not.xmldyn ) DEALLOCATE(dq_phiq, dq_tau, dq_ityp, zeu) ! from read_dyn_from_file IF( xmldyn) DEALLOCATE(zeu, m_loc) DEALLOCATE(irt) ! from symm_base !---------------------------------------------------------------------------- END PROGRAM Q2QSTAR !---------------------------------------------------------------------------- ! PHonon/PH/ef_shift.f900000644000175000017500000002461412341332530012760 0ustar mbamba! ! Copyright (C) 2001-2014 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . MODULE efermi_shift USE kinds, ONLY : DP REAL(DP),SAVE,PUBLIC :: def(3) ! the change of the Fermi energy for each pert. ! NB: def(3) should be def (npertx), but it is used only at Gamma ! where the dimension of irreps never exceeds 3 CONTAINS !----------------------------------------------------------------------- subroutine ef_shift (drhoscf, ldos, ldoss, dos_ef, irr, npe, flag) !----------------------------------------------------------------------- ! This routine takes care of the effects of a shift of Ef, due to the ! perturbation, that can take place in a metal at q=0 ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : omega USE fft_base, ONLY : dfftp, dffts USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : gg, nl USE buffers, ONLY : get_buffer, save_buffer USE lsda_mod, ONLY : nspin USE wvfct, ONLY : npw, npwx, et USE klist, ONLY : degauss, ngauss, ngk USE ener, ONLY : ef USE noncollin_module, ONLY : noncolin, npol, nspin_mag, nspin_lsda ! modules from phcom USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ, lgamma_gamma USE units_ph, ONLY : lrwfc, iuwfc, lrdwf, iudwf USE eqv, ONLY : dpsi USE modes, ONLY : npert USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none ! ! input/output variables ! integer :: npe ! input: the number of perturbation complex(DP) :: drhoscf(dfftp%nnr,nspin_mag,npe), & ldos(dfftp%nnr,nspin_mag), ldoss(dffts%nnr,nspin_mag) ! inp/out:the change of the charge ! inp: local DOS at Ef ! inp: local DOS at Ef without augme real(DP) :: dos_ef ! inp: density of states at Ef integer :: irr ! inp: index of the current irr. rep. logical :: flag ! inp: if true the eigenfunctions are updated ! ! local variables ! !--> these quantities may be complex since perturbation may be complex(DP) :: delta_n, wfshift ! the change in electron number ! the shift coefficient for the wavefunction real(DP), external :: w0gauss ! the smeared delta function integer :: ibnd, ik, is, ipert, nrec, ikrec ! counter on occupied bands ! counter on k-point ! counter on spin polarizations ! counter on perturbations ! record number ! record position of wfc at k ! auxiliary for spin ! ! determines Fermi energy shift (such that each pertubation is neutral) ! call start_clock ('ef_shift') if (.not.flag) then WRITE( stdout, * ) do ipert = 1, npert (irr) delta_n = (0.d0, 0.d0) do is = 1, nspin_lsda CALL fwfft ('Dense', drhoscf(:,is,ipert), dfftp) if (gg(1).lt.1.0d-8) delta_n = delta_n + omega*drhoscf(nl(1),is,ipert) CALL invfft ('Dense', drhoscf(:,is,ipert), dfftp) enddo call mp_sum ( delta_n, intra_bgrp_comm ) def (ipert) = - delta_n / dos_ef enddo ! ! symmetrizes the Fermi energy shift ! if (.not.lgamma_gamma) call sym_def (def, irr) WRITE( stdout, '(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)')& (ipert, def (ipert) , ipert = 1, npert (irr) ) ! ! corrects the density response accordingly... ! do ipert = 1, npert (irr) call zaxpy (dfftp%nnr*nspin_mag, def(ipert), ldos, 1, drhoscf(1,1,ipert), 1) enddo else ! ! does the same for perturbed wfc ! do ik = 1, nksq npw = ngk (ik) ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! ikrec = ik if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ikrec) ! ! reads delta_psi from iunit iudwf, k=kpoint ! do ipert = 1, npert (irr) nrec = (ipert - 1) * nksq + ik if (nksq.gt.1.or.npert(irr).gt.1) & call get_buffer(dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ (ik) wfshift = 0.5d0 * def(ipert) * & w0gauss( (ef-et(ibnd,ik))/degauss, ngauss) / degauss IF (noncolin) THEN call zaxpy (npwx*npol,wfshift,evc(1,ibnd),1,dpsi(1,ibnd),1) ELSE call zaxpy (npw, wfshift, evc(1,ibnd), 1, dpsi(1,ibnd), 1) ENDIF enddo ! ! writes corrected delta_psi to iunit iudwf, k=kpoint, ! if (nksq.gt.1.or.npert(irr).gt.1) & call save_buffer (dpsi, lrdwf, iudwf, nrec) enddo enddo do ipert = 1, npert (irr) do is = 1, nspin_mag call zaxpy (dffts%nnr, def(ipert), ldoss(1,is), 1, drhoscf(1,is,ipert), 1) enddo enddo endif call stop_clock ('ef_shift') return end subroutine ef_shift !----------------------------------------------------------------------- subroutine ef_shift_paw (drhoscf, dbecsum, ldos, ldoss, becsum1, & dos_ef, irr, npe, flag) !----------------------------------------------------------------------- ! This routine takes care of the effects of a shift of Ef, due to the ! perturbation, that can take place in a metal at q=0 ! This routine updates also dbecsum ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE ions_base, ONLY : nat USE wavefunctions_module, ONLY : evc USE cell_base, ONLY : omega USE buffers, ONLY : get_buffer, save_buffer USE fft_base, ONLY : dfftp, dffts USE fft_interfaces, ONLY : fwfft, invfft USE gvect, ONLY : gg, nl USE lsda_mod, ONLY : nspin USE uspp_param, ONLY : nhm USE wvfct, ONLY : npw, npwx, et USE klist, ONLY : degauss, ngauss, ngk USE ener, ONLY : ef ! modules from phcom USE qpoint, ONLY : nksq USE control_ph, ONLY : nbnd_occ, lgamma_gamma USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag USE units_ph, ONLY : lrwfc, iuwfc, lrdwf, iudwf USE eqv, ONLY : dpsi USE modes, ONLY : npert USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none ! ! input/output variables ! integer :: npe ! input: the number of perturbation complex(DP) :: drhoscf(dfftp%nnr,nspin_mag,npe), & ldos(dfftp%nnr,nspin_mag), ldoss(dffts%nnr,nspin_mag), & dbecsum ( (nhm * (nhm + 1))/2 , nat , nspin_mag, npe) ! inp/out:the change of the charge ! inp: local DOS at Ef ! inp: local DOS at Ef without augme real(DP) :: becsum1 ( (nhm * (nhm + 1))/2 , nat , nspin_mag) ! real(DP) :: dos_ef ! inp: density of states at Ef integer :: irr ! inp: index of the current irr. rep. logical :: flag ! inp: if true the eigenfunctions are updated ! ! local variables ! !--> these quantities may be complex since perturbation may be complex(DP) :: delta_n, wfshift, def(3) ! the change in electron number ! the shift coefficient for the wavefunction ! the change of the Fermi energy for each pert. ! NB: def(3) should be def (npertx) but then it cannot be saved ! anyway at Gamma the dimension of irreps never exceeds 3 real(DP), external :: w0gauss ! the smeared delta function integer :: ibnd, ik, is, ipert, nrec, ikrec ! counter on occupied bands ! counter on k-point ! counter on spin polarizations ! counter on perturbations ! record number ! record position of wfc at k save def ! ! determines Fermi energy shift (such that each pertubation is neutral) ! call start_clock ('ef_shift') if (.not.flag) then WRITE( stdout, * ) do ipert = 1, npert (irr) delta_n = (0.d0, 0.d0) do is = 1, nspin_lsda CALL fwfft ('Dense', drhoscf(:,is,ipert), dfftp) if (gg(1).lt.1.0d-8) delta_n = delta_n + omega*drhoscf(nl(1),is,ipert) CALL invfft ('Dense', drhoscf(:,is,ipert), dfftp) enddo call mp_sum ( delta_n, intra_bgrp_comm ) def (ipert) = - delta_n / dos_ef enddo ! ! symmetrizes the Fermi energy shift ! if (.not.lgamma_gamma) call sym_def (def, irr) WRITE( stdout, '(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)')& (ipert, def (ipert) , ipert = 1, npert (irr) ) ! ! corrects the density response accordingly... ! do ipert = 1, npert (irr) drhoscf(:,:,ipert)=drhoscf(:,:,ipert)+def(ipert)*ldos(:,:) dbecsum(:,:,:,ipert)=dbecsum(:,:,:,ipert)+def(ipert)*& CMPLX(becsum1(:,:,:)*0.5_DP,0.0_DP,kind=DP) enddo else ! ! does the same for perturbed wfc ! do ik = 1, nksq npw = ngk (ik) ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! ikrec = ik if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ikrec) ! ! reads delta_psi from iunit iudwf, k=kpoint ! do ipert = 1, npert (irr) nrec = (ipert - 1) * nksq + ik if (nksq.gt.1.or.npert(irr).gt.1) & call get_buffer(dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ (ik) wfshift = 0.5d0 * def(ipert) * & w0gauss( (ef-et(ibnd,ik))/degauss, ngauss) / degauss IF (noncolin) THEN call zaxpy (npwx*npol,wfshift,evc(1,ibnd),1,dpsi(1,ibnd),1) ELSE call zaxpy (npw, wfshift, evc(1,ibnd), 1, dpsi(1,ibnd), 1) ENDIF enddo ! ! writes corrected delta_psi to iunit iudwf, k=kpoint, ! if (nksq.gt.1.or.npert(irr).gt.1) & call save_buffer(dpsi, lrdwf, iudwf, nrec) enddo enddo do ipert = 1, npert (irr) do is = 1, nspin_mag call zaxpy (dffts%nnr, def(ipert), ldoss(1,is), 1, drhoscf(1,is,ipert), 1) enddo enddo endif call stop_clock ('ef_shift') return end subroutine ef_shift_paw END MODULE efermi_shift PHonon/PH/zstar_eu.f900000644000175000017500000000734312341332530013025 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine zstar_eu !----------------------------------------------------------------------- ! calculate the effective charges Z(E,Us) (E=scf,Us=bare) ! ! epsil =.true. is needed for this calculation to be meaningful ! ! USE kinds, ONLY : DP USE cell_base, ONLY : bg USE ions_base, ONLY : nat, zv, ityp USE io_files, ONLY : iunigk USE buffers, ONLY : get_buffer USE klist, ONLY : wk, xk USE symme, ONLY : symtensor USE wvfct, ONLY : npw, npwx, igk USE uspp, ONLY : okvan, vkb use noncollin_module, ONLY : npol USE wavefunctions_module, ONLY: evc USE modes, ONLY : u, nirr, npert USE qpoint, ONLY : npwq, nksq USE eqv, ONLY : dvpsi, dpsi USE efield_mod, ONLY : zstareu0, zstareu USE units_ph, ONLY : iudwf, lrdwf, iuwfc, lrwfc USE control_ph,ONLY : nbnd_occ, done_zeu USE ph_restart, ONLY : ph_writefile USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, icart, na, nu, mu, imode0, irr, & imode, nrec, mode, ik, ierr ! counters real(DP) :: weight complex(DP), external :: zdotc ! scalar product ! call start_clock ('zstar_eu') zstareu0(:,:) = (0.d0,0.d0) zstareu (:,:,:) = 0.d0 if (nksq > 1) rewind (iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq > 1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1, ik), vkb) imode0 = 0 do irr = 1, nirr do imode = 1, npert (irr) mode = imode+imode0 dvpsi(:,:) = (0.d0, 0.d0) ! ! recalculate DeltaV*psi(ion) for mode nu ! call dvqpsi_us (ik, u (1, mode), .not.okvan) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik ! ! read dpsi(scf)/dE for electric field in jpol direction ! call get_buffer (dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ(ik) zstareu0(jpol,mode)=zstareu0(jpol, mode)-2.d0*weight*& zdotc(npwx*npol,dpsi(1,ibnd),1,dvpsi(1,ibnd),1) enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo ! ! Now we add the terms which are due to the USPP ! if (okvan) call zstar_eu_us call mp_sum ( zstareu0, intra_bgrp_comm ) call mp_sum ( zstareu0, inter_pool_comm ) ! ! bring the mode index to cartesian coordinates ! NOTA BENE: the electric field is in crystal axis ! do jpol = 1, 3 do mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) do nu = 1, 3 * nat zstareu (jpol, icart, na) = zstareu (jpol, icart, na) + & CONJG(u (mu, nu) ) * ( zstareu0 (1,nu) * bg(jpol,1) + & zstareu0 (2,nu) * bg(jpol,2) + & zstareu0 (3,nu) * bg(jpol,3) ) enddo enddo enddo ! ! symmetrization ! call symtensor ( nat, zstareu ) ! ! add the diagonal part ! do ipol = 1, 3 do na = 1, nat zstareu (ipol, ipol, na) = zstareu (ipol, ipol, na) + zv (ityp ( na) ) enddo enddo done_zeu=.TRUE. call summarize_zeu() CALL ph_writefile('tensors',0,0,ierr) call stop_clock ('zstar_eu') return end subroutine zstar_eu PHonon/PH/sym_def.f900000644000175000017500000000370412341332530012614 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine sym_def (def, irr) !--------------------------------------------------------------------- ! Symmetrizes the first order changes of the Fermi energies of an ! irreducible representation. These objects are defined complex because ! perturbations may be complex ! ! Used in the q=0 metallic case only. ! USE kinds, only : DP USE modes, ONLY : npert, minus_q, nsymq, t, tmq, npertx implicit none integer :: irr ! input: the representation under consideration complex(DP) :: def (npertx) ! inp/out: the fermi energy changes integer :: ipert, jpert, isym, irot ! counter on perturbations ! counter on perturbations ! counter on symmetries ! the rotation complex(DP) :: w_def (npertx) ! the fermi energy changes (work array) if (nsymq == 1 .and. (.not.minus_q) ) return ! ! first the symmetrization S(irotmq)*q = -q + Gi if necessary ! if (minus_q) then w_def = (0.d0, 0.d0) do ipert = 1, npert (irr) do jpert = 1, npert (irr) w_def (ipert) = w_def (ipert) + tmq (jpert, ipert, irr) & * def (jpert) enddo enddo do ipert = 1, npert (irr) def (ipert) = 0.5d0 * (def (ipert) + CONJG(w_def (ipert) ) ) enddo endif ! ! Here we symmetrize with respect to the small group of q ! w_def = (0.d0, 0.d0) do ipert = 1, npert (irr) do isym = 1, nsymq irot = isym do jpert = 1, npert (irr) w_def (ipert) = w_def (ipert) + t (jpert, ipert, irot, irr) & * def (jpert) enddo enddo enddo ! ! normalize and exit ! def = w_def / DBLE(nsymq) return end subroutine sym_def PHonon/PH/compute_nldyn.f900000644000175000017500000003534412341332530014053 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_nldyn (wdyn, wgg, becq, alpq) !----------------------------------------------------------------------- ! ! This routine computes the term of the dynamical matrix due to ! the orthogonality constraint. Only the part which is due to ! the nonlocal terms is computed here ! USE kinds, ONLY : DP USE klist, ONLY : wk USE lsda_mod, ONLY : lsda, current_spin, isk, nspin USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY : nkb, qq, qq_so USE uspp_param,ONLY : nh, nhm USE spin_orb, ONLY : lspinorb USE wvfct, ONLY : nbnd, et USE qpoint, ONLY : nksq, ikks, ikqs USE modes, ONLY : u USE phus, ONLY : becp1, alphap, int1, int2, & int2_so, int1_nc USE control_ph, ONLY : nbnd_occ, rec_code_read USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum USE becmod, ONLY : bec_type implicit none type (bec_type) :: becq (nksq), & ! input: the becp with psi_{k+q} alpq(3, nksq) complex(DP) :: wdyn (3 * nat, 3 * nat) ! input: the alphap with psi_{k} ! output: the term of the dynamical matrix real(DP) :: wgg (nbnd, nbnd, nksq) ! input: the weights complex(DP) :: ps, aux1 (nbnd), aux2 (nbnd) complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), ps3 (:,:), ps4 (:,:,:) complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:), & ps3_nc (:,:,:), ps4_nc (:,:,:,:), & deff_nc(:,:,:,:) real(DP), allocatable :: deff(:,:,:) ! work space complex(DP) :: dynwrk (3 * nat, 3 * nat), ps_nc(2) ! auxiliary dynamical matrix integer :: ik, ikk, ikq, ibnd, jbnd, ijkb0, ijkb0b, ih, jh, ikb, & jkb, ipol, jpol, startb, lastb, na, nb, nt, ntb, nu_i, nu_j, & na_icart, na_jcart, mu, nu, is, js, ijs ! counters IF (rec_code_read >=-20) return IF (noncolin) THEN allocate (ps1_nc ( nkb, npol, nbnd)) allocate (ps2_nc ( nkb, npol, nbnd , 3)) allocate (ps3_nc ( nkb, npol, nbnd)) allocate (ps4_nc ( nkb, npol, nbnd , 3)) allocate (deff_nc ( nhm, nhm, nat, nspin)) ELSE allocate (ps1 ( nkb, nbnd)) allocate (ps2 ( nkb, nbnd , 3)) allocate (ps3 ( nkb, nbnd)) allocate (ps4 ( nkb, nbnd , 3)) allocate (deff ( nhm, nhm, nat )) END IF dynwrk (:,:) = (0.d0, 0.d0) call divide (intra_bgrp_comm, nbnd, startb, lastb) do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) IF (noncolin) THEN ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) ps3_nc = (0.d0, 0.d0) ps4_nc = (0.d0, 0.d0) ELSE ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) ps3 = (0.d0, 0.d0) ps4 = (0.d0, 0.d0) END IF ! ! Here we prepare the two terms ! do ibnd = 1, nbnd IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc (ikb, is, ibnd) = & ps1_nc (ikb, is, ibnd) + & deff_nc(ih,jh,na,ijs)* & becp1(ik)%nc (jkb, js, ibnd) END DO END DO IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps3_nc (ikb, is, ibnd) = & ps3_nc (ikb, is, ibnd) - & qq_so(ih,jh,ijs,nt)*becq(ik)%nc(jkb,js,ibnd) END DO END DO ELSE DO is=1,npol ps3_nc(ikb,is,ibnd)=ps3_nc(ikb,is,ibnd) - & qq (ih, jh, nt) * becq(ik)%nc (jkb, is, ibnd) ENDDO END IF ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & deff(ih,jh,na) * & becp1(ik)%k (jkb, ibnd) ps3 (ikb, ibnd) = ps3 (ikb, ibnd) - & qq (ih, jh, nt) * becq(ik)%k (jkb, ibnd) END IF do ipol = 1, 3 IF (noncolin) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps2_nc(ikb,is,ibnd,ipol) = & ps2_nc(ikb,is,ibnd,ipol) + & deff_nc(ih,jh,na,ijs) * & alphap(ipol,ik)%nc(jkb, js, ibnd)+ & int1_nc(ih, jh, ipol, na, ijs) * & becp1(ik)%nc (jkb, js, ibnd) END DO END DO IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps4_nc(ikb,is,ibnd,ipol) = & ps4_nc(ikb,is,ibnd,ipol)- & qq_so(ih,jh,ijs,nt) * & alpq(ipol,ik)%nc(jkb,js,ibnd) END DO END DO ELSE DO is=1,npol ps4_nc(ikb,is,ibnd,ipol) = & ps4_nc(ikb,is,ibnd,ipol)- & qq(ih,jh,nt)*alpq(ipol,ik)%nc(jkb,is,ibnd) END DO END IF ELSE ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & deff (ih, jh, na) * & alphap(ipol,ik)%k(jkb, ibnd) + & int1 (ih, jh, ipol, na, current_spin) * & becp1(ik)%k (jkb, ibnd) ps4 (ikb, ibnd, ipol) = ps4 (ikb, ibnd, ipol) - & qq (ih, jh, nt) * alpq(ipol,ik)%k (jkb,ibnd) END IF enddo ! ipol enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo enddo END DO ! ! Here starts the loop on the atoms (rows) ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then do ipol = 1, 3 mu = 3 * (na - 1) + ipol do ibnd = 1, nbnd_occ (ikk) aux1 (:) = (0.d0, 0.d0) do ih = 1, nh (nt) ikb = ijkb0 + ih do jbnd = startb, lastb IF (noncolin) THEN aux1 (jbnd) = aux1 (jbnd) + & CONJG(alpq(ipol,ik)%nc(ikb,1,jbnd))*ps1_nc(ikb,1,ibnd)+& CONJG(becq(ik)%nc(ikb,1,jbnd))*ps2_nc(ikb,1,ibnd,ipol)+& CONJG(alpq(ipol,ik)%nc(ikb,2,jbnd))*ps1_nc(ikb,2,ibnd)+& CONJG(becq(ik)%nc(ikb,2,jbnd))*ps2_nc(ikb,2,ibnd,ipol) ELSE aux1 (jbnd) = aux1 (jbnd) + & CONJG(alpq(ipol,ik)%k(ikb,jbnd))*ps1(ikb,ibnd)+& CONJG(becq(ik)%k(ikb,jbnd))*ps2(ikb,ibnd,ipol) END IF enddo enddo ijkb0b = 0 do ntb = 1, ntyp do nb = 1, nat if (ityp (nb) == ntb) then do ih = 1, nh (ntb) ikb = ijkb0b + ih ps_nc =(0.d0,0.d0) ps = (0.d0, 0.d0) do jh = 1, nh (ntb) jkb = ijkb0b + jh IF (noncolin) THEN IF (lspinorb) THEN ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps_nc(is) = ps_nc(is) + & int2_so(ih,jh,ipol,na,nb,ijs)*& becp1(ik)%nc(jkb,js,ibnd) END DO END DO ELSE DO is=1,npol ps_nc(is) = ps_nc(is) + & int2(ih,jh,ipol,na,nb)*& becp1(ik)%nc(jkb,is,ibnd) END DO ENDIF ELSE ps = ps + int2 (ih, jh, ipol, na, nb) * & becp1(ik)%k (jkb, ibnd) END IF enddo do jbnd = startb, lastb IF (noncolin) THEN aux1(jbnd) = aux1 (jbnd) + & ps_nc(1)*CONJG(becq(ik)%nc(ikb,1,jbnd))+& ps_nc(2)*CONJG(becq(ik)%nc(ikb,2,jbnd)) ELSE aux1(jbnd) = aux1 (jbnd) + & ps * CONJG(becq(ik)%k(ikb,jbnd)) END IF enddo enddo ijkb0b = ijkb0b + nh (ntb) endif enddo enddo ! ! here starts the second loop on the atoms ! ijkb0b = 0 do ntb = 1, ntyp do nb = 1, nat if (ityp (nb) == ntb) then do jpol = 1, 3 nu = 3 * (nb - 1) + jpol aux2 (:) = (0.d0, 0.d0) do ih = 1, nh (ntb) ikb = ijkb0b + ih do jbnd = startb, lastb IF (noncolin) THEN aux2 (jbnd) = aux2 (jbnd) + & wgg(ibnd, jbnd, ik) * & (CONJG(alphap(jpol,ik)%nc(ikb,1,ibnd))*& ps3_nc (ikb, 1, jbnd) + & CONJG(becp1(ik)%nc (ikb,1,ibnd))* & ps4_nc (ikb, 1, jbnd, jpol) + & CONJG(alphap(jpol,ik)%nc(ikb,2,ibnd))*& ps3_nc (ikb,2,jbnd) + & CONJG(becp1(ik)%nc (ikb,2,ibnd)) * & ps4_nc (ikb, 2, jbnd, jpol) ) ELSE aux2 (jbnd) = aux2 (jbnd) + & wgg (ibnd, jbnd, ik) * & (CONJG(alphap(jpol,ik)%k(ikb,ibnd))*& ps3 (ikb, jbnd) + & CONJG(becp1(ik)%k (ikb, ibnd) ) * & ps4 (ikb, jbnd, jpol) ) END IF enddo enddo do jbnd = startb, lastb dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0*wk(ikk) * aux2(jbnd) * aux1(jbnd) enddo enddo ijkb0b = ijkb0b + nh (ntb) endif enddo enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo enddo enddo call mp_sum ( dynwrk, intra_bgrp_comm ) do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat ps = (0.0d0, 0.0d0) do na_jcart = 1, 3 * nat do na_icart = 1, 3 * nat ps = ps + CONJG(u (na_icart, nu_i) ) * dynwrk (na_icart, & na_jcart) * u (na_jcart, nu_j) enddo enddo wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps enddo enddo ! call tra_write_matrix('nldyn wdyn',wdyn,u,nat) ! call stop_ph(.true.) IF (noncolin) THEN deallocate (ps4_nc) deallocate (ps3_nc) deallocate (ps2_nc) deallocate (ps1_nc) deallocate (deff_nc) ELSE deallocate (ps4) deallocate (ps3) deallocate (ps2) deallocate (ps1) deallocate (deff) END IF return end subroutine compute_nldyn PHonon/PH/run_nscf.f900000644000175000017500000000703312341332530013002 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE run_nscf(do_band, iq) !----------------------------------------------------------------------- ! ! ... This is the main driver of the pwscf program called from the ! ... phonon code. ! ! USE control_flags, ONLY : conv_ions, twfcollect USE basis, ONLY : starting_wfc, starting_pot, startingconfig USE io_files, ONLY : prefix, tmp_dir, wfc_dir, seqopn USE lsda_mod, ONLY : nspin USE control_flags, ONLY : restart USE check_stop, ONLY : check_stop_now USE fft_base, ONLY : dffts USE modes, ONLY : minus_q, nsymq, invsymq USE disp, ONLY : lgamma_iq USE qpoint, ONLY : xq USE control_ph, ONLY : reduce_io, recover, tmp_dir_phq, & ext_restart, bands_computed, newgrid, qplot, & only_wfc USE io_global, ONLY : stdout USE save_ph, ONLY : tmp_dir_save ! USE grid_irr_iq, ONLY : done_bands USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der, ir_point, delta_vrs USE scf, ONLY : vrs USE mp_bands, ONLY : ntask_groups ! IMPLICIT NONE ! LOGICAL, INTENT(IN) :: do_band INTEGER, INTENT(IN) :: iq ! LOGICAL :: exst ! CALL start_clock( 'PWSCF' ) ! IF (done_bands(iq)) THEN WRITE (stdout,'(/,5x,"Bands found: reading from ",a)') TRIM(tmp_dir_phq) CALL clean_pw( .TRUE. ) CALL close_files(.true.) wfc_dir=tmp_dir_phq tmp_dir=tmp_dir_phq CALL read_file() IF (.NOT.lgamma_iq(iq).OR.(qplot.AND.iq>1)) CALL & set_small_group_of_q(nsymq,invsymq,minus_q) RETURN ENDIF ! CALL clean_pw( .FALSE. ) ! CALL close_files(.true.) ! ! From now on, work only on the _ph virtual directory ! wfc_dir=tmp_dir_phq tmp_dir=tmp_dir_phq ! ... Setting the values for the nscf run ! startingconfig = 'input' starting_pot = 'file' starting_wfc = 'atomic' restart = ext_restart conv_ions=.true. ! CALL setup_nscf ( newgrid, xq ) CALL init_run() !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT mumerical derivative test: modify the potential IF (acfdt_num_der) vrs(ir_point,1)=vrs(ir_point,1) + delta_vrs ENDIF !!!!!!!!!!!!!!!!!!!!!!!!END OF ACFDT TEST !!!!!!!!!!!!!!!! ! IF (do_band) CALL non_scf ( ) IF ( check_stop_now() ) THEN ! ! In this case the code stops inside the band calculation. Save the ! files and stop the pwscf run ! CALL punch( 'config' ) CALL stop_run( -1 ) CALL do_stop( 1 ) ENDIF ! IF (.NOT.reduce_io.and.do_band) THEN ! ! If only_wfc flag is true, we use the same twfcollect as in the pw.x ! calculation. ! IF (.NOT. only_wfc) twfcollect=.FALSE. CALL punch( 'all' ) ENDIF ! CALL seqopn( 4, 'restart', 'UNFORMATTED', exst ) CLOSE( UNIT = 4, STATUS = 'DELETE' ) ext_restart=.FALSE. ! CALL close_files(.true.) ! bands_computed=.TRUE. ! ! PWscf has run with task groups if available, but in the phonon ! they are not used, apart in particular points, where they are ! activated. ! IF (ntask_groups > 1) dffts%have_task_groups=.FALSE. ! CALL stop_clock( 'PWSCF' ) ! RETURN END SUBROUTINE run_nscf PHonon/PH/sym_dmage.f900000644000175000017500000000677112341332530013142 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine sym_dmage (dvsym) !--------------------------------------------------------------------- ! ! This routine symmetrize the change of the potential due to an ! electric field perturbation. It is assumed that the perturbations ! are on the basis of the crystal ! ! USE kinds, only : DP USE cell_base,only : at, bg USE fft_base, only : dfftp USE symm_base,only : nsym, sname, s, ftau, t_rev, invs USE lsda_mod, only : nspin implicit none complex(DP) :: dvsym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin, 3) complex(DP), allocatable :: aux (:,:,:,:,:) complex(DP) :: dmags(3,3), mag(3), magrot(3) ! the potential to symmetrize ! auxiliary quantity integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol, kpol ! counter on spin polarization ! the rotated points ! the point ! counter on symmetries ! counter on polarizations do is = 2,4 do ipol = 1, 3 dvsym(:,:,:,is,ipol) = CMPLX(DBLE(dvsym(:,:,:,is,ipol)),0.d0,kind=DP) end do end do if (nsym == 1) return allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3, 3)) do is = 2, 4 do ipol = 1, 3 aux(:,:,:,is-1,ipol) = dvsym(:,:,:,is,ipol) dvsym(:,:,:,is,ipol) = (0.d0, 0.d0) enddo enddo ! ! symmmetrize ! do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do irot = 1, nsym call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ! ruotaijk find the rotated of i,j,k with the inverse of S ! dmags=(0.d0,0.d0) do ipol = 1, 3 do is=1,3 do jpol = 1, 3 dmags(is,ipol)=dmags(is,ipol) + & s(ipol,jpol,irot) * aux(ri,rj,rk,is,jpol) enddo enddo do kpol = 1, 3 mag(kpol)=bg(1,kpol)*dmags(1,ipol) + & bg(2,kpol)*dmags(2,ipol) + & bg(3,kpol)*dmags(3,ipol) enddo ! rotate the magnetic moment do kpol = 1, 3 magrot(kpol) = s(1,kpol,invs(irot))*mag(1) + & s(2,kpol,invs(irot))*mag(2) + & s(3,kpol,invs(irot))*mag(3) enddo if (sname(irot)(1:3)=='inv') magrot=-magrot if(t_rev(irot).eq.1) magrot=-magrot ! go back to cartesian coordinates do kpol = 1, 3 mag(kpol)=at(kpol,1)*magrot(1) + & at(kpol,2)*magrot(2) + & at(kpol,3)*magrot(3) enddo dvsym(i,j,k,2,ipol) = dvsym(i,j,k,2,ipol) + mag(1) dvsym(i,j,k,3,ipol) = dvsym(i,j,k,3,ipol) + mag(2) dvsym(i,j,k,4,ipol) = dvsym(i,j,k,4,ipol) + mag(3) enddo enddo enddo enddo enddo do is=2,4 do ipol = 1, 3 dvsym(:,:,:,is,ipol) = dvsym(:,:,:,is,ipol) / DBLE(nsym) enddo enddo deallocate (aux) return end subroutine sym_dmage PHonon/PH/rigid.f900000644000175000017500000003375712341332530012277 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine rgd_blk (nr1,nr2,nr3,nat,dyn,q,tau,epsil,zeu,bg,omega,sign) !----------------------------------------------------------------------- ! compute the rigid-ion (long-range) term for q ! The long-range term used here, to be added to or subtracted from the ! dynamical matrices, is exactly the same of the formula introduced in: ! X. Gonze et al, PRB 50. 13035 (1994) . Only the G-space term is ! implemented: the Ewald parameter alpha must be large enough to ! have negligible r-space contribution ! use kinds, only: dp use constants, only: pi, fpi, e2 implicit none integer :: nr1, nr2, nr3 ! FFT grid integer :: nat ! number of atoms complex(DP) :: dyn(3,3,nat,nat) ! dynamical matrix real(DP) & q(3), &! q-vector tau(3,nat), &! atomic positions epsil(3,3), &! dielectric constant tensor zeu(3,3,nat), &! effective charges tensor at(3,3), &! direct lattice basis vectors bg(3,3), &! reciprocal lattice basis vectors omega, &! unit cell volume sign ! sign=+/-1.0 ==> add/subtract rigid-ion term ! ! local variables ! real(DP):: geg ! integer :: na,nb, i,j, m1, m2, m3 integer :: nr1x, nr2x, nr3x real(DP) :: alph, fac,g1,g2,g3, facgd, arg, gmax real(DP) :: zag(3),zbg(3),zcg(3), fnat(3) complex(dp) :: facg ! ! alph is the Ewald parameter, geg is an estimate of G^2 ! such that the G-space sum is convergent for that alph ! very rough estimate: geg/4/alph > gmax = 14 ! (exp (-14) = 10^-6) ! gmax= 14.d0 alph= 1.0d0 geg = gmax*alph*4.0d0 ! Estimate of nr1x,nr2x,nr3x generating all vectors up to G^2 < geg ! Only for dimensions where periodicity is present, e.g. if nr1=1 ! and nr2=1, then the G-vectors run along nr3 only. ! (useful if system is in vacuum, e.g. 1D or 2D) ! if (nr1 == 1) then nr1x=0 else nr1x = int ( sqrt (geg) / & sqrt (bg (1, 1) **2 + bg (2, 1) **2 + bg (3, 1) **2) ) + 1 endif if (nr2 == 1) then nr2x=0 else nr2x = int ( sqrt (geg) / & sqrt (bg (1, 2) **2 + bg (2, 2) **2 + bg (3, 2) **2) ) + 1 endif if (nr3 == 1) then nr3x=0 else nr3x = int ( sqrt (geg) / & sqrt (bg (1, 3) **2 + bg (2, 3) **2 + bg (3, 3) **2) ) + 1 endif ! if (abs(sign) /= 1.0_DP) & call errore ('rgd_blk',' wrong value for sign ',1) ! fac = sign*e2*fpi/omega do m1 = -nr1x,nr1x do m2 = -nr2x,nr2x do m3 = -nr3x,nr3x ! g1 = m1*bg(1,1) + m2*bg(1,2) + m3*bg(1,3) g2 = m1*bg(2,1) + m2*bg(2,2) + m3*bg(2,3) g3 = m1*bg(3,1) + m2*bg(3,2) + m3*bg(3,3) ! geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ & g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ & g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3)) ! if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then ! facgd = fac*exp(-geg/alph/4.0d0)/geg ! do na = 1,nat zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na) fnat(:) = 0.d0 do nb = 1,nat arg = 2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ & g2 * (tau(2,na)-tau(2,nb))+ & g3 * (tau(3,na)-tau(3,nb))) zcg(:) = g1*zeu(1,:,nb) + g2*zeu(2,:,nb) + g3*zeu(3,:,nb) fnat(:) = fnat(:) + zcg(:)*cos(arg) end do do j=1,3 do i=1,3 dyn(i,j,na,na) = dyn(i,j,na,na) - facgd * & zag(i) * fnat(j) end do end do end do end if ! g1 = g1 + q(1) g2 = g2 + q(2) g3 = g3 + q(3) ! geg = (g1*(epsil(1,1)*g1+epsil(1,2)*g2+epsil(1,3)*g3)+ & g2*(epsil(2,1)*g1+epsil(2,2)*g2+epsil(2,3)*g3)+ & g3*(epsil(3,1)*g1+epsil(3,2)*g2+epsil(3,3)*g3)) ! if (geg > 0.0_DP .and. geg/alph/4.0_DP < gmax ) then ! facgd = fac*exp(-geg/alph/4.0d0)/geg ! do nb = 1,nat zbg(:)=g1*zeu(1,:,nb)+g2*zeu(2,:,nb)+g3*zeu(3,:,nb) do na = 1,nat zag(:)=g1*zeu(1,:,na)+g2*zeu(2,:,na)+g3*zeu(3,:,na) arg = 2.d0*pi* (g1 * (tau(1,na)-tau(1,nb))+ & g2 * (tau(2,na)-tau(2,nb))+ & g3 * (tau(3,na)-tau(3,nb))) ! facg = facgd * CMPLX(cos(arg),sin(arg),kind=DP) do j=1,3 do i=1,3 dyn(i,j,na,nb) = dyn(i,j,na,nb) + facg * & zag(i) * zbg(j) end do end do end do end do end if end do end do end do ! return ! end subroutine rgd_blk ! !----------------------------------------------------------------------- subroutine nonanal(nat, nat_blk, itau_blk, epsil, q, zeu, omega, dyn ) !----------------------------------------------------------------------- ! add the nonanalytical term with macroscopic electric fields ! use kinds, only: dp use constants, only: pi, fpi, e2 implicit none integer, intent(in) :: nat, nat_blk, itau_blk(nat) ! nat: number of atoms in the cell (in the supercell in the case ! of a dyn.mat. constructed in the mass approximation) ! nat_blk: number of atoms in the original cell (the same as nat if ! we are not using the mass approximation to build a supercell) ! itau_blk(na): atom in the original cell corresponding to ! atom na in the supercell ! complex(DP), intent(inout) :: dyn(3,3,nat,nat) ! dynamical matrix real(DP), intent(in) :: q(3), &! polarization vector & epsil(3,3), &! dielectric constant tensor & zeu(3,3,nat_blk), &! effective charges tensor & omega ! unit cell volume ! ! local variables ! real(DP) zag(3),zbg(3), &! eff. charges times g-vector & qeq ! integer na,nb, &! counters on atoms & na_blk,nb_blk, &! as above for the original cell & i,j ! counters on cartesian coordinates ! qeq = (q(1)*(epsil(1,1)*q(1)+epsil(1,2)*q(2)+epsil(1,3)*q(3))+ & q(2)*(epsil(2,1)*q(1)+epsil(2,2)*q(2)+epsil(2,3)*q(3))+ & q(3)*(epsil(3,1)*q(1)+epsil(3,2)*q(2)+epsil(3,3)*q(3))) ! !print*, q(1), q(2), q(3) if (qeq < 1.d-8) then write(6,'(5x,"A direction for q was not specified:", & & "TO-LO splitting will be absent")') return end if ! do na = 1,nat na_blk = itau_blk(na) do nb = 1,nat nb_blk = itau_blk(nb) ! do i=1,3 ! zag(i) = q(1)*zeu(1,i,na_blk) + q(2)*zeu(2,i,na_blk) + & q(3)*zeu(3,i,na_blk) zbg(i) = q(1)*zeu(1,i,nb_blk) + q(2)*zeu(2,i,nb_blk) + & q(3)*zeu(3,i,nb_blk) end do ! do i = 1,3 do j = 1,3 dyn(i,j,na,nb) = dyn(i,j,na,nb)+ fpi*e2*zag(i)*zbg(j)/qeq/omega ! print*, zag(i),zbg(j),qeq, fpi*e2*zag(i)*zbg(j)/qeq/omega end do end do end do end do ! return end subroutine nonanal !----------------------------------------------------------------------- subroutine nonanal_ifc(nat, nat_blk, itau_blk, epsil, q, zeu, omega, dyn, nr1,nr2,nr3,f_of_q ) !----------------------------------------------------------------------- ! add the nonanalytical term with macroscopic electric fields ! use kinds, only: dp use constants, only: pi, fpi, e2 implicit none integer, intent(in) :: nat, nat_blk, itau_blk(nat), nr1,nr2,nr3 ! nat: number of atoms in the cell (in the supercell in the case ! of a dyn.mat. constructed in the mass approximation) ! nat_blk: number of atoms in the original cell (the same as nat if ! we are not using the mass approximation to build a supercell) ! itau_blk(na): atom in the original cell corresponding to ! atom na in the supercell ! complex(DP), intent(inout) :: dyn(3,3,nat,nat),f_of_q(3,3,nat,nat) ! dynamical matrix real(DP), intent(in) :: q(3), &! polarization vector & epsil(3,3), &! dielectric constant tensor & zeu(3,3,nat_blk), &! effective charges tensor & omega ! unit cell volume ! ! local variables ! real(DP) zag(3),zbg(3), &! eff. charges times g-vector & qeq ! integer na,nb, &! counters on atoms & na_blk,nb_blk, &! as above for the original cell & i,j ! counters on cartesian coordinates ! IF ( q(1)==0.d0 .AND. & q(2)==0.d0 .AND. & q(3)==0.d0 ) return ! qeq = (q(1)*(epsil(1,1)*q(1)+epsil(1,2)*q(2)+epsil(1,3)*q(3))+ & q(2)*(epsil(2,1)*q(1)+epsil(2,2)*q(2)+epsil(2,3)*q(3))+ & q(3)*(epsil(3,1)*q(1)+epsil(3,2)*q(2)+epsil(3,3)*q(3))) ! !print*, q(1), q(2), q(3) if (qeq < 1.d-8) then write(6,'(5x,"A direction for q was not specified:", & & "TO-LO splitting will be absent")') return end if do na = 1,nat na_blk = itau_blk(na) do nb = 1,nat nb_blk = itau_blk(nb) ! do i=1,3 ! zag(i) = q(1)*zeu(1,i,na_blk) + q(2)*zeu(2,i,na_blk) + & q(3)*zeu(3,i,na_blk) zbg(i) = q(1)*zeu(1,i,nb_blk) + q(2)*zeu(2,i,nb_blk) + & q(3)*zeu(3,i,nb_blk) end do ! do i = 1,3 do j = 1,3 ! dyn(i,j,na,nb) = dyn(i,j,na,nb)+ fpi*e2*zag(i)*f_of_q*zbg(j)/qeq/omega/(nr1*nr2*nr3) f_of_q(i,j,na,nb)=fpi*e2*zag(i)*zbg(j)/qeq/omega/(nr1*nr2*nr3) ! print*, i,j,na,nb, dyn(i,j,na,nb) end do end do end do end do ! return end subroutine nonanal_ifc ! !----------------------------------------------------------------------- subroutine dyndiag (nat,ntyp,amass,ityp,dyn,w2,z) !----------------------------------------------------------------------- ! ! diagonalise the dynamical matrix ! On input: amass = masses, in amu ! On output: w2 = energies, z = displacements ! use kinds, only: dp use constants, only: amu_ry implicit none ! input integer nat, ntyp, ityp(nat) complex(DP) dyn(3,3,nat,nat) real(DP) amass(ntyp) ! output real(DP) w2(3*nat) complex(DP) z(3*nat,3*nat) ! local real(DP) diff, dif1, difrel integer nat3, na, nta, ntb, nb, ipol, jpol, i, j complex(DP), allocatable :: dyn2(:,:) ! ! fill the two-indices dynamical matrix ! nat3 = 3*nat allocate(dyn2 (nat3, nat3)) ! do na = 1,nat do nb = 1,nat do ipol = 1,3 do jpol = 1,3 dyn2((na-1)*3+ipol, (nb-1)*3+jpol) = dyn(ipol,jpol,na,nb) end do end do end do end do ! ! impose hermiticity ! diff = 0.d0 difrel=0.d0 do i = 1,nat3 dyn2(i,i) = CMPLX( DBLE(dyn2(i,i)),0.d0,kind=DP) do j = 1,i - 1 dif1 = abs(dyn2(i,j)-CONJG(dyn2(j,i))) if ( dif1 > diff .and. & max ( abs(dyn2(i,j)), abs(dyn2(j,i))) > 1.0d-6) then diff = dif1 difrel=diff / min ( abs(dyn2(i,j)), abs(dyn2(j,i))) end if dyn2(i,j) = 0.5d0* (dyn2(i,j)+CONJG(dyn2(j,i))) dyn2(j,i) = CONJG(dyn2(i,j)) end do end do if ( diff > 1.d-6 ) write (6,'(5x,"Max |d(i,j)-d*(j,i)| = ",f9.6,/,5x, & & "Max |d(i,j)-d*(j,i)|/|d(i,j)|: ",f8.4,"%")') diff, difrel*100 ! ! divide by the square root of masses ! do na = 1,nat nta = ityp(na) do nb = 1,nat ntb = ityp(nb) do ipol = 1,3 do jpol = 1,3 dyn2((na-1)*3+ipol, (nb-1)*3+jpol) = & dyn2((na-1)*3+ipol, (nb-1)*3+jpol) / & (amu_ry*sqrt(amass(nta)*amass(ntb))) end do end do end do end do ! ! diagonalisation ! call cdiagh2(nat3,dyn2,nat3,w2,z) ! deallocate(dyn2) ! ! displacements are eigenvectors divided by sqrt(amass) ! do i = 1,nat3 do na = 1,nat nta = ityp(na) do ipol = 1,3 z((na-1)*3+ipol,i) = z((na-1)*3+ipol,i)/ sqrt(amu_ry*amass(nta)) end do end do end do ! return end subroutine dyndiag ! !----------------------------------------------------------------------- subroutine cdiagh2 (n,h,ldh,e,v) !----------------------------------------------------------------------- ! ! calculates all the eigenvalues and eigenvectors of a complex ! hermitean matrix H . On output, the matrix is unchanged ! use kinds, only: dp implicit none ! ! on INPUT integer n, &! dimension of the matrix to be diagonalized & ldh ! leading dimension of h, as declared ! in the calling pgm unit complex(DP) h(ldh,n) ! matrix to be diagonalized ! ! on OUTPUT real(DP) e(n) ! eigenvalues complex(DP) v(ldh,n) ! eigenvectors (column-wise) ! ! LOCAL variables (LAPACK version) ! integer lwork, &! aux. var. & ILAENV, &! function which gives block size & nb, &! block size & info ! flag saying if the exec. of libr. routines was ok ! real(DP), allocatable:: rwork(:) complex(DP), allocatable:: work(:) ! ! check for the block size ! nb = ILAENV( 1, 'ZHETRD', 'U', n, -1, -1, -1 ) if (nb.lt.1) nb=max(1,n) if (nb.eq.1.or.nb.ge.n) then lwork=2*n-1 else lwork = (nb+1)*n endif ! ! allocate workspace ! call zcopy(n*ldh,h,1,v,1) allocate(work (lwork)) allocate(rwork (3*n-2)) call ZHEEV('V','U',n,v,ldh,e,work,lwork,rwork,info) call errore ('cdiagh2','info =/= 0',abs(info)) ! deallocate workspace deallocate(rwork) deallocate(work) ! return end subroutine cdiagh2 PHonon/PH/incdrhous_nc.f900000644000175000017500000001472612341332530013652 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhous_nc (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, & alpq, mode) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density ! and of the magnetization due ! to the displacement of the augmentation charge. Only the ! smooth part is computed here. ! USE kinds, ONLY : DP USE cell_base, ONLY : omega USE ions_base, ONLY : ntyp => nsp, nat, ityp USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE lsda_mod, ONLY : nspin USE spin_orb, ONLY : lspinorb, domag USE noncollin_module, ONLY : npol, nspin_mag USE uspp, ONLY : nkb, qq, qq_so USE uspp_param,ONLY : nhm, nh USE wvfct, ONLY : nbnd, npwx USE modes, ONLY : u USE qpoint, ONLY : npwq, nksq, igkq, ikks USE eqv, ONLY : dpsi, evq USE control_ph, ONLY : nbnd_occ USE phus, ONLY : becp1, alphap USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE becmod, ONLY : bec_type implicit none integer :: ik, mode ! input: the k point ! input: the mode which is computed ! input: the quantity to compute (1 charge, 2-4 magnetization) real(DP) :: weight, wgg (nbnd, nbnd, nksq) ! input: the weight of the k point ! input: the weights complex(DP) :: evcr (dffts%nnr, npol, nbnd), drhoscf(dfftp%nnr,nspin_mag), & dbecsum(nhm, nhm, nat, nspin) ! input: the wavefunctions at k in real ! output: the change of the charge densi ! inp/out: the accumulated dbec type (bec_type) :: becq(nksq), & ! nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: ps1 (:,:), dpsir (:,:) ! auxiliary space ! the change of wavefunctions in real sp integer :: ibnd, jbnd, nt, na, mu, ih, jh, ikb, jkb, ijkb0, & startb, lastb, ipol, ikk, ir, ig, ijs, is1, is2 ! counters call start_clock ('incdrhous') allocate (dpsir(dffts%nnr,npol)) allocate (ps1 (nbnd, nbnd)) call divide (intra_bgrp_comm, nbnd, startb, lastb) ps1 (:,:) = (0.d0, 0.d0) ikk = ikks(ik) ! ! Here we prepare the two terms ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then mu = 3 * (na - 1) if (abs(u(mu+1,mode)) + abs(u(mu+2,mode)) & + abs(u(mu+3,mode)) > 1.0d-12) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ibnd = 1, nbnd do jbnd = startb, lastb do ipol = 1, 3 mu = 3 * (na - 1) + ipol IF (lspinorb) THEN ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 ps1(ibnd,jbnd)=ps1(ibnd,jbnd)- & qq_so(ih,jh,ijs,nt) * & (alphap(ipol,ik)%nc(jkb,is2,ibnd)*& CONJG(becq(ik)%nc(ikb,is1,jbnd)) + & becp1(ik)%nc(jkb,is2,ibnd) * & CONJG(alpq(ipol,ik)%nc(ikb,is1,jbnd)) )* & wgg (ibnd, jbnd, ik) * u (mu, mode) END DO END DO ELSE ps1(ibnd,jbnd)=ps1(ibnd,jbnd)-qq(ih,jh,nt)*& (alphap(ipol,ik)%nc(ikb,1,ibnd) *& CONJG(becq(ik)%nc(jkb,1,jbnd)) + & becp1(ik)%nc(ikb,1,ibnd) * & CONJG(alpq(ipol,ik)%nc(jkb,1,jbnd)) + & alphap(ipol,ik)%nc(ikb,2,ibnd) *& CONJG(becq(ik)%nc(jkb,2,jbnd)) + & becp1(ik)%nc(ikb,2,ibnd) * & CONJG(alpq(ipol,ik)%nc(jkb,2,jbnd)) )* & wgg (ibnd, jbnd, ik) * u (mu, mode) END IF enddo enddo enddo enddo enddo endif ijkb0 = ijkb0 + nh (nt) endif enddo enddo #ifdef __MPI call mp_sum (ps1, intra_bgrp_comm) #endif dpsi (:,:) = (0.d0, 0.d0) wgt = 2.d0 * weight / omega do ibnd = 1, nbnd_occ (ikk) do jbnd = 1, nbnd call zaxpy (npwx*npol,ps1(ibnd,jbnd),evq(1,jbnd),1,dpsi(1,ibnd), 1) enddo dpsir = (0.d0, 0.d0) do ig = 1, npwq dpsir(nls(igkq(ig)),1) = dpsi (ig, ibnd) dpsir(nls(igkq(ig)),2) = dpsi (ig+npwx, ibnd) enddo CALL invfft ('Wave', dpsir(:,1), dffts) CALL invfft ('Wave', dpsir(:,2), dffts) do ir = 1, dffts%nnr drhoscf(ir,1)=drhoscf(ir,1)+wgt* & (dpsir(ir,1)*CONJG(evcr(ir,1,ibnd))+ & dpsir(ir,2)*CONJG(evcr(ir,2,ibnd)) ) IF (domag) THEN drhoscf(ir,2)=drhoscf(ir,2)+ & wgt*(dpsir(ir,1)*CONJG(evcr(ir,2,ibnd))+ & dpsir(ir,2)*CONJG(evcr(ir,1,ibnd))) drhoscf(ir,3)=drhoscf(ir,3)+ & wgt*(dpsir(ir,2)*CONJG(evcr(ir,1,ibnd)) - & dpsir(ir,1)*CONJG(evcr(ir,2,ibnd)) ) *(0.d0,-1.d0) drhoscf(ir,4)=drhoscf(ir,4)+wgt* & (dpsir(ir,1)*CONJG(evcr(ir,1,ibnd)) - & dpsir(ir,2)*CONJG(evcr(ir,2,ibnd)) ) END IF enddo enddo call addusdbec_nc (ik, weight, dpsi, dbecsum) deallocate (ps1) deallocate (dpsir) call stop_clock ('incdrhous') return end subroutine incdrhous_nc PHonon/PH/adddvscf.f900000644000175000017500000000716112341332530012745 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine adddvscf (ipert, ik) !---------------------------------------------------------------------- ! ! This routine computes the contribution of the selfconsistent ! change of the potential to the known part of the linear ! system and adds it to dvpsi. ! It implements the second term in Eq. B30 of PRB 64, 235118 (2001). ! USE kinds, ONLY : DP USE uspp_param, ONLY : upf, nh USE uspp, ONLY : vkb, okvan ! modules from pwcom USE lsda_mod, ONLY : lsda, current_spin, isk USE ions_base, ONLY : ntyp => nsp, nat, ityp USE wvfct, ONLY : nbnd, npwx USE noncollin_module, ONLY : noncolin, npol ! modules from phcom USE qpoint, ONLY : npwq, ikks USE phus, ONLY : int3, int3_nc, becp1 USE eqv, ONLY : dvpsi implicit none ! ! The dummy variables ! integer :: ik, ipert ! input: the k point ! input: the perturbation ! ! And the local variables ! integer :: na, nt, ibnd, ih, jh, ijkb0, ikk, ikb, jkb, is, js, ijs ! counter on atoms ! counter on atomic types ! counter on bands ! counter on beta functions ! counter on beta functions ! auxiliary variable for indexing ! counter on the k points ! counter on vkb ! counter on vkb complex(DP) :: sum, sum_nc(npol) ! auxiliary variable if (.not.okvan) return call start_clock ('adddvscf') ikk = ikks(ik) if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) .eq.nt) then ! ! we multiply the integral for the becp term and the beta_n ! do ibnd = 1, nbnd do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN sum_nc = (0.d0, 0.d0) ELSE sum = (0.d0, 0.d0) END IF do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 do is=1,npol do js=1,npol ijs=ijs+1 sum_nc(is)=sum_nc(is)+ & int3_nc(ih,jh,ipert,na,ijs)* & becp1(ik)%nc(jkb, js, ibnd) enddo enddo ELSE sum = sum + int3 (ih, jh, ipert, na, current_spin)*& becp1(ik)%k(jkb, ibnd) END IF enddo IF (noncolin) THEN call zaxpy(npwq,sum_nc(1),vkb(1,ikb),1,dvpsi(1,ibnd),1) call zaxpy(npwq,sum_nc(2),vkb(1,ikb),1, & dvpsi(1+npwx,ibnd),1) ELSE call zaxpy(npwq,sum,vkb(1,ikb),1,dvpsi(1,ibnd),1) END IF enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo call stop_clock ('adddvscf') return end subroutine adddvscf PHonon/PH/phq_summary.f900000644000175000017500000003126312341332530013534 0ustar mbamba! ! Copyright (C) 2001-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine phq_summary !----------------------------------------------------------------------- ! ! This routine writes on output the quantities which have been read ! from the punch file, and the quantities computed in the phq_setup ! file. ! ! if iverbosity = 0 only a partial summary is done. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, atm, tau, ntyp => nsp, amass USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg, ibrav, alat, omega, celldm USE klist, ONLY : lgauss, smearing, degauss, ngauss, nkstot, xk, wk USE fft_base, ONLY : dfftp USE gvect, ONLY : gcutm, ngm USE gvecs, ONLY : doublegrid, dual, gcutms, ngms USE fft_base, ONLY : dffts USE symm_base, ONLY : s, sr, ftau, sname, t_rev USE noncollin_module, ONLY : noncolin USE spin_orb, ONLY : lspinorb, domag USE funct, ONLY : write_dft_name USE run_info, ONLY : title USE gamma_gamma, ONLY : with_symmetry, nasr USE control_ph, ONLY : lgamma_gamma, lnoloc, lrpa, zue, epsil, ldisp, & nmix_ph, alpha_mix, tr2_ph, zeu, search_sym USE freq_ph, ONLY : fpol, nfs, fiu USE partial, ONLY : atomo, nat_todo, all_comp, done_irr, comp_irr USE modes, ONLY : u, npert, irotmq, minus_q, nsymq, nirr, & name_rap_mode USE rap_point_group, ONLY : gname USE qpoint, ONLY : xq USE ramanm, ONLY : lraman, elop USE control_flags, ONLY : iverbosity USE wvfct, ONLY : ecutwfc implicit none integer :: i, mu, nu, ipol, apol, na, isymq, isym, nsymtot, & ik, irr, imode0, iu ! generic counter ! counter on modes ! counter on modes ! counter on polarizations ! counter on polarizations ! counter on atoms ! counter on symmetries ! counter on symmetries ! counter on symmetries ! counter on k points ! counter on beta functions ! counter on irreducible representation ! the first mode real(DP) :: ft1, ft2, ft3, xkg (3) ! fractionary translations ! k point in crystal coordinates ! WRITE( stdout, 100) title, ibrav, alat, omega, nat, ntyp, & ecutwfc, ecutwfc * dual, tr2_ph, alpha_mix (1), & nmix_ph 100 format (/,5x,a75,/,/,5x, & & 'bravais-lattice index = ',i12,/,5x, & & 'lattice parameter (alat) = ',f12.4,' a.u.',/,5x, & & 'unit-cell volume = ',f12.4,' (a.u.)^3',/,5x, & & 'number of atoms/cell = ',i12,/,5x, & & 'number of atomic types = ',i12,/,5x, & & 'kinetic-energy cut-off = ',f12.4,' Ry',/,5x, & & 'charge density cut-off = ',f12.4,' Ry',/,5x, & & 'convergence threshold = ',1pe12.1,/,5x, & & 'beta = ',0pf12.4,/,5x, & & 'number of iterations used = ',i12) CALL write_dft_name ( ) ! ! Here add a message if this is a noncollinear or a spin_orbit calculation ! IF (noncolin) THEN IF (lspinorb) THEN IF (domag) THEN WRITE( stdout, '(5x, "Noncollinear calculation with spin-orbit",/)') ELSE WRITE( stdout, '(5x, "Non magnetic calculation with spin-orbit",/)') ENDIF ELSE WRITE( stdout, '(5x, "Noncollinear calculation without spin-orbit",/)') END IF ELSE WRITE(stdout,'(/)') END IF ! ! and here more detailed information. Description of the unit cell ! WRITE( stdout, '(2(3x,3(2x,"celldm(",i1,")=",f11.5),/))') (i, & celldm (i) , i = 1, 6) WRITE( stdout, '(5x, & & "crystal axes: (cart. coord. in units of alat)",/, & & 3(15x,"a(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (at (ipol, apol) , ipol = 1, 3) , apol = 1, 3) WRITE( stdout, '(5x, & &"reciprocal axes: (cart. coord. in units 2 pi/alat)",/, & & 3(15x,"b(",i1,") = (",3f8.4," ) ",/ ) )') (apol, & & (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3) ! ! description of the atoms inside the unit cell ! WRITE( stdout, '(/, 5x,"Atoms inside the unit cell: ")') WRITE( stdout, '(/,5x,"Cartesian axes")') WRITE( stdout, '(/,5x,"site n. atom mass ", & & " positions (alat units)")') WRITE( stdout, '(4x,i5,2x,a6,f8.4," tau(",i5, & & ") = (",3f11.5," )")') & &(na, atm (ityp (na) ) , amass (ityp (na) ), na, & &(tau (ipol, na) , ipol = 1, 3) , na = 1, nat) WRITE( stdout, '(/,5x,"Computing dynamical matrix for ")') WRITE( stdout, '(20x,"q = (",3f12.7," )")') (xq (ipol) , ipol = 1, 3) ! ! description of symmetries ! WRITE( stdout, * ) if (nsymq.le.1.and..not.minus_q) then WRITE( stdout, '(5x,"No symmetry!")') else if (minus_q) then WRITE( stdout, '(5x,i2," Sym.Ops. (with q -> -q+G )",/)') & nsymq + 1 else WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') nsymq endif endif if (iverbosity.eq.1) then WRITE( stdout, '(36x,"s",24x,"frac. trans.")') if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.gt.nsymq) then isym = irotmq WRITE( stdout, '(/,5x,"This transformation sends q -> -q+G")') else isym = isymq endif WRITE( stdout, '(/6x,"isym = ",i2,5x,a45/)') isymq, sname (isym) IF (noncolin.and.domag) & WRITE(stdout,'(1x, "Time Reversal",i3)') t_rev(isym) if (ftau (1, isym) .ne.0.or.ftau (2, isym) .ne.0.or.ftau (3, & isym) .ne.0) then ft1 = at (1, 1) * ftau (1, isym) / dfftp%nr1 + at (1, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (1, 3) * ftau (3, isym) / dfftp%nr3 ft2 = at (2, 1) * ftau (1, isym) / dfftp%nr1 + at (2, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (2, 3) * ftau (3, isym) / dfftp%nr3 ft3 = at (3, 1) * ftau (1, isym) / dfftp%nr1 + at (3, 2) * ftau ( & 2, isym) / dfftp%nr2 + at (3, 3) * ftau (3, isym) / dfftp%nr3 WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & & " ) f =( ",f10.7," )")') isymq, (s (1, & & ipol, isym) , ipol = 1, 3) , DBLE (ftau (1, isym) ) / DBLE (dfftp%nr1) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )")') (s (2, ipol, & &isym) , ipol = 1, 3) , DBLE (ftau (2, isym) ) / DBLE (dfftp%nr2) WRITE( stdout, '(17x," (",3(i6,5x), & & " ) ( ",f10.7," )"/)') (s (3, ipol, & & isym) , ipol = 1, 3) , DBLE (ftau (3, isym) ) / DBLE (dfftp%nr3) WRITE( stdout, '(1x,"cart.",4x,"s(",i2,") = (",3f11.7, & & " ) f =( ",f10.7," )")') isymq, & & (sr (1, ipol,isym) , ipol = 1, 3) , ft1 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )")') & (sr (2, ipol,isym) , ipol = 1, 3) , ft2 WRITE( stdout, '(17x," (",3f11.7, " ) ( ",f10.7," )"/)') & & (sr (3, ipol,isym) , ipol = 1, 3) , ft3 else WRITE( stdout, '(1x,"cryst.",3x,"s(",i2,") = (",3(i6,5x), & & " )")') isymq, (s (1, ipol, isym) , ipol = & &1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )")') (s (2, ipol, isym) & , ipol = 1, 3) WRITE( stdout, '(17x," (",3(i6,5x)," )"/)') (s (3, ipol, & isym) , ipol = 1, 3) WRITE( stdout, '(1x,"cart.",4x,"s(",i2,") = (",3f11.7, " )")') & isymq, (sr (1, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )")') & (sr (2, ipol,isym) , ipol = 1, 3) WRITE( stdout, '(17x," (",3f11.7," )"/)') & (sr (3, ipol,isym) , ipol = 1, 3) endif enddo endif ! ! Description of the reciprocal lattice vectors ! WRITE( stdout, '(/5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," FFT grid: (",i3, & & ",",i3,",",i3,")")') gcutm, ngm, dfftp%nr1, dfftp%nr2, dfftp%nr3 if (doublegrid) WRITE( stdout, '(5x,"G cutoff =",f10.4," (", & & i7," G-vectors)"," smooth grid: (",i3, & & ",",i3,",",i3,")")') gcutms, ngms, dffts%nr1, dffts%nr2, dffts%nr3 if (.NOT.lgauss) then WRITE( stdout, '(5x,"number of k points=",i6)') nkstot else WRITE( stdout, '(/5x,"number of k points=", i6, 2x, & & a," smearing, width (Ry)=",f8.4)') & & nkstot, TRIM(smearing), degauss endif IF (iverbosity==1 .or. (nkstot < 100 .and. .not.ldisp) ) then WRITE( stdout, '(23x,"cart. coord. in units 2pi/alat")') do ik = 1, nkstot WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, & (xk (ipol, ik) , ipol = 1, 3) , wk (ik) enddo ENDIF if (iverbosity.eq.1) then WRITE( stdout, '(/23x,"cryst. coord.")') do ik = 1, nkstot do ipol = 1, 3 xkg (ipol) = at (1, ipol) * xk (1, ik) + at (2, ipol) * xk (2, & ik) + at (3, ipol) * xk (3, ik) ! xkg are the components of xk in the reciprocal lattice basis enddo WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') & ik, (xkg (ipol) , ipol = 1, 3) , wk (ik) enddo endif CALL print_ps_info ( ) IF (search_sym.AND.iverbosity==1) THEN CALL write_group_info(.true.) ELSE IF (search_sym) THEN WRITE(stdout,'(/,5x,"Mode symmetry, ",a11," point group:")') gname ENDIF IF (lgamma_gamma) & WRITE(stdout,'(/5x,"k=gamma and q=gamma tricks are used")') IF (epsil) THEN WRITE( stdout, '(//5x,"Electric field:")') IF (lgamma_gamma) THEN WRITE(stdout,'(5x,"Dielectric constant and polarizability")') ELSE WRITE( stdout, '(5x,"Dielectric constant")') END IF IF (zue.AND.zeu) THEN WRITE( stdout, '(5x,"Born effective charges in two ways ")' ) ELSEIF (zue) THEN WRITE( stdout, '(5x,"Born effective charges as d P / d u")') ELSEIF (zeu) THEN WRITE( stdout, '(5x,"Born effective charges as d Force / d E")') END IF IF (lraman) & WRITE( stdout, '(5x,"Raman tensor")') IF (elop) & WRITE( stdout, '(5x,"Electro-optic tensor")') IF (fpol) THEN WRITE( stdout, '(5x,"Frequency Dependent Polarizability at (Ry) ")' ) WRITE( stdout, '(5x,8(f9.4,"i"))') (fiu(iu), iu=nfs,1,-1) ENDIF ENDIF WRITE( stdout, '(//5x,"Atomic displacements:")') WRITE( stdout, '(5x,"There are ",i3," irreducible representations")') nirr imode0 = 0 DO irr = 1, nirr IF (done_irr (irr)) then WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes -",a," Done")') irr, npert (irr),& TRIM( name_rap_mode(imode0+1) ) ELSEIF (comp_irr (irr)) then WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes -",a," To be done")') irr, npert (irr), & TRIM( name_rap_mode(imode0+1) ) ELSEIF (.NOT.comp_irr (irr)) THEN IF (lgamma_gamma) THEN IF ((irr-1)/3+1==nasr) THEN WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - Calculated using asr")') irr, npert (irr) done_irr(irr) = .TRUE. ELSEIF (with_symmetry(irr)==1) THEN WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - Calculated using symmetry")') irr, npert (irr) done_irr(irr) = .TRUE. ELSE WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes - Not done in this run")') irr, npert (irr) ENDIF ELSE WRITE( stdout, '(/, 5x,"Representation ",i5,i7, & & " modes -",a," Not done in this run")') irr, npert (irr), & TRIM( name_rap_mode(imode0+1) ) ENDIF ENDIF IF (iverbosity == 1) CALL write_modes_out(irr,imode0) imode0 = imode0 + npert(irr) ENDDO if (.not.all_comp) then WRITE( stdout, '(/,5x,"Compute atoms: ",8(i5,","))') (atomo (na) & , na = 1, nat_todo) endif write(stdout,'(/)') ! CALL flush_unit( stdout ) ! return end subroutine phq_summary PHonon/PH/io_dyn_mat_old.f900000644000175000017500000002261512341332530014150 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! Module dynamicalq ! ! All variables read from file that need dynamical allocation ! USE kinds, ONLY: DP COMPLEX(DP), ALLOCATABLE :: phiq(:,:,:,:,:) REAL(DP), ALLOCATABLE :: tau(:,:), zeu(:,:,:) INTEGER, ALLOCATABLE :: ityp(:) ! end module !----------------------------------------------------------------------- subroutine write_dyn_on_file (xq, phi, nat, iudyn) !----------------------------------------------------------------------- USE kinds, only : DP implicit none ! input variables integer :: iudyn, nat ! unit number ! number of atom in the unit cell complex(DP) :: phi (3, 3, nat, nat) ! the dynamical matrix real(DP) :: xq (3) ! the q vector ! local variables integer :: na, nb, icar, jcar ! counters on atoms ! cartesian coordinate counters write (iudyn, 9000) (xq (icar), icar = 1, 3) do na = 1, nat do nb = 1, nat write (iudyn, '(2i5)') na, nb do icar = 1, 3 ! write (iudyn, '(3e24.12)') (phi(icar,jcar,na,nb), jcar=1,3) write (iudyn, '(3(2f12.8,2x))') (phi(icar,jcar,na,nb), jcar=1,3) enddo enddo enddo return 9000 format(/,5x,'Dynamical Matrix in cartesian axes', & & //,5x,'q = ( ',3f14.9,' ) ',/) end subroutine write_dyn_on_file SUBROUTINE write_old_dyn_mat_head(iudyn) ! ! This routine is here for compatibility with the old code. ! It will be removed when the xml file format of the dynamical matrix ! will be tested. ! USE constants, ONLY: amu_ry USE ions_base, ONLY : ntyp => nsp, nat, ityp, tau, atm, amass USE cell_base, ONLY : ibrav, celldm, at USE run_info, ONLY : title IMPLICIT NONE INTEGER, INTENT(IN) :: iudyn INTEGER :: nt, na, i, j WRITE (iudyn, '("Dynamical matrix file")') WRITE (iudyn, '(a)') title WRITE (iudyn, '(i3,i5,i3,6f11.7)') ntyp, nat, ibrav, celldm IF (ibrav==0) THEN WRITE (iudyn,'("Basis vectors")') WRITE (iudyn,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3) END IF DO nt = 1, ntyp WRITE (iudyn, * ) nt, ' ''', atm (nt) , ' '' ', amu_ry*amass(nt) ENDDO DO na = 1, nat WRITE (iudyn, '(2i5,3f18.10)') na, ityp (na) , (tau (j, na) , j = 1, 3) ENDDO RETURN END SUBROUTINE write_old_dyn_mat_head ! !---------------------------------------------------------------------------- SUBROUTINE read_dyn_from_file( nqs, xq, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE dynamicalq, ONLY: phiq, tau, ityp, zeu USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_images, ONLY : intra_image_comm ! IMPLICIT NONE ! REAL(DP), PARAMETER :: eps8=1.D-8 ! I/O variables LOGICAL :: lrigid INTEGER :: nqs, ntyp, nat, ibrav REAL(DP) :: epsil(3,3) REAL(DP) :: xq(3,48), celldm(6), at(3,3), amass(ntyp) CHARACTER(LEN=3) atm(ntyp) ! local variables INTEGER :: ntyp1,nat1,ibrav1,ityp1 INTEGER :: i, j, na, nb, nt, ios REAL(DP) :: tau1(3), amass1, at1(3,3), celldm1(6), q2 REAL(DP) :: phir(3),phii(3) CHARACTER(LEN=75) :: line CHARACTER(LEN=3) :: atm1 LOGICAL, SAVE :: first =.TRUE. ! IF (ionode) THEN READ(1,*) READ(1,*) ENDIF IF (first) THEN ! ! read cell information from file ! IF (ionode) THEN READ(1,*) ntyp,nat,ibrav,(celldm(i),i=1,6) if (ibrav==0) then read (1,'(a)') atm1 ! for compatibility read (1,*) ((at(i,j),i=1,3),j=1,3) end if END IF CALL mp_bcast(ntyp, ionode_id, intra_image_comm) CALL mp_bcast(nat, ionode_id, intra_image_comm) CALL mp_bcast(ibrav, ionode_id, intra_image_comm) CALL mp_bcast(celldm, ionode_id, intra_image_comm) IF (ibrav==0) THEN CALL mp_bcast(at, ionode_id, intra_image_comm) ENDIF IF (ntyp.GT.nat) CALL errore('read_dyn_from_file','ntyp.gt.nat!!',ntyp) DO nt = 1,ntyp IF (ionode) READ(1,*) i,atm(nt),amass(nt) CALL mp_bcast(i, ionode_id, intra_image_comm) IF (i.NE.nt) CALL errore('read_dyn_from_file','wrong data read',nt) END DO CALL mp_bcast(atm, ionode_id, intra_image_comm) CALL mp_bcast(amass, ionode_id, intra_image_comm) ALLOCATE ( ityp(nat), tau(3,nat) ) DO na=1,nat IF (ionode) READ(1,*) i,ityp(na),(tau(j,na),j=1,3) CALL mp_bcast(i, ionode_id, intra_image_comm) IF (i.NE.na) CALL errore('read_dyn_from_file','wrong data read',na) END DO CALL mp_bcast(ityp, ionode_id, intra_image_comm) CALL mp_bcast(tau, ionode_id, intra_image_comm) ! ALLOCATE ( phiq (3,3,nat,nat,48), zeu (3,3,nat) ) ! first=.FALSE. lrigid=.FALSE. ! ELSE ! ! check cell information with previous one ! IF (ionode) READ(1,*) ntyp1,nat1,ibrav1,(celldm1(i),i=1,6) CALL mp_bcast(ntyp1, ionode_id, intra_image_comm) CALL mp_bcast(nat1, ionode_id, intra_image_comm) CALL mp_bcast(ibrav1, ionode_id, intra_image_comm) CALL mp_bcast(celldm1, ionode_id, intra_image_comm) IF (ntyp1.NE.ntyp) CALL errore('read_dyn_from_file','wrong ntyp',1) IF (nat1.NE.nat) CALL errore('read_dyn_from_file','wrong nat',1) IF (ibrav1.NE.ibrav) CALL errore('read_dyn_from_file','wrong ibrav',1) DO i=1,6 IF( abs (celldm1(i)-celldm(i)) > eps8 ) & CALL errore('read_dyn_from_file','wrong celldm',i) END DO if (ibrav==0) then IF (ionode) read (1,'(a)') atm1 ! for compatibility IF (ionode) read (1,*) ((at1(i,j),i=1,3),j=1,3) CALL mp_bcast(at1, ionode_id, intra_image_comm) do i=1,3 do j=1,3 if( abs (at1(i,j)-at(i,j)) > eps8) & CALL errore('read_dyn_from_file','wrong at(i,j)',i+3*(j-1)) end do end do end if DO nt = 1,ntyp IF (ionode) READ(1,*) i,atm1,amass1 CALL mp_bcast(i, ionode_id, intra_image_comm) CALL mp_bcast(atm1, ionode_id, intra_image_comm) CALL mp_bcast(amass1, ionode_id, intra_image_comm) IF (i.NE.nt) CALL errore('read_dyn_from_file','wrong data read',nt) IF (atm1.NE.atm(nt)) CALL errore('read_dyn_from_file','wrong atm',nt) IF (abs(amass1-amass(nt)) > eps8 ) & CALL errore('read_dyn_from_file','wrong amass',nt) END DO DO na=1,nat IF (ionode) READ(1,*) i,ityp1,(tau1(j),j=1,3) CALL mp_bcast(i, ionode_id, intra_image_comm) CALL mp_bcast(ityp1, ionode_id, intra_image_comm) CALL mp_bcast(tau1, ionode_id, intra_image_comm) IF (i.NE.na) CALL errore('read_dyn_from_file','wrong data read',na) IF (ityp1.NE.ityp(na)) CALL errore('read_dyn_from_file','wrong ityp',na) IF ( abs (tau1(1)-tau(1,na)) > eps8 .OR. & abs (tau1(2)-tau(2,na)) > eps8 .OR. & abs (tau1(3)-tau(3,na)) > eps8 ) & CALL errore('read_dyn_from_file','wrong tau',na) END DO END IF ! ! nqs = 0 100 CONTINUE IF (ionode) THEN READ(1,*,iostat=ios) IF(ios==0) READ(1,'(a)',iostat=ios) line ENDIF CALL mp_bcast(ios, ionode_id, intra_image_comm) IF(ios==0) CALL mp_bcast(line, ionode_id, intra_image_comm) ! IF (ios/=0 .or. line(6:14).NE.'Dynamical') THEN IF (nqs.EQ.0) CALL errore('read_dyn_from_file',' stop with nqs=0 !!',1) q2 = xq(1,nqs)**2 + xq(2,nqs)**2 + xq(3,nqs)**2 IF (q2.NE.0.d0) RETURN DO WHILE (line(6:15).NE.'Dielectric') IF (ionode) READ(1,'(a)',iostat=ios) line CALL mp_bcast(ios, ionode_id, intra_image_comm) IF (ios /=0) GOTO 200 CALL mp_bcast(line,ionode_id, intra_image_comm) END DO lrigid=.TRUE. IF (ionode) THEN READ(1,*) ((epsil(i,j),j=1,3),i=1,3) READ(1,*) READ(1,*) READ(1,*) ENDIF CALL mp_bcast(epsil,ionode_id, intra_image_comm) WRITE (stdout,*) 'macroscopic fields =',lrigid WRITE (stdout,'(3f10.5)') ((epsil(i,j),j=1,3),i=1,3) IF (ionode) THEN DO na=1,nat READ(1,*) READ(1,*) ((zeu(i,j,na),j=1,3),i=1,3) WRITE (stdout,*) ' na= ', na WRITE (stdout,'(3f10.5)') ((zeu(i,j,na),j=1,3),i=1,3) END DO END IF CALL mp_bcast(zeu,ionode_id, intra_image_comm) RETURN 200 WRITE (stdout,*) ' Dielectric Tensor not found' lrigid=.FALSE. RETURN END IF ! nqs = nqs + 1 IF (ionode) THEN READ(1,*) READ(1,'(a)') line READ(line(11:75),*) (xq(i,nqs),i=1,3) READ(1,*) ENDIF CALL mp_bcast(xq(:,nqs), ionode_id, intra_image_comm) ! DO na=1,nat DO nb=1,nat IF (ionode) READ(1,*) i,j CALL mp_bcast(i, ionode_id, intra_image_comm) CALL mp_bcast(j, ionode_id, intra_image_comm) IF (i.NE.na) CALL errore('read_dyn_from_file','wrong na read',na) IF (j.NE.nb) CALL errore('read_dyn_from_file','wrong nb read',nb) DO i=1,3 IF (ionode) READ (1,*) (phir(j),phii(j),j=1,3) CALL mp_bcast(phir, ionode_id, intra_image_comm) CALL mp_bcast(phii, ionode_id, intra_image_comm) DO j = 1,3 phiq (i,j,na,nb,nqs) = CMPLX(phir(j),phii(j),kind=DP) END DO END DO END DO END DO ! go to 100 ! END SUBROUTINE read_dyn_from_file ! PHonon/PH/incdrhous.f900000644000175000017500000001013512341332530013160 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhous (drhoscf, weight, ik, dbecsum, evcr, wgg, becq, & alpq, mode) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due ! to the displacement of the augmentation charge. Only the ! smooth part is computed here. ! USE kinds, only : DP USE ions_base, ONLY : ntyp => nsp, nat, ityp USE cell_base, ONLY : omega USE fft_base, ONLY : dffts USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE noncollin_module, ONLY : npol USE uspp, ONLY : nkb, qq USE uspp_param,ONLY : nhm, nh USE wvfct, ONLY : nbnd, npwx USE qpoint, ONLY : nksq, igkq, npwq, ikks USE phus, ONLY : becp1, alphap USE control_ph, ONLY: nbnd_occ USE eqv, ONLY : evq, dpsi USE modes, ONLY : u USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE becmod, ONLY : bec_type implicit none integer :: ik, mode ! input: the k point ! input: the mode which is computed real(DP) :: weight, wgg (nbnd, nbnd, nksq) ! input: the weight of the k point ! input: the weights complex(DP) :: evcr (dffts%nnr, nbnd), drhoscf (dffts%nnr), & dbecsum(nhm * (nhm + 1) / 2, nat) ! input: the wavefunctions at k in real ! output: the change of the charge densi ! inp/out: the accumulated dbec type(bec_type) :: becq (nksq), &! (nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: ps1 (:,:), dpsir (:) ! auxiliary space ! the change of wavefunctions in real sp integer :: ibnd, jbnd, nt, na, mu, ih, jh, ikb, jkb, ijkb0, & startb, lastb, ipol, ikk, ir, ig ! counters call start_clock ('incdrhous') allocate (dpsir( dffts%nnr)) allocate (ps1 ( nbnd , nbnd)) call divide (intra_bgrp_comm, nbnd, startb, lastb) ps1 (:,:) = (0.d0, 0.d0) ikk=ikks(ik) ! ! Here we prepare the two terms ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then mu = 3 * (na - 1) if (abs(u(mu+1,mode)) + abs(u(mu+2,mode)) & + abs(u(mu+3,mode)) > 1.0d-12) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ibnd = 1, nbnd do jbnd = startb, lastb do ipol = 1, 3 mu = 3 * (na - 1) + ipol ps1(ibnd,jbnd) = ps1(ibnd,jbnd) - qq(ih,jh,nt) * & ( alphap(ipol,ik)%k(ikb,ibnd) * CONJG(becq(ik)%k(jkb,jbnd)) + & becp1(ik)%k(ikb,ibnd) * CONJG(alpq(ipol,ik)%k(jkb,jbnd)) ) * & wgg (ibnd, jbnd, ik) * u (mu, mode) enddo enddo enddo enddo enddo endif ijkb0 = ijkb0 + nh (nt) endif enddo enddo #ifdef __MPI call mp_sum (ps1,intra_bgrp_comm) #endif dpsi (:,:) = (0.d0, 0.d0) wgt = 2.d0 * weight / omega do ibnd = 1, nbnd_occ (ikk) do jbnd = 1, nbnd call zaxpy (npwq, ps1(ibnd,jbnd), evq(1,jbnd), 1, dpsi(1,ibnd), 1) enddo dpsir(:) = (0.d0, 0.d0) do ig = 1, npwq dpsir(nls(igkq(ig))) = dpsi (ig, ibnd) enddo CALL invfft ('Wave', dpsir, dffts) do ir = 1, dffts%nnr drhoscf(ir) = drhoscf(ir) + wgt * dpsir(ir) * CONJG(evcr(ir,ibnd)) enddo enddo call addusdbec (ik, weight, dpsi, dbecsum) deallocate (ps1) deallocate (dpsir) call stop_clock ('incdrhous') return end subroutine incdrhous PHonon/PH/drhodv.f900000644000175000017500000001216512341332530012455 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drhodv (nu_i0, nper, drhoscf) !----------------------------------------------------------------------- ! ! This subroutine computes the electronic term ! of the dynamical matrix. ! Eq. B35 of PRB 64, 235118 (2001). The contribution of ! the nonlocal potential is calculated in rhodvnl, the ! contribution of the local potential in drhodvloc. ! Note that drhoscf contain only the smooth part of the ! induced charge density, calculated in solve linter. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE klist, ONLY : xk USE gvect, ONLY : g USE cell_base, ONLY : tpiba USE lsda_mod, ONLY : current_spin, lsda, isk, nspin USE wvfct, ONLY : npw, npwx, nbnd, igk USE uspp, ONLY : nkb, vkb USE becmod, ONLY : calbec, bec_type, becscal, allocate_bec_type, & deallocate_bec_type USE fft_base, ONLY : dfftp USE io_global, ONLY : stdout USE buffers, ONLY : get_buffer USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE io_files, ONLY: iunigk USE dynmat, ONLY : dyn, dyn_rec USE modes, ONLY : u USE qpoint, ONLY : nksq, npwq, igkq, ikks, ikqs USE eqv, ONLY : dpsi USE units_ph, ONLY : lrdwf, iudwf USE control_ph, ONLY : lgamma USE mp_pools, ONLY : inter_pool_comm USE mp, ONLY : mp_sum implicit none integer :: nper, nu_i0 ! input: number of perturbations of this represent ! input: the initial position of the mode complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, nper) ! the change of density due to perturbations integer :: mu, ik, ikq, ig, nu_i, nu_j, na_jcart, ibnd, nrec, & ipol, ikk, ipert ! counters ! ikk: record position for wfc at k complex(DP) :: fact, ps, dynwrk (3 * nat, 3 * nat), & wdyn (3 * nat, 3 * nat), zdotc complex(DP), allocatable :: aux (:,:) ! work space TYPE (bec_type), POINTER :: dbecq(:), dalpq(:,:) ! ! Initialize the auxiliary matrix wdyn ! call start_clock ('drhodv') ALLOCATE (dbecq(nper)) ALLOCATE (dalpq(3,nper)) DO ipert=1,nper call allocate_bec_type ( nkb, nbnd, dbecq(ipert) ) DO ipol=1,3 call allocate_bec_type ( nkb, nbnd, dalpq(ipol,ipert) ) ENDDO END DO allocate (aux ( npwx*npol , nbnd)) dynwrk(:,:) = (0.d0, 0.d0) wdyn (:,:) = (0.d0, 0.d0) ! ! We need a sum over all k points ... ! if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk ikk = ikks(ik) ikq = ikqs(ik) if (lgamma) then npwq = npw else if (nksq > 1) read (iunigk) npwq, igkq endif if (lsda) current_spin = isk (ikk) call init_us_2 (npwq, igkq, xk (1, ikq), vkb) do mu = 1, nper nrec = (mu - 1) * nksq + ik if (nksq > 1 .or. nper > 1) call get_buffer(dpsi, lrdwf, iudwf, nrec) call calbec (npwq, vkb, dpsi, dbecq(mu) ) do ipol = 1, 3 aux=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npwq aux (ig, ibnd) = dpsi (ig, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq (ig) ) ) enddo if (noncolin) then do ig = 1, npwq aux (ig+npwx, ibnd) = dpsi (ig+npwx, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq (ig) ) ) enddo endif enddo call calbec (npwq, vkb, aux, dalpq(ipol,mu) ) enddo enddo fact = CMPLX(0.d0, tpiba,kind=DP) DO ipert=1,nper DO ipol=1,3 CALL becscal(fact,dalpq(ipol,ipert),nkb,nbnd) ENDDO ENDDO call drhodvnl (ik, ikk, nper, nu_i0, dynwrk, dbecq, dalpq) enddo ! ! put in the basis of the modes ! do nu_i = 1, 3 * nat do nu_j = 1, 3 * nat ps = (0.0d0, 0.0d0) do na_jcart = 1, 3 * nat ps = ps + dynwrk (nu_i, na_jcart) * u (na_jcart, nu_j) enddo wdyn (nu_i, nu_j) = wdyn (nu_i, nu_j) + ps enddo enddo ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( wdyn, inter_pool_comm ) ! ! add the contribution of the local part of the perturbation ! call drhodvloc (nu_i0, nper, drhoscf, wdyn) ! ! add to the rest of the dynamical matrix ! ! WRITE( stdout,*) 'drhodv dyn, wdyn' ! call tra_write_matrix('drhodv dyn',dyn,u,nat) ! call tra_write_matrix('drhodv wdyn',wdyn,u,nat) dyn (:,:) = dyn (:,:) + wdyn (:,:) dyn_rec(:,:) = dyn_rec(:,:) + wdyn(:,:) deallocate (aux) do ipert=1,nper do ipol=1,3 call deallocate_bec_type ( dalpq(ipol,ipert) ) enddo end do deallocate (dalpq) do ipert=1,nper call deallocate_bec_type ( dbecq(ipert) ) end do deallocate(dbecq) call stop_clock ('drhodv') return end subroutine drhodv PHonon/PH/psym_dmag.f900000644000175000017500000000341012341332530013140 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psym_dmag (nper, irr, dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the charge density. ! USE kinds, ONLY : DP USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : minus_q, nsymq USE mp_bands, ONLY : me_bgrp USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! INTEGER :: nper, irr ! the number of perturbations ! the representation under consideration COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin_mag, nper) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symm IF (nsymq.EQ.1.AND. (.NOT.minus_q) ) RETURN CALL start_clock ('psym_dmag') ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, nper)) npp0 = 1 DO i = 1, me_bgrp npp0 = npp0 + dfftp%npp (i) * dfftp%nnp ENDDO DO iper = 1, nper DO is = 1, nspin_mag CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL sym_dmag (nper, irr, ddvtosym) DO iper = 1, nper DO is = 1, nspin_mag CALL zcopy (dfftp%npp (me_bgrp+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) CALL stop_clock ('psym_dmag') #else CALL sym_dmag (nper, irr, dvtosym) #endif RETURN END SUBROUTINE psym_dmag PHonon/PH/add_zstar_ue_us.f900000644000175000017500000000754512341332530014350 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------- subroutine add_zstar_ue_us(imode0,npe) !----------===============------------------------------- ! add the contribution of the modes imode0+1 -> imode+npe ! to the effective charges Z(Us,E) (Us=scf,E=bare) ! ! This subroutine is just for the USPP case ! ! trans =.true. is needed for this calculation to be meaningful ! USE kinds, ONLY : DP USE klist, ONLY : xk, wk USE uspp, ONLY : nkb, vkb USE wvfct, ONLY : npwx, npw, nbnd, igk USE noncollin_module, ONLY : npol USE wavefunctions_module, ONLY : evc USE io_files, ONLY: iunigk USE buffers, ONLY: get_buffer USE qpoint, ONLY : npwq, nksq USE efield_mod, ONLY: zstarue0_rec USE control_ph, ONLY : nbnd_occ USE eqv, ONLY : dpsi, dvpsi USE modes, ONLY : u USE units_ph, ONLY : iucom, lrcom, iuwfc, lrwfc USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none integer, intent(in) :: imode0, npe integer :: ik, jpol, nrec, mode, ipert, ibnd, jbnd, i,j real(DP) :: weight complex(DP), allocatable :: pdsp(:,:) complex(DP), allocatable :: dvkb(:,:,:) ! auxiliary space for call start_clock('add_zstar_us') ! call compute_qdipol(dpqq) allocate (pdsp(nbnd,nbnd)) allocate (dvkb(npwx,nkb,3)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1, ik), vkb) call dvkb3(ik,dvkb) do ipert = 1, npe mode = imode0 + ipert do jpol = 1, 3 dvpsi = (0.d0,0.d0) ! ! read/compute the Commutator with the additional term call dvpsi_e(ik,jpol) ! ! Calculate the matrix elements ! Note: we need becp1 ! pdsp = (0.d0,0.d0) call psidspsi (ik, u (1, mode), pdsp ) #ifdef __MPI call mp_sum(pdsp, intra_bgrp_comm ) #endif ! ! add the term of the double summation ! do ibnd = 1, nbnd_occ(ik) do jbnd = 1, nbnd_occ(ik) zstarue0_rec(mode,jpol)=zstarue0_rec(mode,jpol) + & weight * & dot_product(evc(1:npwx*npol,ibnd), & dvpsi(1:npwx*npol,jbnd))*pdsp(jbnd,ibnd) enddo enddo dvpsi = (0.d0,0.d0) dpsi = (0.d0,0.d0) ! ! For the last part, we read the commutator from disc, ! but this time we calculate ! dS/du P_c [H-eS]|psi> + (dK(r)/du - dS/du)r|psi> ! ! first we read P_c [H-eS]|psi> and store it in dpsi ! nrec = (jpol - 1) * nksq + ik call get_buffer (dpsi, lrcom, iucom, nrec) ! ! Apply the matrix dS/du, the result is stored in dvpsi ! call add_for_charges(ik, u(1,mode)) ! ! Add (dK(r)/du - dS/du) r | psi> ! call add_dkmds(ik, u(1,mode),jpol, dvkb) ! ! And calculate finally the scalar product ! do ibnd = 1, nbnd_occ(ik) zstarue0_rec(mode,jpol)=zstarue0_rec(mode,jpol) - weight * & dot_product(evc(1:npwx*npol,ibnd),dvpsi(1:npwx*npol,ibnd)) enddo enddo enddo enddo deallocate(dvkb) deallocate(pdsp) call stop_clock('add_zstar_us') return end subroutine add_zstar_ue_us PHonon/PH/setup_dgc.f900000644000175000017500000001436612341332530013151 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine setup_dgc !----------------------------------------------------------------------- ! Allocate and setup all variable needed in the gradient correction case ! ! GGA+LSDA is allowed. ADC (September 1999). ! GGA+LSDA+NLCC is allowed. ADC (November 1999). ! GGA+noncollinear+NLCC is allowed. ADC (June 2007). ! USE constants,ONLY : e2 USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY: fwfft USE gvect, ONLY : ngm, g, nl USE spin_orb, ONLY : domag USE scf, ONLY : rho, rho_core, rhog_core USE noncollin_module, ONLY : noncolin, ux, nspin_gga, nspin_mag USE wavefunctions_module, ONLY : psic USE kinds, only : DP use funct, only : dft_is_gradient, gcxc, gcx_spin, gcc_spin, dgcxc, & dgcxc_spin USE gc_ph, ONLY: grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & vsgga, segni USE nlcc_ph, ONLY : nlcc_any implicit none integer :: k, is, ipol, jpol, ir real(DP) :: grho2 (2), rh, zeta, grh2, fac, sx, sc, & v1x, v2x, v1c, v2c, vrrx, vsrx, vssx, vrrc, vsrc, vssc, v1xup, & v1xdw, v2xup, v2xdw, v1cup, v1cdw, vrrxup, vrrxdw, vrsxup, vrsxdw, & vssxup, vssxdw, vrrcup, vrrcdw, vrscup, vrscdw, vrzcup, vrzcdw, & amag, seg, seg0 COMPLEX(DP), ALLOCATABLE :: rhogout(:,:) real(DP), allocatable :: rhoout(:,:) real (DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10 if ( .not. dft_is_gradient() ) return IF (noncolin.AND.domag) THEN allocate (segni (dfftp%nnr)) allocate (vsgga (dfftp%nnr)) allocate (gmag (3, dfftp%nnr, nspin_mag)) gmag=0.0_dp ENDIF IF(.NOT.ALLOCATED(dvxc_rr)) ALLOCATE (dvxc_rr(dfftp%nnr, nspin_gga , nspin_gga)) IF(.NOT.ALLOCATED(dvxc_sr)) ALLOCATE (dvxc_sr(dfftp%nnr, nspin_gga , nspin_gga)) IF(.NOT.ALLOCATED(dvxc_ss)) ALLOCATE (dvxc_ss(dfftp%nnr, nspin_gga , nspin_gga)) IF(.NOT.ALLOCATED(dvxc_s)) ALLOCATE (dvxc_s (dfftp%nnr, nspin_gga , nspin_gga)) IF(.NOT.ALLOCATED(grho)) ALLOCATE (grho ( 3 , dfftp%nnr, nspin_gga)) IF(.NOT.ALLOCATED(rhoout)) ALLOCATE (rhoout ( dfftp%nnr, nspin_gga)) dvxc_rr(:,:,:) = 0.d0 dvxc_sr(:,:,:) = 0.d0 dvxc_ss(:,:,:) = 0.d0 dvxc_s (:,:,:) = 0.d0 grho (:,:,:) = 0.d0 ! ! add rho_core ! fac = 1.d0 / DBLE (nspin_gga) IF (noncolin.and.domag) THEN allocate(rhogout(ngm,nspin_mag)) call compute_rho(rho%of_r,rhoout,segni,dfftp%nnr) DO is = 1, nspin_gga ! if (nlcc_any) rhoout(:,is) = fac * rho_core(:) + rhoout(:,is) psic(:) = rhoout(:,is) ! CALL fwfft ('Dense', psic, dfftp) ! rhogout(:,is) = psic(nl(:)) ! ! CALL gradrho(dfftp%nnr, rhogout(1,is), ngm, g, nl, grho(1,1,is) ) ! END DO DEALLOCATE(rhogout) ELSE do is = 1, nspin_gga rhoout(:,is) = rho%of_r(:,is) enddo if (nlcc_any) then do is = 1, nspin_gga rhoout(:,is) = fac * rho_core(:) + rho%of_r(:,is) rho%of_g(:,is) = fac * rhog_core(:) + rho%of_g(:,is) enddo endif do is = 1, nspin_gga call gradrho (dfftp%nnr, rho%of_g (1, is), ngm, g, nl, grho (1, 1, is) ) enddo END IF do k = 1, dfftp%nnr grho2 (1) = grho (1, k, 1) **2 + grho (2, k, 1) **2 + grho (3, k, 1) **2 if (nspin_gga == 1) then if (abs (rhoout (k, 1) ) > epsr .and. grho2 (1) > epsg) then call gcxc (rhoout (k, 1), grho2(1), sx, sc, v1x, v2x, v1c, v2c) call dgcxc (rhoout (k, 1), grho2(1), vrrx, vsrx, vssx, vrrc, & vsrc, vssc) dvxc_rr (k, 1, 1) = e2 * (vrrx + vrrc) dvxc_sr (k, 1, 1) = e2 * (vsrx + vsrc) dvxc_ss (k, 1, 1) = e2 * (vssx + vssc) dvxc_s (k, 1, 1) = e2 * (v2x + v2c) endif else grho2 (2) = grho(1, k, 2) **2 + grho(2, k, 2) **2 + grho(3, k, 2) **2 rh = rhoout (k, 1) + rhoout (k, 2) grh2 = (grho (1, k, 1) + grho (1, k, 2) ) **2 + (grho (2, k, 1) & + grho (2, k, 2) ) **2 + (grho (3, k, 1) + grho (3, k, 2) ) ** 2 call gcx_spin (rhoout (k, 1), rhoout (k, 2), grho2 (1), grho2 (2), & sx, v1xup, v1xdw, v2xup, v2xdw) call dgcxc_spin (rhoout (k, 1), rhoout (k, 2), grho (1, k, 1), & grho (1, k, 2), vrrxup, vrrxdw, vrsxup, vrsxdw, vssxup, vssxdw, & vrrcup, vrrcdw, vrscup, vrscdw, vssc, vrzcup, vrzcdw) if (rh > epsr) then zeta = (rhoout (k, 1) - rhoout (k, 2) ) / rh call gcc_spin (rh, zeta, grh2, sc, v1cup, v1cdw, v2c) dvxc_rr (k, 1, 1) = e2 * (vrrxup + vrrcup + vrzcup * & (1.d0 - zeta) / rh) dvxc_rr (k, 1, 2) = e2 * (vrrcup - vrzcup * (1.d0 + zeta) / rh) dvxc_rr (k, 2, 1) = e2 * (vrrcdw + vrzcdw * (1.d0 - zeta) / rh) dvxc_rr (k, 2, 2) = e2 * (vrrxdw + vrrcdw - vrzcdw * & (1.d0 + zeta) / rh) dvxc_s (k, 1, 1) = e2 * (v2xup + v2c) dvxc_s (k, 1, 2) = e2 * v2c dvxc_s (k, 2, 1) = e2 * v2c dvxc_s (k, 2, 2) = e2 * (v2xdw + v2c) else dvxc_rr (k, 1, 1) = 0.d0 dvxc_rr (k, 1, 2) = 0.d0 dvxc_rr (k, 2, 1) = 0.d0 dvxc_rr (k, 2, 2) = 0.d0 dvxc_s (k, 1, 1) = 0.d0 dvxc_s (k, 1, 2) = 0.d0 dvxc_s (k, 2, 1) = 0.d0 dvxc_s (k, 2, 2) = 0.d0 endif dvxc_sr (k, 1, 1) = e2 * (vrsxup + vrscup) dvxc_sr (k, 1, 2) = e2 * vrscup dvxc_sr (k, 2, 1) = e2 * vrscdw dvxc_sr (k, 2, 2) = e2 * (vrsxdw + vrscdw) dvxc_ss (k, 1, 1) = e2 * (vssxup + vssc) dvxc_ss (k, 1, 2) = e2 * vssc dvxc_ss (k, 2, 1) = e2 * vssc dvxc_ss (k, 2, 2) = e2 * (vssxdw + vssc) endif enddo if (noncolin.and.domag) then call compute_vsgga(rhoout, grho, vsgga) else if (nlcc_any) then do is = 1, nspin_gga rho%of_g(:,is) = rho%of_g(:,is) - fac * rhog_core(:) enddo endif endif DEALLOCATE(rhoout) return end subroutine setup_dgc PHonon/PH/davcio_drho.f900000644000175000017500000000461412341332530013450 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE davcio_drho( drho, lrec, iunit, nrec, isw ) !---------------------------------------------------------------------------- ! ! ... reads/writes variation of the charge with respect to a perturbation ! ... on a file. ! ... isw = +1 : gathers data from the processors, writes to a single file ! ... isw = -1 : reads data from a single file and distributes them ! USE kinds, ONLY : DP USE fft_base, ONLY : dfftp, cgather_sym, cscatter_sym USE io_global, ONLY : ionode, ionode_id USE mp_pools, ONLY : inter_pool_comm, me_pool USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast, mp_barrier USE noncollin_module, ONLY : nspin_mag ! IMPLICIT NONE ! INTEGER :: iunit, lrec, nrec, isw COMPLEX(DP) :: drho(dfftp%nnr,nspin_mag) ! #ifdef __MPI ! ! ... local variables ! INTEGER :: is LOGICAL :: exst COMPLEX(DP), ALLOCATABLE :: ddrho(:,:) ! ! IF ( ionode ) INQUIRE (UNIT = iunit, OPENED = exst) CALL mp_bcast(exst,ionode_id, intra_image_comm) IF (.NOT.exst) RETURN ALLOCATE( ddrho( dfftp%nr1x*dfftp%nr2x*dfftp%nr3x , nspin_mag) ) ! IF ( isw == 1 ) THEN ! ! ... First task is the only task allowed to write the file ! DO is = 1, nspin_mag ! CALL cgather_sym( drho(:,is), ddrho(:,is) ) ! END DO ! call mp_barrier(intra_image_comm) ! IF ( ionode ) THEN CALL davcio( ddrho, lrec, iunit, nrec, + 1 ) END IF ! ELSE IF ( isw < 0 ) THEN ! ! ... First task reads and broadcasts ddrho to all pools ! IF ( ionode ) THEN CALL davcio( ddrho, lrec, iunit, nrec, - 1 ) ENDIF ! CALL mp_bcast( ddrho, ionode_id, inter_pool_comm ) ! ! ... distributes ddrho between between the tasks of the pool ! DO is = 1, nspin_mag ! CALL cscatter_sym ( ddrho(:,is), drho(:,is) ) ! END DO ! END IF ! DEALLOCATE( ddrho ) ! #else ! CALL davcio( drho, lrec, iunit, nrec, isw ) ! ! #endif ! RETURN ! END SUBROUTINE davcio_drho PHonon/PH/io_pattern.f900000644000175000017500000000351012341332530013325 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- SUBROUTINE io_pattern (nat,fildrho,nirr,npert,u,xq,directory,iflag) !--------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE dfile_autoname, ONLY : dfile_name USE io_files, ONLY : prefix, tmp_dir, seqopn USE cell_base, ONLY : at IMPLICIT NONE ! ! the i/o variables first ! INTEGER :: nirr, npert(3*nat), iflag, nat COMPLEX(DP) :: u(3*nat,3*nat) REAL(DP) :: xq(3) CHARACTER (len=256),INTENT(in):: directory ! where to read/write the file CHARACTER (len=*) :: fildrho ! name of the file CHARACTER (len=256):: filname ! complete name of the file ! ! here the local variables ! INTEGER :: i,iunit INTEGER, EXTERNAL :: find_free_unit LOGICAL :: exst IF (ABS(iflag).NE.1) CALL errore('io_pattern','wrong iflag',1+ABS(iflag)) iunit = find_free_unit() filname = TRIM(dfile_name(xq, at, fildrho, TRIM(directory)//prefix, (iflag>0),-1)) //".pat" CALL seqopn(iunit,filname,'formatted',exst, directory) IF (iflag.GT.0) THEN !WRITE( stdout,'(5x,"WRITING PATTERNS TO FILE ",2a)') TRIM(directory), TRIM(filname) WRITE(iunit,*) nirr WRITE(iunit,*) (npert(i),i=1,nirr) WRITE(iunit,*) u WRITE(iunit,*) xq ELSE !WRITE( *,'(5x,"READING PATTERNS FROM FILE ",2a)') TRIM(directory), TRIM(filname) READ(iunit,*) nirr READ(iunit,*) (npert(i),i=1,nirr) READ(iunit,*) u READ(iunit,*) xq END IF ! CLOSE (iunit) RETURN END SUBROUTINE io_pattern PHonon/PH/tra_write_matrix.f900000644000175000017500000000260412341332530014550 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . !----------------------------------------------------------------------- subroutine tra_write_matrix (alpha, adyn, u, nat) !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE kinds, only : DP USE cell_base, only : at, bg USE symm_base, only : s, irt, invs USE modes, only : rtau, nsymq, irotmq, minus_q USE qpoint, only : xq implicit none ! ! This routine writes on output the symmetrized dynamical matrix in ! cartesian coordinates. The input matrix adyn is in the basis of ! the modes. ! On output adyn is unchanged ! integer :: i, j, na, nb, nat complex(DP) :: adyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat) complex(DP) :: auxdyn (3*nat, 3*nat) character (len=*) :: alpha auxdyn=adyn CALL symdyn_munu_new (auxdyn, u, xq, s, invs, rtau, irt, at, bg, & nsymq, nat, irotmq, minus_q) WRITE( stdout, '(a)') alpha do na = 1, nat do nb = 1, nat WRITE( stdout, '(2i4)') na, nb do i = 1, 3 WRITE( stdout, '(6f12.7)') (auxdyn(3*(na-1)+i, 3*(nb-1)+j),j=1,3) enddo enddo enddo return end subroutine tra_write_matrix PHonon/PH/ch_psi_all.f900000644000175000017500000001560312341332530013264 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE ch_psi_all (n, h, ah, e, ik, m) !----------------------------------------------------------------------- ! ! This routine applies the operator ( H - \epsilon S + alpha_pv P_v) ! to a vector h. The result is given in Ah. ! ! Merged with lr_ch_psi_all June 2011. This function is now used both ! in ph.x and turbo_lanczos.x ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, nbnd USE becmod, ONLY : bec_type, becp, calbec USE uspp, ONLY : nkb, vkb USE fft_base, ONLY : dffts USE wvfct, ONLY : npwx, igk USE qpoint, ONLY : igkq USE noncollin_module, ONLY : noncolin, npol USE control_ph, ONLY : alpha_pv, nbnd_occ, lgamma USE eqv, ONLY : evq USE qpoint, ONLY : ikqs USE mp_bands, ONLY : intra_bgrp_comm, ntask_groups USE mp, ONLY : mp_sum !Needed only for TDDFPT USE control_flags, ONLY : gamma_only, tddfpt USE wavefunctions_module, ONLY : evc IMPLICIT NONE INTEGER, INTENT(IN) :: n, m, ik ! input: the dimension of h ! input: the number of bands ! input: the k point REAL(DP), INTENT(IN) :: e (m) ! input: the eigenvalue COMPLEX(DP), INTENT(IN) :: h (npwx*npol, m) complex(DP), INTENT(OUT) :: ah (npwx*npol, m) ! input: the vector ! output: the operator applied to the vector ! ! local variables ! INTEGER :: ibnd, ikq, ig ! counter on bands ! the point k+q ! counter on G vetors COMPLEX(DP), ALLOCATABLE :: ps (:,:), hpsi (:,:), spsi (:,:) ! scalar products ! the product of the Hamiltonian and h ! the product of the S matrix and h INTEGER, ALLOCATABLE :: ibuf(:) CALL start_clock ('ch_psi') ! ! This routine is task groups aware ! IF (ntask_groups > 1) dffts%have_task_groups=.TRUE. ALLOCATE (ps ( nbnd , m)) ALLOCATE (hpsi( npwx*npol , m)) ALLOCATE (spsi( npwx*npol , m)) hpsi (:,:) = (0.d0, 0.d0) spsi (:,:) = (0.d0, 0.d0) ! ! compute the product of the hamiltonian with the h vector ! IF (dffts%have_task_groups) THEN ! ! With task groups we use the Hpsi routine of PW parallelized ! on task groups ! IF (.NOT.lgamma) THEN ALLOCATE(ibuf(npwx)) ibuf=igk igk=igkq ENDIF CALL h_psi (npwx, n, m, h, hpsi) CALL s_psi (npwx, n, m, h, spsi) IF (.NOT.lgamma) THEN igk=ibuf DEALLOCATE(ibuf) ENDIF ELSE CALL h_psiq (npwx, n, m, h, hpsi, spsi) ENDIF CALL start_clock ('last') ! ! then we compute the operator H-epsilon S ! ah=(0.d0,0.d0) DO ibnd = 1, m DO ig = 1, n ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO ig = 1, n ah (ig+npwx,ibnd)=hpsi(ig+npwx,ibnd)-e(ibnd)*spsi(ig+npwx,ibnd) ENDDO ENDDO ENDIF IF(gamma_only) THEN CALL ch_psi_all_gamma() ELSE IF(tddfpt) THEN ikq = ik evq => evc ELSE ikq = ikqs(ik) ENDIF CALL ch_psi_all_k() ENDIF DEALLOCATE (spsi) DEALLOCATE (hpsi) DEALLOCATE (ps) IF (tddfpt) NULLIFY(evq) dffts%have_task_groups=.FALSE. CALL stop_clock ('last') CALL stop_clock ('ch_psi') RETURN CONTAINS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !K-point part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! SUBROUTINE ch_psi_all_k() USE becmod, ONLY : becp, calbec IMPLICIT NONE ! ! Here we compute the projector in the valence band ! ps (:,:) = (0.d0, 0.d0) IF (noncolin) THEN CALL zgemm ('C', 'N', nbnd_occ (ikq) , m, npwx*npol, (1.d0, 0.d0) , evq, & npwx*npol, spsi, npwx*npol, (0.d0, 0.d0) , ps, nbnd) ELSE CALL zgemm ('C', 'N', nbnd_occ (ikq) , m, n, (1.d0, 0.d0) , evq, & npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd) ENDIF ps (:,:) = ps(:,:) * alpha_pv CALL mp_sum ( ps, intra_bgrp_comm ) hpsi (:,:) = (0.d0, 0.d0) IF (noncolin) THEN CALL zgemm ('N', 'N', npwx*npol, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx*npol, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx*npol) ELSE CALL zgemm ('N', 'N', n, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx) END IF spsi(:,:) = hpsi(:,:) ! ! And apply S again ! CALL calbec (n, vkb, hpsi, becp, m) CALL s_psi (npwx, n, m, hpsi, spsi) DO ibnd = 1, m DO ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO ig = 1, n ah (ig+npwx, ibnd) = ah (ig+npwx, ibnd) + spsi (ig+npwx, ibnd) ENDDO ENDDO END IF END SUBROUTINE ch_psi_all_k !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !gamma part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! SUBROUTINE ch_psi_all_gamma() USE becmod, ONLY : becp, calbec USE realus, ONLY : real_space, real_space_debug, fft_orbital_gamma, & bfft_orbital_gamma, calbec_rs_gamma, s_psir_gamma IMPLICIT NONE ps (:,:) = 0.d0 IF (noncolin) THEN CALL errore('ch_psi_all', 'non collin in gamma point not implemented',1) ELSE CALL DGEMM( 'C', 'N', nbnd, m, n, 2.D0,evc, 2*npwx*npol, spsi, 2*npwx*npol, 0.D0, ps, nbnd ) ENDIF ps (:,:) = ps(:,:) * alpha_pv CALL mp_sum ( ps, intra_bgrp_comm ) hpsi (:,:) = (0.d0, 0.d0) IF (noncolin) THEN CALL ZGEMM ('N', 'N', npwx*npol, m, nbnd_occ (ik) , (1.d0, 0.d0) , evc, & npwx*npol, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx*npol) ELSE CALL DGEMM ('N', 'N', 2*n, m, nbnd_occ (ik) , 1.d0 , evc, & 2*npwx, ps, nbnd, 1.d0 , hpsi, 2*npwx) ENDIF spsi(:,:) = hpsi(:,:) ! ! And apply S again ! IF (real_space_debug >6 ) THEN DO ibnd=1,m,2 CALL fft_orbital_gamma(hpsi,ibnd,m) CALL calbec_rs_gamma(ibnd,m,becp%r) CALL s_psir_gamma(ibnd,m) CALL bfft_orbital_gamma(spsi,ibnd,m) ENDDO ELSE CALL calbec (n, vkb, hpsi, becp, m) CALL s_psi (npwx, n, m, hpsi, spsi) ENDIF DO ibnd = 1, m DO ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO ig = 1, n ah (ig+npwx, ibnd) = ah (ig+npwx, ibnd) + spsi (ig+npwx, ibnd) ENDDO ENDDO ENDIF END SUBROUTINE ch_psi_all_gamma END SUBROUTINE ch_psi_all PHonon/PH/deallocate_phq.f900000644000175000017500000001154312341332530014133 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------- subroutine deallocate_phq !----------========----------------------- ! ! deallocates the variables allocated by allocate_phq ! USE noncollin_module, ONLY : m_loc USE becmod, ONLY: bec_type, becp, deallocate_bec_type USE wavefunctions_module, ONLY: evc USE ramanm, ONLY: ramtns USE modes, ONLY : tmq, t, npert, u, rtau, name_rap_mode, num_rap_mode USE qpoint, ONLY : eigqts, igkq, ikks, ikqs, nksq, xk_col USE efield_mod, ONLY : zstareu, zstarue, zstarue0, zstareu0, & zstarue0_rec USE phus, ONLY : int1, int1_nc, int2, int2_so, int3, int3_nc, int3_paw, & int4, int4_nc, int5, int5_so, becsum_nc, & becsumort, alphasum, alphasum_nc, dpqq, dpqq_so, & becp1, alphap USE gc_ph, ONLY: grho, gmag, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, & vsgga, segni USE gamma_gamma, ONLY : with_symmetry, has_equivalent, equiv_atoms, & n_equiv_atoms USE eqv, ONLY : dmuxc, vlocq, dpsi, dvpsi, evq, eprec USE nlcc_ph, ONLY : drc USE units_ph, ONLY : this_dvkb3_is_on_file, this_pcxpsi_is_on_file USE dynmat, ONLY : dyn00, dyn_rec, dyn, w2 USE control_ph, ONLY : lgamma USE el_phon, ONLY : el_ph_mat USE freq_ph, ONLY : polar IMPLICIT NONE INTEGER :: ik, ipol if(allocated(ramtns)) deallocate (ramtns) if (lgamma) then if(associated(evq)) nullify(evq) if(associated(igkq)) nullify(igkq) else if(associated(evq)) deallocate(evq) if(associated(igkq)) deallocate(igkq) end if if(allocated(dvpsi)) deallocate (dvpsi) if(allocated(dpsi)) deallocate ( dpsi) ! if(allocated(vlocq)) deallocate (vlocq) if(allocated(dmuxc)) deallocate (dmuxc) if(allocated(eprec)) deallocate (eprec) ! if(allocated(ikks)) deallocate (ikks) if(allocated(ikqs)) deallocate (ikqs) if(allocated(eigqts)) deallocate (eigqts) if(allocated(rtau)) deallocate (rtau) if(associated(u)) deallocate (u) if(allocated(name_rap_mode)) deallocate (name_rap_mode) if(allocated(num_rap_mode)) deallocate (num_rap_mode) if(allocated(dyn)) deallocate (dyn) if(allocated(dyn_rec)) deallocate (dyn_rec) if(allocated(dyn00)) deallocate (dyn00) if(allocated(w2)) deallocate (w2) if(allocated(xk_col)) deallocate (xk_col) if(allocated(polar)) deallocate (polar) CALL deallocate_pert() if(allocated(npert)) deallocate (npert) if(allocated(zstareu)) deallocate (zstareu) if(allocated(zstareu0)) deallocate (zstareu0) if(allocated(zstarue)) deallocate (zstarue) if(allocated(zstarue0)) deallocate (zstarue0) if(allocated(zstarue0_rec)) deallocate (zstarue0_rec) if(allocated(int1)) deallocate (int1) if(allocated(int2)) deallocate (int2) if(allocated(int3)) deallocate (int3) if(allocated(int3_paw)) deallocate (int3_paw) if(allocated(int4)) deallocate (int4) if(allocated(int5)) deallocate (int5) if(allocated(dpqq)) deallocate (dpqq) if(allocated(int1_nc)) deallocate(int1_nc) if(allocated(int3_nc)) deallocate(int3_nc) if(allocated(int4_nc)) deallocate(int4_nc) if(allocated(becsum_nc)) deallocate(becsum_nc) if(allocated(becsumort)) deallocate(becsumort) if(allocated(alphasum_nc)) deallocate(alphasum_nc) if(allocated(int2_so)) deallocate(int2_so) if(allocated(int5_so)) deallocate(int5_so) if(allocated(dpqq_so)) deallocate(dpqq_so) if(allocated(alphasum)) deallocate (alphasum) if(allocated(this_dvkb3_is_on_file)) deallocate (this_dvkb3_is_on_file) if(allocated(this_pcxpsi_is_on_file)) deallocate (this_pcxpsi_is_on_file) if(allocated(alphap)) then do ik=1,nksq do ipol=1,3 call deallocate_bec_type ( alphap(ipol,ik) ) enddo end do deallocate (alphap) endif if(allocated(becp1)) then do ik=1,size(becp1) call deallocate_bec_type ( becp1(ik) ) end do deallocate(becp1) end if call deallocate_bec_type ( becp ) if(allocated(el_ph_mat)) deallocate (el_ph_mat) if(allocated(m_loc)) deallocate(m_loc) if(allocated(drc)) deallocate(drc) if(allocated(dvxc_rr)) deallocate (dvxc_rr) if(allocated(dvxc_sr)) deallocate (dvxc_sr) if(allocated(dvxc_ss)) deallocate (dvxc_ss) if(allocated(dvxc_s)) deallocate (dvxc_s) if(allocated(grho)) deallocate (grho) if(allocated(segni)) deallocate (segni) if(allocated(vsgga)) deallocate (vsgga) if(allocated(gmag)) deallocate (gmag) IF (allocated(has_equivalent)) DEALLOCATE(has_equivalent) IF (allocated(with_symmetry)) DEALLOCATE(with_symmetry) IF (allocated(n_equiv_atoms)) DEALLOCATE(n_equiv_atoms) IF (allocated(equiv_atoms)) DEALLOCATE(equiv_atoms) return end subroutine deallocate_phq PHonon/PH/dynmatcc.f900000644000175000017500000000612712341332530012772 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------- subroutine dynmatcc !-------------------------------------------------------------------- ! ! diagonal (q-independent) NLCC contribution to the dynamical matrix ! ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE cell_base, ONLY : tpiba2, omega USE ions_base, ONLY : nat, ityp, tau USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : nl, ngm, g USE lsda_mod, ONLY : nspin use scf, ONLY : rho, rho_core, rhog_core USE modes, ONLY : u USE qpoint, ONLY : xq USE nlcc_ph, ONLY : nlcc_any, drc USE dynmat, ONLY : dyn USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none complex(DP) :: dynwrk (3 * nat, 3 * nat), wrk, exc complex(DP), allocatable :: vxc (:), work(:) ! exchange and correlation potential real(DP), allocatable :: v (:,:) real(DP) :: q0(3), arg, etxcd, vtxcd ! integer :: i, j, ir, is, isup, isdw, ig, na, nta, na_i, na_j, & na_icart, nb_jcart, nu_i, nu_j ! ! return immediately if nlcc is not present ! if (.not.nlcc_any) return call start_clock ('dynmatcc') ! ! allocate workspace ! allocate (vxc( dfftp%nnr)) allocate (v ( dfftp%nnr , nspin)) ! call v_xc (rho, rho_core, rhog_core, etxcd, vtxcd, v) ! if (nspin == 1 .OR. nspin==4) then is=1 do ir = 1, dfftp%nnr vxc(ir) = v(ir,is) end do else isup=1 isdw=2 do ir = 1, dfftp%nnr vxc (ir) = (v(ir,isup) + v(ir,isdw))*0.5d0 end do end if deallocate (v) ! CALL fwfft ('Dense', vxc, dfftp) ! ! vxc is the spin-averaged XC potential (in G-space) ! q0 = 0.d0 call set_drhoc (q0, drc) ! ! set_drhoc produces drc=Drho_core(G)/DG , without struct.fact. ! dynwrk (:,:) = (0.d0, 0.d0) allocate (work (dfftp%nnr)) do na = 1, nat nta = ityp (na) work (:) = (0.d0, 0.d0) do ig = 1, ngm arg = tpi * (g (1, ig) * tau (1, na) + g (2, ig) * tau (2, na) & + g (3, ig) * tau (3, na) ) exc = CMPLX(cos (arg), - sin (arg) ,kind=DP) * tpiba2 work (ig) = drc (ig, nta) * exc * CONJG(vxc (nl (ig) ) ) enddo do i = 1, 3 na_i = 3 * (na - 1) + i do j = 1, 3 na_j = 3 * (na - 1) + j do ig = 1, ngm dynwrk (na_i, na_j) = dynwrk (na_i, na_j) - g(i, ig) * g(j, ig) & * work (ig) enddo enddo enddo enddo call mp_sum (dynwrk,intra_bgrp_comm) ! dynwrk = dynwrk * omega ! ! calculate drc for later use in calculation of non diagonal term ! call set_drhoc (xq, drc) ! ! rotate in the pattern basis and add to dynmat ! CALL rotate_pattern_add(nat, u, dyn, dynwrk) ! deallocate (work) deallocate (vxc) call stop_clock ('dynmatcc') return end subroutine dynmatcc PHonon/PH/cgsolve_all_imfreq.f900000644000175000017500000002116512341332530015024 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! author: P. Umari !---------------------------------------------------------------------- subroutine cgsolve_all_imfreq (h_psi, cg_psi, e, d0psi, dpsi, h_diag, & ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, freq) !---------------------------------------------------------------------- ! ! iterative solution of the linear system: ! ! ( h - e + iw Q ) * dpsi = d0psi (1) ! ! where h is a complex hermitean matrix, e is a real sca ! dpsi and d0psi are complex vectors, w= freq is a scalar (frequency) ! it solves (H-iw)(H+iw) * dpsi=(H-iw)d0psi ! on input: ! h_psi EXTERNAL name of a subroutine: ! h_psi(ndim,psi,psip) ! Calculates H*psi products. ! Vectors psi and psip should be dimensined ! (ndmx,nvec). nvec=1 is used! ! ! cg_psi EXTERNAL name of a subroutine: ! g_psi(ndmx,ndim,notcnv,psi,e) ! which calculates (h-e)^-1 * psi, with ! some approximation, e.g. (diag(h)-e) ! ! e real unperturbed eigenvalue. ! ! dpsi contains an estimate of the solution ! vector. ! ! d0psi contains the right hand side vector ! of the system. ! ! ndmx integer row dimension of dpsi, ecc. ! ! ndim integer actual row dimension of dpsi ! ! ethr real convergence threshold. solution ! improvement is stopped when the error in ! eq (1), defined as l.h.s. - r.h.s., becomes ! less than ethr in norm. ! ! on output: dpsi contains the refined estimate of the ! solution vector. ! ! d0psi is NOT corrupted on exit ! ! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri ! revised (to reduce memory) 29 May 2004 by S. de Gironcoli ! USE kinds, only : DP USE mp, only : mp_sum USE mp_world, only : world_comm implicit none ! ! first the I/O variables ! integer :: ndmx, & ! input: the maximum dimension of the vectors ndim, & ! input: the actual dimension of the vectors kter, & ! output: counter on iterations nbnd, & ! input: the number of bands ik ! input: the k point real(DP) :: & e(nbnd), & ! input: the actual eigenvalue anorm, & ! output: the norm of the error in the solution h_diag(ndmx,nbnd), & ! input: an estimate of ( H - \epsilon ) ethr,& ! input: the required precision freq !the imaginary frequency complex(DP) :: & dpsi (ndmx, nbnd), & ! output: the solution of the linear syst d0psi (ndmx, nbnd) ! input: the known term logical :: conv_root ! output: if true the root is converged external h_psi ! input: the routine computing h_psi external cg_psi ! input: the routine computing cg_psi ! ! here the local variables ! integer, parameter :: maxter = 200 ! the maximum number of iterations integer :: iter, ibnd, lbnd ! counters on iteration, bands integer , allocatable :: conv (:) ! if 1 the root is converged complex(DP), allocatable :: g (:,:), t (:,:), h (:,:), hold (:,:) ! the gradient of psi ! the preconditioned gradient ! the delta gradient ! the conjugate gradient ! work space complex(DP) :: dcgamma, dclambda, zdotc ! the ratio between rho ! step length ! the scalar product real(DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:) ! the residue ! auxiliary for h_diag real(DP) :: kter_eff ! account the number of iterations with b ! coefficient of quadratic form ! REAL(kind=DP), ALLOCATABLE :: zz(:) COMPLEX(kind=DP), ALLOCATABLE :: tmp_psi0(:,:),tmp_psi1(:,:) call start_clock ('cgsolve') allocate ( g(ndmx,nbnd), t(ndmx,nbnd), h(ndmx,nbnd), hold(ndmx ,nbnd) ) allocate (a(nbnd), c(nbnd)) allocate (conv ( nbnd)) allocate (rho(nbnd),rhoold(nbnd)) allocate (eu ( nbnd)) allocate( zz(nbnd),tmp_psi0(ndmx,nbnd),tmp_psi1(ndmx,nbnd)) ! WRITE( stdout,*) g,t,h,hold !calculate (H-iw)d0psi zz(:)=0.d0 call h_psi (ndim, d0psi, tmp_psi0, e, ik, nbnd) do ibnd=1,nbnd tmp_psi0(:,ibnd)=tmp_psi0(:,ibnd)-(0.d0,1.d0)*freq*d0psi(:,ibnd) enddo kter_eff = 0.d0 do ibnd = 1, nbnd conv (ibnd) = 0 enddo do iter = 1, maxter ! ! compute the gradient. can reuse information from previous step ! if (iter == 1) then !call h_psi (ndim, dpsi, g, e, ik, nbnd) call h_psi (ndim, dpsi, tmp_psi1, e, ik, nbnd) call h_psi (ndim, tmp_psi1,g, e, ik, nbnd) do ibnd = 1, nbnd g(:,ibnd)=g(:,ibnd)+freq**2.d0*dpsi(:,ibnd) enddo do ibnd = 1, nbnd call ZAXPY (ndim, (-1.d0,0.d0), tmp_psi0(1,ibnd), 1, g(1,ibnd), 1) enddo endif ! ! compute preconditioned residual vector and convergence check ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd = lbnd+1 call ZCOPY (ndim, g (1, ibnd), 1, h (1, ibnd), 1) call cg_psi(ndmx, ndim, 1, h(1,ibnd), h_diag(1,ibnd) ) rho(lbnd) = zdotc (ndim, h(1,ibnd), 1, g(1,ibnd), 1) endif enddo kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd) call mp_sum(rho, world_comm) !!!call reduce (lbnd, rho ) do ibnd = nbnd, 1, -1 if (conv(ibnd).eq.0) then rho(ibnd)=rho(lbnd) lbnd = lbnd -1 anorm = sqrt (rho (ibnd) ) if (anorm.lt.ethr) conv (ibnd) = 1 endif enddo ! conv_root = .true. do ibnd = 1, nbnd conv_root = conv_root.and. (conv (ibnd) .eq.1) enddo if (conv_root) goto 100 ! ! compute the step direction h. Conjugate it to previous step ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then ! ! change sign to h ! call DSCAL (2 * ndim, - 1.d0, h (1, ibnd), 1) if (iter.ne.1) then dcgamma = rho (ibnd) / rhoold (ibnd) call ZAXPY (ndim, dcgamma, hold (1, ibnd), 1, h (1, ibnd), 1) endif ! ! here hold is used as auxiliary vector in order to efficiently compute t = A*h ! it is later set to the current (becoming old) value of h ! lbnd = lbnd+1 call ZCOPY (ndim, h (1, ibnd), 1, hold (1, lbnd), 1) eu (lbnd) = e (ibnd) endif enddo ! ! compute t = A*h ! !call h_psi (ndim, hold, t, eu, ik, lbnd) call h_psi (ndim, hold, tmp_psi1, eu, ik, lbnd) call h_psi (ndim, tmp_psi1,t, eu, ik, lbnd) do ibnd=1, nbnd t(:,ibnd)=t(:,ibnd)+freq**2.d0*hold(:,ibnd) enddo ! ! compute the coefficients a and c for the line minimization ! compute step length lambda lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 a(lbnd) = zdotc (ndim, h(1,ibnd), 1, g(1,ibnd), 1) c(lbnd) = zdotc (ndim, h(1,ibnd), 1, t(1,lbnd), 1) end if end do call mp_sum(a, world_comm) call mp_sum(c, world_comm) !!!call reduce (lbnd, a) !!!call reduce (lbnd, c) lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 dclambda = CMPLX ( - a(lbnd) / c(lbnd), 0.0_dp, kind=dp ) ! ! move to new position ! call ZAXPY (ndim, dclambda, h(1,ibnd), 1, dpsi(1,ibnd), 1) ! ! update to get the gradient ! !g=g+lam call ZAXPY (ndim, dclambda, t(1,lbnd), 1, g(1,ibnd), 1) ! ! save current (now old) h and rho for later use ! call ZCOPY (ndim, h(1,ibnd), 1, hold(1,ibnd), 1) rhoold (ibnd) = rho (ibnd) endif enddo enddo 100 continue kter = kter_eff deallocate (eu) deallocate (rho, rhoold) deallocate (conv) deallocate (a,c) deallocate (g, t, h, hold) deallocate (zz,tmp_psi0, tmp_psi1) call stop_clock ('cgsolve') return end subroutine cgsolve_all_imfreq PHonon/PH/drhodvloc.f900000644000175000017500000000424612341332530013154 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drhodvloc (nu_i0, npe, drhoscf, wdyn) !----------------------------------------------------------------------- ! ! This subroutine computes the contribution of the local ! potential to the electronic term of the dynamical ! matrix. It can be used both for KB and for US pseudopotentials. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE fft_base, ONLY : dfftp, dffts USE cell_base, ONLY : omega USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : nspin_lsda, nspin_mag USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none integer :: npe, nu_i0 ! input: the number of perturbation of this representations ! input: the initial position of the mode complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe), wdyn (3 * nat, 3 * nat) ! the change of density due to perturbations ! auxiliary matrix where drhodv is stored integer :: ipert, is, nu_i, nu_j ! counter on perturbations ! counter on spin polarizations ! counter on the i modes ! counter on the j modes complex(DP) :: zdotc, dynwrk (3 * nat, 3 * nat) complex(DP), allocatable :: dvloc (:) ! d Vloc / dtau allocate (dvloc( dffts%nnr)) dynwrk (:,:) = (0.d0, 0.d0) ! ! We need a sum over all perturbations ! do nu_j = 1, 3 * nat call compute_dvloc (nu_j, dvloc) do ipert = 1, npe nu_i = nu_i0 + ipert do is = 1, nspin_lsda dynwrk (nu_i, nu_j) = dynwrk (nu_i, nu_j) + & zdotc (dffts%nnr, drhoscf (1, is, ipert), 1, dvloc, 1) * & omega / (dffts%nr1 * dffts%nr2 * dffts%nr3) enddo enddo enddo ! ! collect contributions from nodes of a pool (sum over G & R space) ! call mp_sum ( dynwrk, intra_bgrp_comm ) wdyn(:,:) = wdyn(:,:) + dynwrk(:,:) deallocate(dvloc) return end subroutine drhodvloc PHonon/PH/add_zstar_ue.f900000644000175000017500000000501512341332530013627 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine add_zstar_ue (imode0, npe) !----------------------------------------------------------------------- ! add the contribution of the modes imode0+1 -> imode+npe ! to the effective charges Z(Us,E) (Us=scf,E=bare) ! ! trans =.true. is needed for this calculation to be meaningful ! USE kinds, only : DP USE klist, ONLY : xk, wk USE uspp, ONLY : vkb USE wvfct, ONLY : npwx, npw, igk USE wavefunctions_module, ONLY: evc USE noncollin_module, ONLY: noncolin USE io_files, ONLY: iunigk USE buffers, ONLY : get_buffer USE qpoint, ONLY: npwq, nksq USE eqv, ONLY: dpsi, dvpsi USE efield_mod, ONLY: zstarue0_rec USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : iudwf, lrdwf, iuwfc, lrwfc implicit none integer, intent(in) :: imode0, npe integer :: ibnd, jpol, ipert, nrec, mode, ik ! counter on bands ! counter on polarization ! counter on pertubations ! counter on records ! counter on modes ! counter on k points real(DP) :: weight complex(DP), external :: zdotc call start_clock('add_zstar_ue') zstarue0_rec=(0.0_DP,0.0_DP) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1, ik), vkb) do jpol = 1, 3 ! ! read/compute DeltaV*psi(bare) for electric field ! call dvpsi_e (ik, jpol) ! do ipert = 1, npe mode = imode0 + ipert nrec = (ipert - 1) * nksq + ik ! ! read dpsi(scf)/du for phonon mode # mode ! call get_buffer (dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ(ik) zstarue0_rec (mode, jpol) = zstarue0_rec (mode, jpol) - 2.d0 * weight * & zdotc (npw, dpsi (1, ibnd), 1, dvpsi (1, ibnd), 1) IF (noncolin) & zstarue0_rec(mode,jpol)=zstarue0_rec (mode, jpol) - 2.d0 * weight * & zdotc (npw, dpsi (1+npwx, ibnd), 1, dvpsi (1+npwx, ibnd), 1) enddo enddo enddo enddo call stop_clock('add_zstar_ue') return end subroutine add_zstar_ue PHonon/PH/prepare_q.f900000644000175000017500000001316612341332530013147 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE prepare_q(auxdyn, do_band, do_iq, setup_pw, iq) !----------------------------------------------------------------------- ! ! This routine prepares a few variables that are needed to control ! the phonon run after the q point has been decided, but before ! doing the band calculation. In particular if ldisp=true it sets: ! xq : the q point for the phonon calculation ! fildyn : the name of the dynamical matrix ! lgamma : if this is a gamma point calculation ! epsil and zue : if epsil and zue need to be calculated ! In all cases it sets: ! current_iq : the current q point ! do_iq : if .true. q point has to be calculated ! setup_pw : if .true. the pw_setup has to be run ! do_band : if .true. the bands need to be calculated before phonon ! USE control_flags, ONLY : modenum USE io_global, ONLY : stdout, ionode USE klist, ONLY : lgauss USE qpoint, ONLY : xq USE disp, ONLY : x_q, done_iq, comp_iq, lgamma_iq USE grid_irr_iq, ONLY : irr_iq, done_irr_iq, done_bands USE control_ph, ONLY : ldisp, lgamma, epsil, trans, zue, zeu, & start_irr, last_irr, current_iq, newgrid, & tmp_dir_ph, tmp_dir_phq, lqdir, qplot, & always_run, where_rec, rec_code USE ph_restart, ONLY : ph_writefile USE io_files, ONLY : prefix USE ramanm, ONLY : lraman, elop USE freq_ph, ONLY : fpol USE output, ONLY : fildyn, fildvscf USE el_phon, ONLY : elph_mat, wan_index_dyn, auxdvscf ! IMPLICIT NONE ! INTEGER, INTENT(IN) :: iq LOGICAL, INTENT(OUT) :: do_band, do_iq, setup_pw CHARACTER (LEN=256), INTENT(IN) :: auxdyn CHARACTER (LEN=6), EXTERNAL :: int_to_char INTEGER :: irr, ierr ! do_iq=.TRUE. ! ! Case 1) This q point is not calculated because not requested in this run ! IF ( .NOT. comp_iq(iq) ) THEN do_iq=.FALSE. RETURN ENDIF ! WRITE( stdout, '(/,5X,"Calculation of q = ",3F12.7)') x_q(:,iq) ! ! Case 2) This q point is not calculated because it has too few ! representation and the starting representation is larger ! than the number of available representations ! IF (start_irr>irr_iq(iq)) THEN WRITE(6,'(5x,"Exiting... start_irr,",i4,& & " > number of representations,",i4 )') & start_irr, irr_iq(iq) do_iq=.FALSE. RETURN ENDIF ! current_iq = iq ! tmp_dir_phq=tmp_dir_ph ! IF ( ldisp ) THEN ! ! ... set the q point ! xq(1:3) = x_q(1:3,iq) ! ! Check if it is lgamma ! lgamma = lgamma_iq(iq) ! ! ... set the name for the output file ! if(elph_mat) then fildyn = TRIM( auxdyn ) // TRIM( int_to_char( wan_index_dyn(iq) ) ) fildvscf = TRIM( auxdvscf ) // TRIM( int_to_char( iq ) ) // '_' else fildyn = TRIM( auxdyn ) // TRIM( int_to_char( iq ) ) endif ! ! ... each q /= gamma is saved on a different directory ! IF (.NOT.lgamma.AND.lqdir) & tmp_dir_phq= TRIM (tmp_dir_ph) // TRIM(prefix) // '.q_' & & // TRIM(int_to_char(iq))//'/' ! IF ( lgamma ) THEN ! IF ( .NOT. lgauss ) THEN ! ! ... in the case of an insulator at q=0 one has to calculate ! ... the dielectric constant and the Born eff. charges ! ... the other flags depend on input ! epsil = .TRUE. zeu = .TRUE. zue = .TRUE. ! ELSE ! ! For a metal no electric field perturbation is available ! epsil = .FALSE. zeu = .FALSE. zue = .FALSE. elop = .FALSE. lraman = .FALSE. fpol =.FALSE. ! END IF ! ELSE ! ! ... for q /= 0 no calculation of the dielectric tensor, ! ... Born eff. charges, electro-optic, raman or ! ... frequency dependent tensor ! epsil = .FALSE. zue = .FALSE. zeu = .FALSE. elop = .FALSE. lraman = .FALSE. fpol =.FALSE. ! ! END IF ELSE lgamma=lgamma_iq(iq) ENDIF ! ! Save the current status of the run: all the flags, the list of q, ! and the current q, the fact that we are before the bands ! where_rec='init_rep..' rec_code=-50 CALL ph_writefile('status_ph',iq,0,ierr) ! ! ... In the case: ! of q = 0 and one of nk1, nk2 or nk3 = 0 (newgrid=.false.) ! we do not make a non selfconsistent run ! of q = 0 and nk1*nk2*nk3 \=0 (newgrid = .true.) ! we do make first a nscf run ! of q \= 0 we do make first a nscf run ! setup_pw = (.NOT.lgamma .OR. modenum /= 0 .OR. newgrid) ! ! with qplot we redo the bands at gamma if it is not the first point ! of the list. ! IF ((qplot.AND.iq /= 1).OR.always_run) setup_pw=.true. do_band=.FALSE. DO irr=start_irr, MIN(ABS(last_irr),irr_iq(iq)) IF (.NOT. done_irr_iq(irr,iq)) THEN do_band=.TRUE. EXIT ENDIF ENDDO ! ! If this q has been already calculated we only diagonalize the dynamical ! matrix ! IF ( done_iq(iq) ) do_band=.FALSE. RETURN ! END SUBROUTINE prepare_q PHonon/PH/compute_vsgga.f900000644000175000017500000001166712341332530014040 0ustar mbamba! ! Copyright (C) 2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE compute_vsgga( rhoout, grho, vsgga ) !---------------------------------------------------------------------------- ! USE constants, ONLY : e2 USE kinds, ONLY : DP USE gvect, ONLY : nl, ngm, g USE cell_base, ONLY : alat USE noncollin_module, ONLY : noncolin, nspin_gga USE funct, ONLY : gcxc, gcx_spin, gcc_spin, & gcc_spin_more, dft_is_gradient, get_igcc USE spin_orb, ONLY : domag USE fft_base, ONLY : dfftp ! IMPLICIT NONE ! REAL(DP), INTENT(IN) :: rhoout(dfftp%nnr,nspin_gga) REAL(DP), INTENT(IN) :: grho(3,dfftp%nnr,nspin_gga) REAL(DP), INTENT(OUT) :: vsgga(dfftp%nnr) ! INTEGER :: k, ipol, is ! REAL(DP), ALLOCATABLE :: h(:,:,:), dh(:) REAL(DP), ALLOCATABLE :: vaux(:,:) ! LOGICAL :: igcc_is_lyp REAL(DP) :: grho2(2), sx, sc, v2c, & v1xup, v1xdw, v2xup, v2xdw, v1cup, v1cdw , & arho, zeta, rh, grh2 REAL(DP) :: v2cup, v2cdw, v2cud, rup, rdw, & grhoup, grhodw, grhoud, grup, grdw ! REAL(DP), PARAMETER :: vanishing_charge = 1.D-6, & vanishing_mag = 1.D-12 REAL(DP), PARAMETER :: epsr = 1.D-6, epsg = 1.D-10 ! ! IF ( .NOT. dft_is_gradient() ) RETURN IF ( .NOT. (noncolin.and.domag) ) & call errore('compute_vsgga','routine called in the wrong case',1) igcc_is_lyp = (get_igcc() == 3) ! ALLOCATE( h( 3, dfftp%nnr, nspin_gga) ) ALLOCATE( vaux( dfftp%nnr, nspin_gga ) ) DO k = 1, dfftp%nnr ! rh = rhoout(k,1) + rhoout(k,2) ! arho=abs(rh) ! IF ( arho > vanishing_charge ) THEN ! grho2(:) = grho(1,k,:)**2 + grho(2,k,:)**2 + grho(3,k,:)**2 ! IF ( grho2(1) > epsg .OR. grho2(2) > epsg ) THEN CALL gcx_spin( rhoout(k,1), rhoout(k,2), grho2(1), & grho2(2), sx, v1xup, v1xdw, v2xup, v2xdw ) ! IF ( igcc_is_lyp ) THEN ! rup = rhoout(k,1) rdw = rhoout(k,2) ! grhoup = grho(1,k,1)**2 + grho(2,k,1)**2 + grho(3,k,1)**2 grhodw = grho(1,k,2)**2 + grho(2,k,2)**2 + grho(3,k,2)**2 ! grhoud = grho(1,k,1) * grho(1,k,2) + & grho(2,k,1) * grho(2,k,2) + & grho(3,k,1) * grho(3,k,2) ! CALL gcc_spin_more( rup, rdw, grhoup, grhodw, grhoud, & sc, v1cup, v1cdw, v2cup, v2cdw, v2cud ) ! ELSE ! zeta = ( rhoout(k,1) - rhoout(k,2) ) / rh ! grh2 = ( grho(1,k,1) + grho(1,k,2) )**2 + & ( grho(2,k,1) + grho(2,k,2) )**2 + & ( grho(3,k,1) + grho(3,k,2) )**2 ! CALL gcc_spin( rh, zeta, grh2, sc, v1cup, v1cdw, v2c ) ! v2cup = v2c v2cdw = v2c v2cud = v2c ! END IF ELSE ! sc = 0.D0 sx = 0.D0 v1xup = 0.D0 v1xdw = 0.D0 v2xup = 0.D0 v2xdw = 0.D0 v1cup = 0.D0 v1cdw = 0.D0 v2c = 0.D0 v2cup = 0.D0 v2cdw = 0.D0 v2cud = 0.D0 ENDIF ELSE ! sc = 0.D0 sx = 0.D0 v1xup = 0.D0 v1xdw = 0.D0 v2xup = 0.D0 v2xdw = 0.D0 v1cup = 0.D0 v1cdw = 0.D0 v2c = 0.D0 v2cup = 0.D0 v2cdw = 0.D0 v2cud = 0.D0 ! ENDIF ! ! ... first term of the gradient correction : D(rho*Exc)/D(rho) ! vaux(k,1) = e2 * ( v1xup + v1cup ) vaux(k,2) = e2 * ( v1xdw + v1cdw ) ! ! ... h contains D(rho*Exc)/D(|grad rho|) * (grad rho) / |grad rho| ! DO ipol = 1, 3 ! grup = grho(ipol,k,1) grdw = grho(ipol,k,2) h(ipol,k,1) = e2 * ( ( v2xup + v2cup ) * grup + v2cud * grdw ) h(ipol,k,2) = e2 * ( ( v2xdw + v2cdw ) * grdw + v2cud * grup ) ! END DO ! END DO ! ALLOCATE( dh( dfftp%nnr ) ) ! ! ... second term of the gradient correction : ! ... \sum_alpha (D / D r_alpha) ( D(rho*Exc)/D(grad_alpha rho) ) ! DO is = 1, nspin_gga ! CALL grad_dot( dfftp%nnr, h(1,1,is), ngm, g, nl, alat, dh ) ! vaux(:,is) = vaux(:,is) - dh(:) ! END DO vsgga(:)=(vaux(:,1)-vaux(:,2)) ! DEALLOCATE( dh ) DEALLOCATE( h ) DEALLOCATE( vaux ) ! RETURN ! END SUBROUTINE compute_vsgga ! PHonon/PH/matdyn.f900000644000175000017500000025077412341332530012475 0ustar mbamba! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Module ifconstants ! ! All variables read from file that need dynamical allocation ! USE kinds, ONLY: DP REAL(DP), ALLOCATABLE :: frc(:,:,:,:,:,:,:), tau_blk(:,:), zeu(:,:,:), & m_loc(:,:) ! frc : interatomic force constants in real space ! tau_blk : atomic positions for the original cell ! zeu : effective charges for the original cell ! m_loc: the magnetic moments of each atom INTEGER, ALLOCATABLE :: ityp_blk(:) ! ityp_blk : atomic types for each atom of the original cell ! CHARACTER(LEN=3), ALLOCATABLE :: atm(:) end Module ifconstants ! !--------------------------------------------------------------------- PROGRAM matdyn !----------------------------------------------------------------------- ! this program calculates the phonon frequencies for a list of generic ! q vectors starting from the interatomic force constants generated ! from the dynamical matrices as written by DFPT phonon code through ! the companion program q2r ! ! matdyn can generate a supercell of the original cell for mass ! approximation calculation. If supercell data are not specified ! in input, the unit cell, lattice vectors, atom types and positions ! are read from the force constant file ! ! Input cards: namelist &input ! flfrc file produced by q2r containing force constants (needed) ! It is the same as in the input of q2r.x (+ the .xml extension ! if the dynamical matrices produced by ph.x were in xml ! format). No default value: must be specified. ! asr (character) indicates the type of Acoustic Sum Rule imposed ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the force constants matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the force constants (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the force constants ! (the rotation axis is the direction of periodicity; ! it will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the force constants ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! dos if .true. calculate phonon Density of States (DOS) ! using tetrahedra and a uniform q-point grid (see below) ! NB: may not work properly in noncubic materials ! if .false. calculate phonon bands from the list of q-points ! supplied in input (default) ! nk1,nk2,nk3 uniform q-point grid for DOS calculation (includes q=0) ! (must be specified if dos=.true., ignored otherwise) ! deltaE energy step, in cm^(-1), for DOS calculation: from min ! to max phonon energy (default: 1 cm^(-1) if ndos, see ! below, is not specified) ! ndos number of energy steps for DOS calculations ! (default: calculated from deltaE if not specified) ! fldos output file for dos (default: 'matdyn.dos') ! the dos is in states/cm(-1) plotted vs omega in cm(-1) ! and is normalised to 3*nat, i.e. the number of phonons ! flfrq output file for frequencies (default: 'matdyn.freq') ! flvec output file for normalized phonon displacements ! (default: 'matdyn.modes'). The normalized phonon displacements ! are the eigenvectors divided by the mass and then normalized. ! As such they are not orthogonal. ! ! fleig output file for phonon eigenvectors (default: 'matdyn.eig') ! The phonon eigenvectors are the eigenvectors of the dynamical ! matrix. ! fldyn output file for dynamical matrix (default: ' ' i.e. does not write) ! at supercell lattice vectors - must form a superlattice of the ! original lattice (default: use original cell) ! l1,l2,l3 supercell lattice vectors are original cell vectors times ! l1, l2, l3 respectively (default: 1, ignored if at specified) ! ntyp number of atom types in the supercell (default: ntyp of the ! original cell) ! amass masses of atoms in the supercell (a.m.u.), one per atom type ! (default: use masses read from file flfrc) ! readtau read atomic positions of the supercell from input ! (used to specify different masses) (default: .false.) ! fltau write atomic positions of the supercell to file "fltau" ! (default: fltau=' ', do not write) ! la2F if .true. interpolates also the el-ph coefficients. ! q_in_band_form if .true. the q points are given in band form: ! Only the first and last point of one or more lines ! are given. See below. (default: .false.). ! q_in_cryst_coord if .true. input q points are in crystalline ! coordinates (default: .false.) ! eigen_similarity: use similarity of the displacements to order ! frequencies (default: .false.) ! NB: You cannot use this option with the symmetry ! analysis of the modes. ! fd (logical) if .t. the ifc come from the finite displacement calculation ! na_ifc (logical) add non analitic contributions to the interatomic force ! constants if finite displacement method is used (as in Wang et al. ! Phys. Rev. B 85, 224303 (2012)) [to be used in conjunction with fd.x] ! ! if (readtau) atom types and positions in the supercell follow: ! (tau(i,na),i=1,3), ityp(na) ! IF (q_in_band_form.and..not.dos) THEN ! nq ! number of q points ! (q(i,n),i=1,3), nptq nptq is the number of points between this point ! and the next. These points are automatically ! generated. the q points are given in Cartesian ! coordinates, 2pi/a units (a=lattice parameters) ! ELSE, if (.not.dos) : ! nq number of q-points ! (q(i,n), i=1,3) nq q-points in cartesian coordinates, 2pi/a units ! If q = 0, the direction qhat (q=>0) for the non-analytic part ! is extracted from the sequence of q-points as follows: ! qhat = q(n) - q(n-1) or qhat = q(n) - q(n+1) ! depending on which one is available and nonzero. ! For low-symmetry crystals, specify twice q = 0 in the list ! if you want to have q = 0 results for two different directions ! USE kinds, ONLY : DP USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE mp_global, ONLY : mp_startup, mp_global_end USE environment, ONLY : environment_start, environment_end USE io_global, ONLY : ionode, ionode_id, stdout USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_ifc_param, read_ifc USE cell_base, ONLY : at, bg, celldm USE constants, ONLY : RY_TO_THZ, RY_TO_CMM1, amu_ry USE symm_base, ONLY : set_sym USE rap_point_group, ONLY : code_group USE bz_form, ONLY : transform_label_coord USE parser, ONLY : read_line USE ifconstants, ONLY : frc, atm, zeu, tau_blk, ityp_blk, m_loc ! IMPLICIT NONE ! INTEGER :: gid ! ! variables *_blk refer to the original cell, other variables ! to the (super)cell (which may coincide with the original cell) ! INTEGER:: nax, nax_blk INTEGER, PARAMETER:: ntypx=10, nrwsx=200 REAL(DP), PARAMETER :: eps=1.0d-6 INTEGER :: nr1, nr2, nr3, nsc, nk1, nk2, nk3, ntetra, ibrav CHARACTER(LEN=256) :: flfrc, flfrq, flvec, fltau, fldos, filename, fldyn, fleig CHARACTER(LEN=10) :: asr LOGICAL :: dos, has_zstar, q_in_cryst_coord, eigen_similarity COMPLEX(DP), ALLOCATABLE :: dyn(:,:,:,:), dyn_blk(:,:,:,:), frc_ifc(:,:,:,:) COMPLEX(DP), ALLOCATABLE :: z(:,:) REAL(DP), ALLOCATABLE:: tau(:,:), q(:,:), w2(:,:), freq(:,:), wq(:) INTEGER, ALLOCATABLE:: tetra(:,:), ityp(:), itau_blk(:) REAL(DP) :: omega,alat, &! cell parameters and volume at_blk(3,3), bg_blk(3,3), &! original cell omega_blk, &! original cell volume epsil(3,3), &! dielectric tensor amass(ntypx), &! atomic masses amass_blk(ntypx), &! original atomic masses atws(3,3), &! lattice vector for WS initialization rws(0:3,nrwsx) ! nearest neighbor list, rws(0,*) = norm^2 ! INTEGER :: nat, nat_blk, ntyp, ntyp_blk, & l1, l2, l3, &! supercell dimensions nrws, &! number of nearest neighbor code_group_old INTEGER :: nspin_mag, nqs, ios ! LOGICAL :: readtau, la2F, xmlifc, lo_to_split, na_ifc, fd ! REAL(DP) :: qhat(3), qh, DeltaE, Emin=0._dp, Emax, E, DOSofE(1), qq REAL(DP) :: delta, pathL REAL(DP), ALLOCATABLE :: xqaux(:,:) INTEGER, ALLOCATABLE :: nqb(:) INTEGER :: n, i, j, it, nq, nqx, na, nb, ndos, iout, nqtot, iout_dyn, iout_eig LOGICAL, EXTERNAL :: has_xml CHARACTER(LEN=15), ALLOCATABLE :: name_rap_mode(:) INTEGER, ALLOCATABLE :: num_rap_mode(:,:) LOGICAL, ALLOCATABLE :: high_sym(:) LOGICAL :: q_in_band_form ! .... variables for band plotting based on similarity of eigenvalues COMPLEX(DP), ALLOCATABLE :: tmp_z(:,:) REAL(DP), ALLOCATABLE :: abs_similarity(:,:), tmp_w2(:) COMPLEX(DP), ALLOCATABLE :: f_of_q(:,:,:,:) INTEGER :: location(1), isig CHARACTER(LEN=6) :: int_to_char LOGICAL, ALLOCATABLE :: mask(:) INTEGER :: npk_label, nch CHARACTER(LEN=3), ALLOCATABLE :: letter(:) INTEGER, ALLOCATABLE :: label_list(:) LOGICAL :: tend, terr CHARACTER(LEN=256) :: input_line, buffer CHARACTER(LEN=10) :: point_label_type CHARACTER(len=80) :: k_points = 'tpiba' ! NAMELIST /input/ flfrc, amass, asr, flfrq, flvec, fleig, at, dos, & & fldos, nk1, nk2, nk3, l1, l2, l3, ntyp, readtau, fltau, & & la2F, ndos, DeltaE, q_in_band_form, q_in_cryst_coord, & & eigen_similarity, fldyn, na_ifc, fd, point_label_type ! CALL mp_startup() CALL environment_start('MATDYN') ! IF (ionode) CALL input_from_file ( ) ! ! ... all calculations are done by the first cpu ! ! set namelist default ! dos = .FALSE. deltaE = 1.0d0 ndos = 1 nk1 = 0 nk2 = 0 nk3 = 0 asr ='no' readtau=.FALSE. flfrc=' ' fldos='matdyn.dos' flfrq='matdyn.freq' flvec='matdyn.modes' fleig=' ' fldyn=' ' fltau=' ' amass(:) =0.d0 amass_blk(:) =0.d0 at(:,:) = 0.d0 ntyp = 0 l1=1 l2=1 l3=1 la2F=.false. q_in_band_form=.FALSE. eigen_similarity=.FALSE. q_in_cryst_coord = .FALSE. na_ifc=.FALSE. fd=.FALSE. point_label_type='SC' ! ! IF (ionode) READ (5,input,IOSTAT=ios) CALL mp_bcast(ios, ionode_id, world_comm) CALL errore('matdyn', 'reading input namelist', ABS(ios)) CALL mp_bcast(dos,ionode_id, world_comm) CALL mp_bcast(deltae,ionode_id, world_comm) CALL mp_bcast(ndos,ionode_id, world_comm) CALL mp_bcast(nk1,ionode_id, world_comm) CALL mp_bcast(nk2,ionode_id, world_comm) CALL mp_bcast(nk3,ionode_id, world_comm) CALL mp_bcast(asr,ionode_id, world_comm) CALL mp_bcast(readtau,ionode_id, world_comm) CALL mp_bcast(flfrc,ionode_id, world_comm) CALL mp_bcast(fldos,ionode_id, world_comm) CALL mp_bcast(flfrq,ionode_id, world_comm) CALL mp_bcast(flvec,ionode_id, world_comm) CALL mp_bcast(fleig,ionode_id, world_comm) CALL mp_bcast(fldyn,ionode_id, world_comm) CALL mp_bcast(fltau,ionode_id, world_comm) CALL mp_bcast(amass,ionode_id, world_comm) CALL mp_bcast(amass_blk,ionode_id, world_comm) CALL mp_bcast(at,ionode_id, world_comm) CALL mp_bcast(ntyp,ionode_id, world_comm) CALL mp_bcast(l1,ionode_id, world_comm) CALL mp_bcast(l2,ionode_id, world_comm) CALL mp_bcast(l3,ionode_id, world_comm) CALL mp_bcast(na_ifc,ionode_id, world_comm) CALL mp_bcast(fd,ionode_id, world_comm) CALL mp_bcast(la2f,ionode_id, world_comm) CALL mp_bcast(q_in_band_form,ionode_id, world_comm) CALL mp_bcast(eigen_similarity,ionode_id, world_comm) CALL mp_bcast(q_in_cryst_coord,ionode_id, world_comm) CALL mp_bcast(point_label_type,ionode_id, world_comm) ! ! read force constants ! ntyp_blk = ntypx ! avoids fake out-of-bound error xmlifc=has_xml(flfrc) IF (xmlifc) THEN CALL read_dyn_mat_param(flfrc,ntyp_blk,nat_blk) ALLOCATE (m_loc(3,nat_blk)) ALLOCATE (tau_blk(3,nat_blk)) ALLOCATE (ityp_blk(nat_blk)) ALLOCATE (atm(ntyp_blk)) ALLOCATE (zeu(3,3,nat_blk)) CALL read_dyn_mat_header(ntyp_blk, nat_blk, ibrav, nspin_mag, & celldm, at_blk, bg_blk, omega_blk, atm, amass_blk, & tau_blk, ityp_blk, m_loc, nqs, has_zstar, epsil, zeu ) alat=celldm(1) call volume(alat,at_blk(1,1),at_blk(1,2),at_blk(1,3),omega_blk) CALL read_ifc_param(nr1,nr2,nr3) ALLOCATE(frc(nr1,nr2,nr3,3,3,nat_blk,nat_blk)) CALL read_ifc(nr1,nr2,nr3,nat_blk,frc) ELSE CALL readfc ( flfrc, nr1, nr2, nr3, epsil, nat_blk, & ibrav, alat, at_blk, ntyp_blk, & amass_blk, omega_blk, has_zstar) print*,'alat', alat ENDIF ! CALL recips ( at_blk(1,1),at_blk(1,2),at_blk(1,3), & bg_blk(1,1),bg_blk(1,2),bg_blk(1,3) ) ! ! set up (super)cell ! if (ntyp < 0) then call errore ('matdyn','wrong ntyp ', abs(ntyp)) else if (ntyp == 0) then ntyp=ntyp_blk end if ! ! masses (for mass approximation) ! DO it=1,ntyp IF (amass(it) < 0.d0) THEN CALL errore ('matdyn','wrong mass in the namelist',it) ELSE IF (amass(it) == 0.d0) THEN IF (it.LE.ntyp_blk) THEN WRITE (stdout,'(a,i3,a,a)') ' mass for atomic type ',it, & & ' not given; uses mass from file ',flfrc amass(it) = amass_blk(it) ELSE CALL errore ('matdyn','missing mass in the namelist',it) END IF END IF END DO ! ! lattice vectors ! IF (SUM(ABS(at(:,:))) == 0.d0) THEN IF (l1.LE.0 .OR. l2.LE.0 .OR. l3.LE.0) CALL & & errore ('matdyn',' wrong l1,l2 or l3',1) at(:,1) = at_blk(:,1)*DBLE(l1) at(:,2) = at_blk(:,2)*DBLE(l2) at(:,3) = at_blk(:,3)*DBLE(l3) END IF ! CALL check_at(at,bg_blk,alat,omega) ! ! the supercell contains "nsc" times the original unit cell ! nsc = NINT(omega/omega_blk) IF (ABS(omega/omega_blk-nsc) > eps) & CALL errore ('matdyn', 'volume ratio not integer', 1) ! ! read/generate atomic positions of the (super)cell ! nat = nat_blk * nsc nax = nat nax_blk = nat_blk ! ALLOCATE ( tau (3, nat), ityp(nat), itau_blk(nat) ) ! IF (readtau) THEN CALL read_tau & (nat, nat_blk, ntyp, bg_blk, tau, tau_blk, ityp, itau_blk) ELSE CALL set_tau & (nat, nat_blk, at, at_blk, tau, tau_blk, ityp, ityp_blk, itau_blk) ENDIF ! IF (fltau.NE.' ') CALL write_tau (fltau, nat, tau, ityp) ! ! reciprocal lattice vectors ! CALL recips (at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) ! ! build the WS cell corresponding to the force constant grid ! atws(:,1) = at_blk(:,1)*DBLE(nr1) atws(:,2) = at_blk(:,2)*DBLE(nr2) atws(:,3) = at_blk(:,3)*DBLE(nr3) ! initialize WS r-vectors CALL wsinit(rws,nrwsx,nrws,atws) ! ! end of (super)cell setup ! IF (dos) THEN IF (nk1 < 1 .OR. nk2 < 1 .OR. nk3 < 1) & CALL errore ('matdyn','specify correct q-point grid!',1) ntetra = 6 * nk1 * nk2 * nk3 nqx = nk1*nk2*nk3 ALLOCATE ( tetra(4,ntetra), q(3,nqx) ) CALL gen_qpoints (ibrav, at, bg, nat, tau, ityp, nk1, nk2, nk3, & ntetra, nqx, nq, q, tetra) ELSE ! ! read q-point list ! IF (ionode) READ (5,*) nq CALL mp_bcast(nq, ionode_id, world_comm) ALLOCATE ( q(3,nq) ) ALLOCATE( tetra(1,1) ) IF (.NOT.q_in_band_form) THEN DO n = 1,nq IF (ionode) READ (5,*) (q(i,n),i=1,3) END DO CALL mp_bcast(q, ionode_id, world_comm) ! IF (q_in_cryst_coord) CALL cryst_to_cart(nq,q,bg,+1) ELSE ALLOCATE( nqb(nq) ) ALLOCATE( xqaux(3,nq) ) ALLOCATE( letter(nq) ) ALLOCATE( label_list(nq) ) npk_label=0 DO n = 1, nq CALL read_line( input_line, end_of_file = tend, error = terr ) IF (tend) CALL errore('matdyn','Missing lines',1) IF (terr) CALL errore('matdyn','Error reading q points',1) DO j=1,256 ! loop over all characters of input_line IF ( (ICHAR(input_line(j:j)) < 58 .AND. & ! a digit ICHAR(input_line(j:j)) > 47) & .OR.ICHAR(input_line(j:j)) == 43 .OR. & ! the + sign ICHAR(input_line(j:j)) == 45 .OR. & ! the - sign ICHAR(input_line(j:j)) == 46 ) THEN ! a dot . ! ! This is a digit, therefore this line contains the coordinates of the ! k point. We read it and exit from the loop on characters ! READ(input_line,*) xqaux(1,n), xqaux(2,n), xqaux(3,n), & nqb(n) EXIT ELSEIF ((ICHAR(input_line(j:j)) < 123 .AND. & ICHAR(input_line(j:j)) > 64)) THEN ! ! This is a letter, not a space character. We read the next three ! characters and save them in the letter array, save also which k point ! it is ! npk_label=npk_label+1 READ(input_line(j:),'(a3)') letter(npk_label) label_list(npk_label)=n ! ! now we remove the letters from input_line and read the number of points ! of the line. The next two line should account for the case in which ! there is only one space between the letter and the number of points. ! nch=3 IF ( ICHAR(input_line(j+1:j+1))==32 .OR. & ICHAR(input_line(j+2:j+2))==32 ) nch=2 buffer=input_line(j+nch:) READ(buffer,*,err=20,iostat=ios) nqb(n) 20 IF (ios /=0) CALL errore('matdyn',& 'problem reading number of points',1) EXIT ENDIF ENDDO ENDDO IF (q_in_cryst_coord) k_points='crystal' IF ( npk_label > 0 ) & CALL transform_label_coord(ibrav, celldm, xqaux, letter, & label_list, npk_label, nq, k_points, point_label_type ) DEALLOCATE(letter) DEALLOCATE(label_list) CALL mp_bcast(xqaux, ionode_id, world_comm) CALL mp_bcast(nqb, ionode_id, world_comm) IF (q_in_cryst_coord) CALL cryst_to_cart(nq,xqaux,bg,+1) nqtot=SUM(nqb(1:nq-1))+1 DO i=1,nq-1 IF (nqb(i)==0) nqtot=nqtot+1 ENDDO DEALLOCATE(q) ALLOCATE(q(3,nqtot)) ALLOCATE(wq(nqtot)) CALL generate_k_along_lines(nq, xqaux, nqb, q, wq, nqtot) nq=nqtot DEALLOCATE(xqaux) DEALLOCATE(nqb) END IF ! END IF ! IF (asr /= 'no') THEN CALL set_asr (asr, nr1, nr2, nr3, frc, zeu, & nat_blk, ibrav, tau_blk) END IF ! IF (flvec.EQ.' ') THEN iout=0 ELSE iout=4 IF (ionode) OPEN (unit=iout,file=flvec,status='unknown',form='formatted') END IF IF (fldyn.EQ.' ') THEN iout_dyn=0 ELSE iout_dyn=44 OPEN (unit=iout_dyn,file=fldyn,status='unknown',form='formatted') END IF IF (fleig.EQ.' ') THEN iout_eig=0 ELSE iout_eig=313 IF (ionode) OPEN (unit=iout_eig,file=fleig,status='unknown',form='formatted') END IF ALLOCATE ( dyn(3,3,nat,nat), dyn_blk(3,3,nat_blk,nat_blk) ) ALLOCATE ( z(3*nat,3*nat), w2(3*nat,nq), f_of_q(3,3,nat,nat) ) ALLOCATE ( tmp_w2(3*nat), abs_similarity(3*nat,3*nat), mask(3*nat) ) if(la2F.and.ionode) open(unit=300,file='dyna2F',status='unknown') IF (xmlifc) CALL set_sym(nat, tau, ityp, nspin_mag, m_loc, 6, 6, 6 ) ALLOCATE(num_rap_mode(3*nat,nq)) ALLOCATE(high_sym(nq)) num_rap_mode=-1 high_sym=.TRUE. DO n=1, nq dyn(:,:,:,:) = (0.d0, 0.d0) lo_to_split=.FALSE. f_of_q(:,:,:,:)=CMPLX(0.d0,0.d0) IF(na_ifc) THEN qq=sqrt(q(1,n)**2+q(2,n)**2+q(3,n)**3) if(qq == 0.0) qq=1.0 qhat(1)=q(1,n)/qq qhat(2)=q(2,n)/qq qhat(3)=q(3,n)/qq CALL nonanal_ifc (nat,nat_blk,itau_blk,epsil,qhat,zeu,omega,dyn, & nr1, nr2, nr3,f_of_q) END IF CALL setupmat (q(1,n), dyn, nat, at, bg, tau, itau_blk, nsc, alat, & dyn_blk, nat_blk, at_blk, bg_blk, tau_blk, omega_blk, & epsil, zeu, frc, nr1,nr2,nr3, has_zstar, rws, nrws, na_ifc,f_of_q,fd) qhat(1) = q(1,n)*at(1,1)+q(2,n)*at(2,1)+q(3,n)*at(3,1) qhat(2) = q(1,n)*at(1,2)+q(2,n)*at(2,2)+q(3,n)*at(3,2) qhat(3) = q(1,n)*at(1,3)+q(2,n)*at(2,3)+q(3,n)*at(3,3) IF ( ABS( qhat(1) - NINT (qhat(1) ) ) <= eps .AND. & ABS( qhat(2) - NINT (qhat(2) ) ) <= eps .AND. & ABS( qhat(3) - NINT (qhat(3) ) ) <= eps ) THEN ! ! q = 0 : we need the direction q => 0 for the non-analytic part ! IF ( n == 1 ) THEN ! if q is the first point in the list IF ( nq > 1 ) THEN ! one more point qhat(:) = q(:,n) - q(:,n+1) ELSE ! no more points qhat(:) = 0.d0 END IF ELSE IF ( n > 1 ) THEN ! if q is not the first point in the list IF ( q(1,n-1)==0.d0 .AND. & q(2,n-1)==0.d0 .AND. & q(3,n-1)==0.d0 .AND. n < nq ) THEN ! if the preceding q is also 0 : qhat(:) = q(:,n) - q(:,n+1) ELSE ! if the preceding q is npt 0 : qhat(:) = q(:,n) - q(:,n-1) END IF END IF qh = SQRT(qhat(1)**2+qhat(2)**2+qhat(3)**2) ! write(*,*) ' qh, has_zstar ',qh, has_zstar IF (qh /= 0.d0) qhat(:) = qhat(:) / qh IF (qh /= 0.d0 .AND. .NOT. has_zstar) THEN CALL infomsg & ('matdyn','Z* not found in file '//TRIM(flfrc)// & ', TO-LO splitting at q=0 will be absent!') ELSE lo_to_split=.TRUE. ENDIF ! CALL nonanal (nat, nat_blk, itau_blk, epsil, qhat, zeu, omega, dyn) ! END IF ! if(iout_dyn.ne.0) call write_dyn_on_file(q(1,n),dyn,nat, iout_dyn) CALL dyndiag(nat,ntyp,amass,ityp,dyn,w2(1,n),z) IF (ionode.and.iout_eig.ne.0) & & CALL write_eigenvectors(nat,ntyp,amass,ityp,q(1,n),w2(1,n),z,iout_eig) ! ! Cannot use the small group of \Gamma to analize the symmetry ! of the mode if there is an electric field. ! IF (xmlifc.AND..NOT.lo_to_split) THEN ALLOCATE(name_rap_mode(3*nat)) WRITE(stdout,'(10x,"xq=",3F8.4)') q(:,n) CALL find_representations_mode_q(nat,ntyp,q(:,n), & w2(:,n),z,tau,ityp,amass,name_rap_mode, & num_rap_mode(:,n), nspin_mag) IF (code_group==code_group_old.OR.high_sym(n-1)) high_sym(n)=.FALSE. code_group_old=code_group DEALLOCATE(name_rap_mode) ENDIF IF (eigen_similarity) THEN ! ... order phonon dispersions using similarity of eigenvalues ! ... Courtesy of Takeshi Nishimatsu, IMR, Tohoku University IF (.NOT.ALLOCATED(tmp_z)) THEN ALLOCATE(tmp_z(3*nat,3*nat)) ELSE abs_similarity = ABS ( MATMUL ( CONJG( TRANSPOSE(z)), tmp_z ) ) mask(:) = .true. DO na=1,3*nat location = maxloc( abs_similarity(:,na), mask(:) ) mask(location(1)) = .false. tmp_w2(na) = w2(location(1),n) tmp_z(:,na) = z(:,location(1)) END DO w2(:,n) = tmp_w2(:) z(:,:) = tmp_z(:,:) END IF tmp_z(:,:) = z(:,:) ENDIF ! if(la2F.and.ionode) then write(300,*) n do na=1,3*nat write(300,*) (z(na,nb),nb=1,3*nat) end do ! na endif ! IF (ionode.and.iout.ne.0) CALL writemodes(nat,q(1,n),w2(1,n),z,iout) ! END DO !nq DEALLOCATE (tmp_w2, abs_similarity, mask) IF (eigen_similarity) DEALLOCATE(tmp_z) if(la2F.and.ionode) close(300) ! IF(iout .NE. 0.and.ionode) CLOSE(unit=iout) IF(iout_dyn .NE. 0) CLOSE(unit=iout_dyn) IF(iout_eig .NE. 0) CLOSE(unit=iout_eig) ! ALLOCATE (freq(3*nat, nq)) DO n=1,nq ! freq(i,n) = frequencies in cm^(-1), with negative sign if omega^2 is negative DO i=1,3*nat freq(i,n)= SQRT(ABS(w2(i,n))) * RY_TO_CMM1 IF (w2(i,n) < 0.0d0) freq(i,n) = -freq(i,n) END DO END DO ! IF(flfrq.NE.' '.and.ionode) THEN OPEN (unit=2,file=flfrq ,status='unknown',form='formatted') WRITE(2, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nq DO n=1, nq WRITE(2, '(10x,3f10.6)') q(1,n), q(2,n), q(3,n) WRITE(2,'(6f10.4)') (freq(i,n), i=1,3*nat) END DO CLOSE(unit=2) OPEN (unit=2,file=trim(flfrq)//'.gp' ,status='unknown',form='formatted') pathL = 0._dp WRITE(2, '(f10.6,3x,999f10.4)') pathL, (freq(i,1), i=1,3*nat) DO n=2, nq pathL=pathL+(SQRT(SUM( (q(:,n)-q(:,n-1))**2 ))) WRITE(2, '(f10.6,3x,999f10.4)') pathL, (freq(i,n), i=1,3*nat) END DO CLOSE(unit=2) END IF ! ! If the force constants are in the xml format we write also ! the file with the representations of each mode ! IF (flfrq.NE.' '.AND.xmlifc.AND.ionode) THEN filename=TRIM(flfrq)//'.rap' OPEN (unit=2,file=filename ,status='unknown',form='formatted') WRITE(2, '(" &plot_rap nbnd_rap=",i4,", nks_rap=",i4," /")') 3*nat, nq DO n=1, nq WRITE(2,'(10x,3f10.6,l6)') q(1,n), q(2,n), q(3,n), high_sym(n) WRITE(2,'(6i10)') (num_rap_mode(i,n), i=1,3*nat) END DO CLOSE(unit=2) END IF ! IF (dos) THEN Emin = 0.0d0 Emax = 0.0d0 DO n=1,nq DO i=1, 3*nat Emin = MIN (Emin, freq(i,n)) Emax = MAX (Emax, freq(i,n)) END DO END DO ! if (ndos > 1) then DeltaE = (Emax - Emin)/(ndos-1) else ndos = NINT ( (Emax - Emin) / DeltaE + 1.51d0 ) end if IF (ionode) OPEN (unit=2,file=fldos,status='unknown',form='formatted') DO n= 1, ndos E = Emin + (n - 1) * DeltaE CALL dos_t(freq, 1, 3*nat, nq, ntetra, tetra, E, DOSofE) ! ! The factor 0.5 corrects for the factor 2 in dos_t, ! that accounts for the spin in the electron DOS. ! !WRITE (2, '(F15.10,F15.2,F15.6,F20.5)') & ! E, E*RY_TO_CMM1, E*RY_TO_THZ, 0.5d0*DOSofE(1) IF (ionode) WRITE (2, '(ES12.4,ES12.4)') E, 0.5d0*DOSofE(1) END DO IF (ionode) CLOSE(unit=2) END IF !dos DEALLOCATE (z, w2, dyn, dyn_blk) ! ! for a2F ! IF(la2F) THEN ! IF (.NOT. dos) THEN DO isig=1,10 OPEN (unit=200+isig,file='elph.gamma.'//& TRIM(int_to_char(isig)), status='unknown',form='formatted') WRITE(200+isig, '(" &plot nbnd=",i4,", nks=",i4," /")') 3*nat, nq END DO END IF ! ! convert frequencies to Ry ! freq(:,:)= freq(:,:) / RY_TO_CMM1 Emin = Emin / RY_TO_CMM1 DeltaE=DeltaE/ RY_TO_CMM1 ! call a2Fdos (nat, nq, nr1, nr2, nr3, ibrav, at, bg, tau, alat, & nsc, nat_blk, at_blk, bg_blk, itau_blk, omega_blk, & rws, nrws, dos, Emin, DeltaE, ndos, & ntetra, tetra, asr, q, freq,fd) ! IF (.NOT.dos) THEN DO isig=1,10 CLOSE(UNIT=200+isig) ENDDO ENDIF END IF DEALLOCATE ( freq) DEALLOCATE(num_rap_mode) DEALLOCATE(high_sym) ! CALL environment_end('MATDYN') ! CALL mp_global_end() ! STOP ! END PROGRAM matdyn ! !----------------------------------------------------------------------- SUBROUTINE readfc ( flfrc, nr1, nr2, nr3, epsil, nat, & ibrav, alat, at, ntyp, amass, omega, has_zstar ) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE ifconstants,ONLY : tau => tau_blk, ityp => ityp_blk, frc, zeu USE cell_base, ONLY : celldm USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE constants, ONLY : amu_ry ! IMPLICIT NONE ! I/O variable CHARACTER(LEN=256) :: flfrc INTEGER :: ibrav, nr1,nr2,nr3,nat, ntyp REAL(DP) :: alat, at(3,3), epsil(3,3) LOGICAL :: has_zstar ! local variables INTEGER :: i, j, na, nb, m1,m2,m3 INTEGER :: ibid, jbid, nabid, nbbid, m1bid,m2bid,m3bid REAL(DP) :: amass(ntyp), amass_from_file, omega INTEGER :: nt CHARACTER(LEN=3) :: atm ! ! IF (ionode) OPEN (unit=1,file=flfrc,status='old',form='formatted') ! ! read cell data ! IF (ionode)THEN READ(1,*) ntyp,nat,ibrav,(celldm(i),i=1,6) if (ibrav==0) then read(1,*) ((at(i,j),i=1,3),j=1,3) end if ENDIF CALL mp_bcast(ntyp, ionode_id, world_comm) CALL mp_bcast(nat, ionode_id, world_comm) CALL mp_bcast(ibrav, ionode_id, world_comm) CALL mp_bcast(celldm, ionode_id, world_comm) IF (ibrav==0) THEN CALL mp_bcast(at, ionode_id, world_comm) ENDIF ! CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) alat = celldm(1) at = at / alat ! bring at in units of alat CALL volume(alat,at(1,1),at(1,2),at(1,3),omega) ! ! read atomic types, positions and masses ! DO nt = 1,ntyp IF (ionode) READ(1,*) i,atm,amass_from_file CALL mp_bcast(i,ionode_id, world_comm) CALL mp_bcast(atm,ionode_id, world_comm) CALL mp_bcast(amass_from_file,ionode_id, world_comm) IF (i.NE.nt) CALL errore ('readfc','wrong data read',nt) IF (amass(nt).EQ.0.d0) THEN amass(nt) = amass_from_file/amu_ry ELSE WRITE(stdout,*) 'for atomic type',nt,' mass from file not used' END IF END DO ! ALLOCATE (tau(3,nat), ityp(nat), zeu(3,3,nat)) ! DO na=1,nat IF (ionode) READ(1,*) i,ityp(na),(tau(j,na),j=1,3) CALL mp_bcast(i,ionode_id, world_comm) IF (i.NE.na) CALL errore ('readfc','wrong data read',na) END DO CALL mp_bcast(ityp,ionode_id, world_comm) CALL mp_bcast(tau,ionode_id, world_comm) ! ! read macroscopic variable ! IF (ionode) READ (1,*) has_zstar CALL mp_bcast(has_zstar,ionode_id, world_comm) IF (has_zstar) THEN IF (ionode) READ(1,*) ((epsil(i,j),j=1,3),i=1,3) CALL mp_bcast(epsil,ionode_id, world_comm) IF (ionode) THEN DO na=1,nat READ(1,*) READ(1,*) ((zeu(i,j,na),j=1,3),i=1,3) END DO ENDIF CALL mp_bcast(zeu,ionode_id, world_comm) ELSE zeu (:,:,:) = 0.d0 epsil(:,:) = 0.d0 END IF ! IF (ionode) READ (1,*) nr1,nr2,nr3 CALL mp_bcast(nr1,ionode_id, world_comm) CALL mp_bcast(nr2,ionode_id, world_comm) CALL mp_bcast(nr3,ionode_id, world_comm) ! ! read real-space interatomic force constants ! ALLOCATE ( frc(nr1,nr2,nr3,3,3,nat,nat) ) frc(:,:,:,:,:,:,:) = 0.d0 DO i=1,3 DO j=1,3 DO na=1,nat DO nb=1,nat IF (ionode) READ (1,*) ibid, jbid, nabid, nbbid CALL mp_bcast(ibid,ionode_id, world_comm) CALL mp_bcast(jbid,ionode_id, world_comm) CALL mp_bcast(nabid,ionode_id, world_comm) CALL mp_bcast(nbbid,ionode_id, world_comm) IF(i .NE.ibid .OR. j .NE.jbid .OR. & na.NE.nabid .OR. nb.NE.nbbid) & CALL errore ('readfc','error in reading',1) IF (ionode) READ (1,*) (((m1bid, m2bid, m3bid, & frc(m1,m2,m3,i,j,na,nb), & m1=1,nr1),m2=1,nr2),m3=1,nr3) CALL mp_bcast(frc(:,:,:,i,j,na,nb),ionode_id, world_comm) END DO END DO END DO END DO ! IF (ionode) CLOSE(unit=1) ! RETURN END SUBROUTINE readfc ! !----------------------------------------------------------------------- SUBROUTINE frc_blk(dyn,q,tau,nat,nr1,nr2,nr3,frc,at,bg,rws,nrws,f_of_q,fd) !----------------------------------------------------------------------- ! calculates the dynamical matrix at q from the (short-range part of the) ! force constants ! USE kinds, ONLY : DP USE constants, ONLY : tpi USE io_global, ONLY : stdout ! IMPLICIT NONE INTEGER nr1, nr2, nr3, nat, n1, n2, n3, & ipol, jpol, na, nb, m1, m2, m3, nint, i,j, nrws, nax COMPLEX(DP) dyn(3,3,nat,nat), f_of_q(3,3,nat,nat) REAL(DP) frc(nr1,nr2,nr3,3,3,nat,nat), tau(3,nat), q(3), arg, & at(3,3), bg(3,3), r(3), weight, r_ws(3), & total_weight, rws(0:3,nrws), alat REAL(DP), EXTERNAL :: wsweight REAL(DP),SAVE,ALLOCATABLE :: wscache(:,:,:,:,:) REAL(DP), ALLOCATABLE :: ttt(:,:,:,:,:), tttx(:,:) LOGICAL,SAVE :: first=.true. LOGICAL :: fd ! FIRST_TIME : IF (first) THEN first=.false. ALLOCATE( wscache(-2*nr3:2*nr3, -2*nr2:2*nr2, -2*nr1:2*nr1, nat,nat) ) DO na=1, nat DO nb=1, nat total_weight=0.0d0 ! DO n1=-2*nr1,2*nr1 DO n2=-2*nr2,2*nr2 DO n3=-2*nr3,2*nr3 DO i=1, 3 r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3) r_ws(i) = r(i) + tau(i,na)-tau(i,nb) if (fd) r_ws(i) = r(i) + tau(i,nb)-tau(i,na) END DO wscache(n3,n2,n1,nb,na) = wsweight(r_ws,rws,nrws) ENDDO ENDDO ENDDO ENDDO ENDDO ENDIF FIRST_TIME ! ALLOCATE(ttt(3,nat,nr1,nr2,nr3)) ALLOCATE(tttx(3,nat*nr1*nr2*nr3)) ttt(:,:,:,:,:)=0.d0 DO na=1, nat DO nb=1, nat total_weight=0.0d0 DO n1=-2*nr1,2*nr1 DO n2=-2*nr2,2*nr2 DO n3=-2*nr3,2*nr3 ! ! SUM OVER R VECTORS IN THE SUPERCELL - VERY VERY SAFE RANGE! ! DO i=1, 3 r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3) END DO weight = wscache(n3,n2,n1,nb,na) IF (weight .GT. 0.0d0) THEN ! ! FIND THE VECTOR CORRESPONDING TO R IN THE ORIGINAL CELL ! m1 = MOD(n1+1,nr1) IF(m1.LE.0) m1=m1+nr1 m2 = MOD(n2+1,nr2) IF(m2.LE.0) m2=m2+nr2 m3 = MOD(n3+1,nr3) IF(m3.LE.0) m3=m3+nr3 ! write(*,'(6i4)') n1,n2,n3,m1,m2,m3 ! ! FOURIER TRANSFORM ! do i=1,3 ttt(i,na,m1,m2,m3)=tau(i,na)+m1*at(i,1)+m2*at(i,2)+m3*at(i,3) ttt(i,nb,m1,m2,m3)=tau(i,nb)+m1*at(i,1)+m2*at(i,2)+m3*at(i,3) end do arg = tpi*(q(1)*r(1) + q(2)*r(2) + q(3)*r(3)) DO ipol=1, 3 DO jpol=1, 3 dyn(ipol,jpol,na,nb) = & dyn(ipol,jpol,na,nb) + & (frc(m1,m2,m3,ipol,jpol,na,nb)+f_of_q(ipol,jpol,na,nb)) & *CMPLX(COS(arg),-SIN(arg),kind=DP)*weight END DO END DO END IF total_weight=total_weight + weight END DO END DO END DO IF (ABS(total_weight-nr1*nr2*nr3).GT.1.0d-8) THEN WRITE(stdout,*) total_weight CALL errore ('frc_blk','wrong total_weight',1) END IF END DO END DO ! ! alat=10.2 ! nax=0 ! DO n1=1,nr1 ! DO n2=1,nr2 ! DO n3=1,nr3 ! do na=1,nat ! nax=nax+1 ! do i=1,3 ! tttx(i,nax)=ttt(i,na,n1,n2,n3)*alat*0.529177 ! end do ! end do ! end do ! end do ! end do ! ! do nb=1,nat ! write(6,'(3(f15.9,1x))') tau(1,nb),tau(2,nb),tau(3,nb) ! enddo ! print*, '=========' ! do nb=1,nat*nr1*nr2*nr3 ! write(6,'(3(f15.9,1x))') tttx(1,nb),tttx(2,nb),tttx(3,nb) ! enddo ! RETURN END SUBROUTINE frc_blk ! !----------------------------------------------------------------------- SUBROUTINE setupmat (q,dyn,nat,at,bg,tau,itau_blk,nsc,alat, & & dyn_blk,nat_blk,at_blk,bg_blk,tau_blk,omega_blk, & & epsil,zeu,frc,nr1,nr2,nr3,has_zstar,rws,nrws,na_ifc,f_of_q,fd) !----------------------------------------------------------------------- ! compute the dynamical matrix (the analytic part only) ! USE kinds, ONLY : DP USE constants, ONLY : tpi ! IMPLICIT NONE ! ! I/O variables ! INTEGER:: nr1, nr2, nr3, nat, nat_blk, nsc, nrws, itau_blk(nat) REAL(DP) :: q(3), tau(3,nat), at(3,3), bg(3,3), alat, & epsil(3,3), zeu(3,3,nat_blk), rws(0:3,nrws), & frc(nr1,nr2,nr3,3,3,nat_blk,nat_blk) REAL(DP) :: tau_blk(3,nat_blk), at_blk(3,3), bg_blk(3,3), omega_blk COMPLEX(DP) dyn_blk(3,3,nat_blk,nat_blk), f_of_q(3,3,nat,nat) COMPLEX(DP) :: dyn(3,3,nat,nat) LOGICAL :: has_zstar, na_ifc, fd ! ! local variables ! REAL(DP) :: arg COMPLEX(DP) :: cfac(nat) INTEGER :: i,j,k, na,nb, na_blk, nb_blk, iq REAL(DP) :: qp(3), qbid(3,nsc) ! automatic array ! ! CALL q_gen(nsc,qbid,at_blk,bg_blk,at,bg) ! DO iq=1,nsc ! DO k=1,3 qp(k)= q(k) + qbid(k,iq) END DO ! dyn_blk(:,:,:,:) = (0.d0,0.d0) CALL frc_blk (dyn_blk,qp,tau_blk,nat_blk, & & nr1,nr2,nr3,frc,at_blk,bg_blk,rws,nrws,f_of_q,fd) IF (has_zstar .and. .not.na_ifc) & CALL rgd_blk(nr1,nr2,nr3,nat_blk,dyn_blk,qp,tau_blk, & epsil,zeu,bg_blk,omega_blk,+1.d0) ! DO na=1,nat na_blk = itau_blk(na) DO nb=1,nat nb_blk = itau_blk(nb) ! arg=tpi* ( qp(1) * ( (tau(1,na)-tau_blk(1,na_blk)) - & (tau(1,nb)-tau_blk(1,nb_blk)) ) + & qp(2) * ( (tau(2,na)-tau_blk(2,na_blk)) - & (tau(2,nb)-tau_blk(2,nb_blk)) ) + & qp(3) * ( (tau(3,na)-tau_blk(3,na_blk)) - & (tau(3,nb)-tau_blk(3,nb_blk)) ) ) ! cfac(nb) = CMPLX(COS(arg),SIN(arg),kind=DP)/nsc ! END DO ! nb ! DO i=1,3 DO j=1,3 ! DO nb=1,nat nb_blk = itau_blk(nb) dyn(i,j,na,nb) = dyn(i,j,na,nb) + cfac(nb) * & dyn_blk(i,j,na_blk,nb_blk) END DO ! nb ! END DO ! j END DO ! i END DO ! na ! END DO ! iq ! RETURN END SUBROUTINE setupmat ! ! !---------------------------------------------------------------------- SUBROUTINE set_asr (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout ! IMPLICIT NONE CHARACTER (LEN=10), intent(in) :: asr INTEGER, intent(in) :: nr1, nr2, nr3, nat, ibrav REAL(DP), intent(in) :: tau(3,nat) REAL(DP), intent(inout) :: frc(nr1,nr2,nr3,3,3,nat,nat), zeu(3,3,nat) ! INTEGER :: axis, n, i, j, na, nb, n1,n2,n3, m,p,k,l,q,r, i1,j1,na1 REAL(DP) :: zeu_new(3,3,nat) REAL(DP), ALLOCATABLE :: frc_new(:,:,:,:,:,:,:) type vector real(DP),pointer :: vec(:,:,:,:,:,:,:) end type vector ! type (vector) u(6*3*nat) ! These are the "vectors" associated with the sum rules on force-constants ! integer :: u_less(6*3*nat),n_less,i_less ! indices of the vectors u that are not independent to the preceding ones, ! n_less = number of such vectors, i_less = temporary parameter ! integer, allocatable :: ind_v(:,:,:) real(DP), allocatable :: v(:,:) ! These are the "vectors" associated with symmetry conditions, coded by ! indicating the positions (i.e. the seven indices) of the non-zero elements (there ! should be only 2 of them) and the value of that element. We do so in order ! to limit the amount of memory used. ! real(DP), allocatable :: w(:,:,:,:,:,:,:), x(:,:,:,:,:,:,:) ! temporary vectors and parameters real(DP) :: scal,norm2, sum ! real(DP) :: zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer :: zeu_less(6*3),nzeu_less,izeu_less ! indices of the vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) :: zeu_w(3,3,nat), zeu_x(3,3,nat) ! temporary vectors ! Initialization. n is the number of sum rules to be considered (if asr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' and (Oz) if axis='3') ! if((asr.ne.'simple').and.(asr.ne.'crystal').and.(asr.ne.'one-dim') & .and.(asr.ne.'zero-dim')) then call errore('set_asr','invalid Acoustic Sum Rule:' // asr, 1) endif ! if(asr.eq.'simple') then ! ! Simple Acoustic Sum Rule on effective charges ! do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do ! ! Simple Acoustic Sum Rule on force constants in real space ! do i=1,3 do j=1,3 do na=1,nat sum=0.0d0 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 sum=sum+frc(n1,n2,n3,i,j,na,nb) end do end do end do end do frc(1,1,1,i,j,na,na) = frc(1,1,1,i,j,na,na) - sum ! write(6,*) ' na, i, j, sum = ',na,i,j,sum end do end do end do ! return ! end if if(asr.eq.'crystal') n=3 if(asr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('set_asr','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'asr: rotational axis may be wrong' endif write(stdout,'("asr rotation axis in 1D system= ",I4)') axis n=4 endif if(asr.eq.'zero-dim') n=6 ! ! Acoustic Sum Rule on effective charges ! ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: ",F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo ! ! Acoustic Sum Rule on force constants ! ! ! generating the vectors of the orthogonal of the subspace to project ! the force-constants matrix on ! do k=1,18*nat allocate(u(k) % vec(nr1,nr2,nr3,3,3,nat,nat)) u(k) % vec (:,:,:,:,:,:,:)=0.0d0 enddo ALLOCATE (frc_new(nr1,nr2,nr3,3,3,nat,nat)) do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc_new(n1,n2,n3,i,j,na,nb)=frc(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! p=0 do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! translational acoustic sum rules p=p+1 u(p) % vec (:,:,:,i,j,na,:)=1.0d0 ! enddo enddo enddo ! if (n.eq.4) then do i=1,3 do na=1,nat ! These are the 3*nat vectors associated with the ! single rotational sum rule (1D system) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(axis,3)+1,na,nb)=-tau(MOD(axis+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(axis+1,3)+1,na,nb)=tau(MOD(axis,3)+1,nb) enddo ! enddo enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(j,3)+1,na,nb)=-tau(MOD(j+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(j+1,3)+1,na,nb)=tau(MOD(j,3)+1,nb) enddo ! enddo enddo enddo endif ! allocate (ind_v(9*nat*nat*nr1*nr2*nr3,2,7), v(9*nat*nat*nr1*nr2*nr3,2) ) m=0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 ! These are the vectors associated with the symmetry constraints q=1 l=1 do while((l.le.m).and.(q.ne.0)) if ((ind_v(l,1,1).eq.n1).and.(ind_v(l,1,2).eq.n2).and. & (ind_v(l,1,3).eq.n3).and.(ind_v(l,1,4).eq.i).and. & (ind_v(l,1,5).eq.j).and.(ind_v(l,1,6).eq.na).and. & (ind_v(l,1,7).eq.nb)) q=0 if ((ind_v(l,2,1).eq.n1).and.(ind_v(l,2,2).eq.n2).and. & (ind_v(l,2,3).eq.n3).and.(ind_v(l,2,4).eq.i).and. & (ind_v(l,2,5).eq.j).and.(ind_v(l,2,6).eq.na).and. & (ind_v(l,2,7).eq.nb)) q=0 l=l+1 enddo if ((n1.eq.MOD(nr1+1-n1,nr1)+1).and.(n2.eq.MOD(nr2+1-n2,nr2)+1) & .and.(n3.eq.MOD(nr3+1-n3,nr3)+1).and.(i.eq.j).and.(na.eq.nb)) q=0 if (q.ne.0) then m=m+1 ind_v(m,1,1)=n1 ind_v(m,1,2)=n2 ind_v(m,1,3)=n3 ind_v(m,1,4)=i ind_v(m,1,5)=j ind_v(m,1,6)=na ind_v(m,1,7)=nb v(m,1)=1.0d0/DSQRT(2.0d0) ind_v(m,2,1)=MOD(nr1+1-n1,nr1)+1 ind_v(m,2,2)=MOD(nr2+1-n2,nr2)+1 ind_v(m,2,3)=MOD(nr3+1-n3,nr3)+1 ind_v(m,2,4)=j ind_v(m,2,5)=i ind_v(m,2,6)=nb ind_v(m,2,7)=na v(m,2)=-1.0d0/DSQRT(2.0d0) endif enddo enddo enddo enddo enddo enddo enddo ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! Note that the vectors corresponding to symmetry constraints are already ! orthonormalized by construction. ! n_less=0 allocate (w(nr1,nr2,nr3,3,3,nat,nat), x(nr1,nr2,nr3,3,3,nat,nat)) do k=1,p w(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) do l=1,m ! call sp2(x,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)-scal*v(l,r) enddo enddo if (k.le.(9*nat)) then na1=MOD(k,nat) if (na1.eq.0) na1=nat j1=MOD((k-na1)/nat,3)+1 i1=MOD((((k-na1)/nat)-j1+1)/3,3)+1 else q=k-9*nat if (n.eq.4) then na1=MOD(q,nat) if (na1.eq.0) na1=nat i1=MOD((q-na1)/nat,3)+1 else na1=MOD(q,nat) if (na1.eq.0) na1=nat j1=MOD((q-na1)/nat,3)+1 i1=MOD((((q-na1)/nat)-j1+1)/3,3)+1 endif endif do q=1,k-1 r=1 do i_less=1,n_less if (u_less(i_less).eq.q) r=0 enddo if (r.ne.0) then call sp3(x,u(q) % vec (:,:,:,:,:,:,:), i1,na1,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) - scal* u(q) % vec (:,:,:,:,:,:,:) endif enddo call sp1(w,w,nr1,nr2,nr3,nat,norm2) if (norm2.gt.1.0d-16) then u(k) % vec (:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) / DSQRT(norm2) else n_less=n_less+1 u_less(n_less)=k endif enddo ! ! Projection of the force-constants "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules and symmetry contraints ! w(:,:,:,:,:,:,:)=0.0d0 do l=1,m call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)+scal*v(l,r) enddo enddo do k=1,p r=1 do i_less=1,n_less if (u_less(i_less).eq.k) r=0 enddo if (r.ne.0) then x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) + scal*u(k)%vec(:,:,:,:,:,:,:) endif deallocate(u(k) % vec) enddo ! ! Final substraction of the former projection to the initial frc, to get ! the new "projected" frc ! frc_new(:,:,:,:,:,:,:)=frc_new(:,:,:,:,:,:,:) - w(:,:,:,:,:,:,:) call sp1(w,w,nr1,nr2,nr3,nat,norm2) write(stdout,'("Norm of the difference between old and new force-constants:",& & F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection IFC")') !do l=1,m ! call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("l= ",I8," frc_new|v(l)= ",F15.10)') l,scal !enddo !do k=1,p ! x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) ! call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," frc_new|u(k)= ",F15.10)') k,scal ! deallocate(u(k) % vec) !enddo ! do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc(n1,n2,n3,i,j,na,nb)=frc_new(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo deallocate (x, w) deallocate (v, ind_v) deallocate (frc_new) ! return end subroutine set_asr ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu ! ! !---------------------------------------------------------------------- subroutine sp1(u,v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! return ! end subroutine sp1 ! !---------------------------------------------------------------------- subroutine sp2(u,v,ind_v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space). u is coded in the usual way ! but v is coded as explained when defining the vectors corresponding to the ! symmetry constraints ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) integer ind_v(2,7) real(DP) v(2) real(DP) scal ! ! scal=0.0d0 do i=1,2 scal=scal+u(ind_v(i,1),ind_v(i,2),ind_v(i,3),ind_v(i,4),ind_v(i,5),ind_v(i,6), & ind_v(i,7))*v(i) enddo ! return ! end subroutine sp2 ! !---------------------------------------------------------------------- subroutine sp3(u,v,i,na,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! like sp1, but in the particular case when u is one of the u(k)%vec ! defined in set_asr (before orthonormalization). In this case most of the ! terms are zero (the ones that are not are characterized by i and na), so ! that a lot of computer time can be saved (during Gram-Schmidt). ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do j=1,3 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo ! return ! end subroutine sp3 ! !----------------------------------------------------------------------- SUBROUTINE q_gen(nsc,qbid,at_blk,bg_blk,at,bg) !----------------------------------------------------------------------- ! generate list of q (qbid) that are G-vectors of the supercell ! but not of the bulk ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER :: nsc REAL(DP) qbid(3,nsc), at_blk(3,3), bg_blk(3,3), at(3,3), bg(3,3) ! INTEGER, PARAMETER:: nr1=4, nr2=4, nr3=4, & nrm=(2*nr1+1)*(2*nr2+1)*(2*nr3+1) REAL(DP), PARAMETER:: eps=1.0d-7 INTEGER :: i, j, k,i1, i2, i3, idum(nrm), iq REAL(DP) :: qnorm(nrm), qbd(3,nrm) ,qwork(3), delta LOGICAL lbho ! i = 0 DO i1=-nr1,nr1 DO i2=-nr2,nr2 DO i3=-nr3,nr3 i = i + 1 DO j=1,3 qwork(j) = i1*bg(j,1) + i2*bg(j,2) + i3*bg(j,3) END DO ! j ! qnorm(i) = qwork(1)**2 + qwork(2)**2 + qwork(3)**2 ! DO j=1,3 ! qbd(j,i) = at_blk(1,j)*qwork(1) + & at_blk(2,j)*qwork(2) + & at_blk(3,j)*qwork(3) END DO ! j ! idum(i) = 1 ! END DO ! i3 END DO ! i2 END DO ! i1 ! DO i=1,nrm-1 IF (idum(i).EQ.1) THEN DO j=i+1,nrm IF (idum(j).EQ.1) THEN lbho=.TRUE. DO k=1,3 delta = qbd(k,i)-qbd(k,j) lbho = lbho.AND. (ABS(NINT(delta)-delta).LT.eps) END DO ! k IF (lbho) THEN IF(qnorm(i).GT.qnorm(j)) THEN qbd(1,i) = qbd(1,j) qbd(2,i) = qbd(2,j) qbd(3,i) = qbd(3,j) qnorm(i) = qnorm(j) END IF idum(j) = 0 END IF END IF END DO ! j END IF END DO ! i ! iq = 0 DO i=1,nrm IF (idum(i).EQ.1) THEN iq=iq+1 qbid(1,iq)= bg_blk(1,1)*qbd(1,i) + & bg_blk(1,2)*qbd(2,i) + & bg_blk(1,3)*qbd(3,i) qbid(2,iq)= bg_blk(2,1)*qbd(1,i) + & bg_blk(2,2)*qbd(2,i) + & bg_blk(2,3)*qbd(3,i) qbid(3,iq)= bg_blk(3,1)*qbd(1,i) + & bg_blk(3,2)*qbd(2,i) + & bg_blk(3,3)*qbd(3,i) END IF END DO ! i ! IF (iq.NE.nsc) CALL errore('q_gen',' probably nr1,nr2,nr3 too small ', iq) RETURN END SUBROUTINE q_gen ! !----------------------------------------------------------------------- SUBROUTINE check_at(at,bg_blk,alat,omega) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout ! IMPLICIT NONE ! REAL(DP) :: at(3,3), bg_blk(3,3), alat, omega REAL(DP) :: work(3,3) INTEGER :: i,j REAL(DP), PARAMETER :: small=1.d-6 ! work(:,:) = at(:,:) CALL cryst_to_cart(3,work,bg_blk,-1) ! DO j=1,3 DO i =1,3 IF ( ABS(work(i,j)-NINT(work(i,j))) > small) THEN WRITE (stdout,'(3f9.4)') work(:,:) CALL errore ('check_at','at not multiple of at_blk',1) END IF END DO END DO ! omega =alat**3 * ABS(at(1,1)*(at(2,2)*at(3,3)-at(3,2)*at(2,3))- & at(1,2)*(at(2,1)*at(3,3)-at(2,3)*at(3,1))+ & at(1,3)*(at(2,1)*at(3,2)-at(2,2)*at(3,1))) ! RETURN END SUBROUTINE check_at ! !----------------------------------------------------------------------- SUBROUTINE set_tau (nat, nat_blk, at, at_blk, tau, tau_blk, & ityp, ityp_blk, itau_blk) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER nat, nat_blk,ityp(nat),ityp_blk(nat_blk), itau_blk(nat) REAL(DP) at(3,3),at_blk(3,3),tau(3,nat),tau_blk(3,nat_blk) ! REAL(DP) bg(3,3), r(3) ! work vectors INTEGER i,i1,i2,i3,na,na_blk REAL(DP) small INTEGER NN1,NN2,NN3 PARAMETER (NN1=8, NN2=8, NN3=8, small=1.d-8) ! CALL recips (at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) ! na = 0 ! DO i1 = -NN1,NN1 DO i2 = -NN2,NN2 DO i3 = -NN3,NN3 r(1) = i1*at_blk(1,1) + i2*at_blk(1,2) + i3*at_blk(1,3) r(2) = i1*at_blk(2,1) + i2*at_blk(2,2) + i3*at_blk(2,3) r(3) = i1*at_blk(3,1) + i2*at_blk(3,2) + i3*at_blk(3,3) CALL cryst_to_cart(1,r,bg,-1) ! IF ( r(1).GT.-small .AND. r(1).LT.1.d0-small .AND. & r(2).GT.-small .AND. r(2).LT.1.d0-small .AND. & r(3).GT.-small .AND. r(3).LT.1.d0-small ) THEN CALL cryst_to_cart(1,r,at,+1) ! DO na_blk=1, nat_blk na = na + 1 IF (na.GT.nat) CALL errore('set_tau','too many atoms',na) tau(1,na) = tau_blk(1,na_blk) + r(1) tau(2,na) = tau_blk(2,na_blk) + r(2) tau(3,na) = tau_blk(3,na_blk) + r(3) ityp(na) = ityp_blk(na_blk) itau_blk(na) = na_blk END DO ! END IF ! END DO END DO END DO ! IF (na.NE.nat) CALL errore('set_tau','too few atoms: increase NNs',na) ! RETURN END SUBROUTINE set_tau ! !----------------------------------------------------------------------- SUBROUTINE read_tau & (nat, nat_blk, ntyp, bg_blk, tau, tau_blk, ityp, itau_blk) !--------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode_id, ionode USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE ! INTEGER nat, nat_blk, ntyp, ityp(nat),itau_blk(nat) REAL(DP) bg_blk(3,3),tau(3,nat),tau_blk(3,nat_blk) ! REAL(DP) r(3) ! work vectors INTEGER i,na,na_blk ! REAL(DP) small PARAMETER ( small = 1.d-6 ) ! DO na=1,nat IF (ionode) READ(5,*) (tau(i,na),i=1,3), ityp(na) CALL mp_bcast(tau(:,na),ionode_id, world_comm) CALL mp_bcast(ityp(na),ionode_id, world_comm) IF (ityp(na).LE.0 .OR. ityp(na) .GT. ntyp) & CALL errore('read_tau',' wrong atomic type', na) DO na_blk=1,nat_blk r(1) = tau(1,na) - tau_blk(1,na_blk) r(2) = tau(2,na) - tau_blk(2,na_blk) r(3) = tau(3,na) - tau_blk(3,na_blk) CALL cryst_to_cart(1,r,bg_blk,-1) IF (ABS( r(1)-NINT(r(1)) ) .LT. small .AND. & ABS( r(2)-NINT(r(2)) ) .LT. small .AND. & ABS( r(3)-NINT(r(3)) ) .LT. small ) THEN itau_blk(na) = na_blk go to 999 END IF END DO CALL errore ('read_tau',' wrong atomic position ', na) 999 CONTINUE END DO ! RETURN END SUBROUTINE read_tau ! !----------------------------------------------------------------------- SUBROUTINE write_tau(fltau,nat,tau,ityp) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode ! IMPLICIT NONE ! INTEGER nat, ityp(nat) REAL(DP) tau(3,nat) CHARACTER(LEN=*) fltau ! INTEGER i,na ! IF (.NOT.ionode) RETURN OPEN (unit=4,file=fltau, status='new') DO na=1,nat WRITE(4,'(3(f12.6),i3)') (tau(i,na),i=1,3), ityp(na) END DO CLOSE (4) ! RETURN END SUBROUTINE write_tau ! !----------------------------------------------------------------------- SUBROUTINE gen_qpoints (ibrav, at_, bg_, nat, tau, ityp, nk1, nk2, nk3, & ntetra, nqx, nq, q, tetra) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE symm_base, ONLY : set_sym_bl, find_sym, s, irt, nsym, & nrot, t_rev, time_reversal, sname ! IMPLICIT NONE ! input INTEGER :: ibrav, nat, nk1, nk2, nk3, ntetra, ityp(*) REAL(DP) :: at_(3,3), bg_(3,3), tau(3,nat) ! output INTEGER :: nqx, nq, tetra(4,ntetra) REAL(DP) :: q(3,nqx) ! local REAL(DP) :: xqq(3), wk(nqx), mdum(3,nat) LOGICAL :: magnetic_sym=.FALSE., skip_equivalence=.FALSE. ! time_reversal = .true. t_rev(:) = 0 xqq (:) =0.d0 at = at_ bg = bg_ CALL set_sym_bl ( ) ! CALL kpoint_grid ( nrot, time_reversal, skip_equivalence, s, t_rev, bg, nqx, & 0,0,0, nk1,nk2,nk3, nq, q, wk) ! CALL find_sym ( nat, tau, ityp, 6, 6, 6, .not.time_reversal, mdum ) ! CALL irreducible_BZ (nrot, s, nsym, time_reversal, magnetic_sym, & at, bg, nqx, nq, q, wk, t_rev) ! IF (ntetra /= 6 * nk1 * nk2 * nk3) & CALL errore ('gen_qpoints','inconsistent ntetra',1) ! CALL tetrahedra (nsym, s, time_reversal, t_rev, at, bg, nqx, 0, 0, 0, & nk1, nk2, nk3, nq, q, wk, ntetra, tetra) ! RETURN END SUBROUTINE gen_qpoints ! !--------------------------------------------------------------------- SUBROUTINE a2Fdos & (nat, nq, nr1, nr2, nr3, ibrav, at, bg, tau, alat, & nsc, nat_blk, at_blk, bg_blk, itau_blk, omega_blk, rws, nrws, & dos, Emin, DeltaE, ndos, ntetra, tetra, asr, q, freq,fd ) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE mp_images, ONLY : intra_image_comm USE ifconstants, ONLY : zeu, tau_blk USE constants, ONLY : pi, RY_TO_THZ ! IMPLICIT NONE ! INTEGER, INTENT(in) :: nat, nq, nr1, nr2, nr3, ibrav, ndos, ntetra, & tetra(4, ntetra) LOGICAL, INTENT(in) :: dos,fd CHARACTER(LEN=*), INTENT(IN) :: asr REAL(DP), INTENT(in) :: freq(3*nat,nq), q(3,nq), at(3,3), bg(3,3), & tau(3,nat), alat, Emin, DeltaE ! INTEGER, INTENT(in) :: nsc, nat_blk, itau_blk(nat), nrws REAL(DP), INTENT(in) :: rws(0:3,nrws), at_blk(3,3), bg_blk(3,3), omega_blk ! REAL(DP), ALLOCATABLE :: gamma(:,:), frcg(:,:,:,:,:,:,:) COMPLEX(DP), ALLOCATABLE :: gam(:,:,:,:), gam_blk(:,:,:,:), z(:,:) real(DP) :: lambda, dos_a2F(50), temp, dos_ee(10), dos_tot, & deg(10), fermi(10), E real(DP), parameter :: eps_w2 = 0.0000001d0 integer :: isig, ifn, n, m, na, nb, nc, nu, nmodes, & i,j,k, ngauss, jsig, p1, p2, p3, filea2F, ios character(len=256) :: name character(len=256) :: elph_dir real(DP), external :: dos_gam CHARACTER(LEN=6) :: int_to_char ! ! nmodes = 3*nat elph_dir='elph_dir/' do isig=1,10 filea2F = 60 + isig name= TRIM(elph_dir) // 'a2Fmatdyn.' // TRIM(int_to_char(filea2F)) IF (ionode) open(unit=filea2F, file=TRIM(name), & STATUS = 'unknown', IOSTAT=ios) CALL mp_bcast(ios, ionode_id, intra_image_comm) IF (ios /= 0) CALL errore('a2Fdos','problem opening file'//TRIM(name),1) IF (ionode) & READ(filea2F,*) deg(isig), fermi(isig), dos_ee(isig) ENDDO call mp_bcast(deg, ionode_id, intra_image_comm) call mp_bcast(fermi, ionode_id, intra_image_comm) call mp_bcast(dos_ee, ionode_id, intra_image_comm) ! IF (ionode) THEN IF(dos) then open(unit=400,file='lambda',status='unknown') write(400,*) write(400,*) ' Electron-phonon coupling constant, lambda ' write(400,*) ELSE open (unit=20,file='gam.lines' ,status='unknown') write(20,*) write(20,*) ' Gamma lines for all modes [THz] ' write(20,*) write(6,*) write(6,*) ' Gamma lines for all modes [Rydberg] ' write(6,*) ENDIF ENDIF ! ALLOCATE ( frcg(nr1,nr2,nr3,3,3,nat,nat) ) ALLOCATE ( gamma(3*nat,nq), gam(3,3,nat,nat), gam_blk(3,3,nat_blk,nat_blk) ) ALLOCATE ( z(3*nat,3*nat) ) ! frcg(:,:,:,:,:,:,:) = 0.d0 DO isig = 1, 10 filea2F = 60 + isig CALL readfg ( filea2F, nr1, nr2, nr3, nat, frcg ) ! if ( asr /= 'no') then CALL set_asr (asr, nr1, nr2, nr3, frcg, zeu, nat_blk, ibrav, tau_blk) endif ! IF (ionode) open(unit=300,file='dyna2F',status='old') ! do n = 1 ,nq gam(:,:,:,:) = (0.d0, 0.d0) IF (ionode) THEN read(300,*) do na=1,nmodes read(300,*) (z(na,m),m=1,nmodes) end do ! na ENDIF CALL mp_bcast(z, ionode_id, world_comm) ! CALL setgam (q(1,n), gam, nat, at, bg, tau, itau_blk, nsc, alat, & gam_blk, nat_blk, at_blk,bg_blk,tau_blk, omega_blk, & frcg, nr1,nr2,nr3, rws, nrws, fd) ! ! here multiply dyn*gam*dyn for gamma and divide by w2 for lambda at given q ! do nc = 1, nat do k =1, 3 p1 = (nc-1)*3+k nu = p1 gamma(nu,n) = 0.0d0 do i=1,3 do na=1,nat p2 = (na-1)*3+i do j=1,3 do nb=1,nat p3 = (nb-1)*3+j gamma(nu,n) = gamma(nu,n) + DBLE(conjg(z(p2,p1)) * & gam(i,j,na,nb) * z(p3,p1)) enddo ! nb enddo ! j enddo ! na enddo !i gamma(nu,n) = gamma(nu,n) * pi / 2.0d0 enddo ! k enddo !nc ! ! EndDo !nq all points in BZ IF (ionode) close(300) ! file with dyn vectors ! ! after we know gamma(q) and lambda(q) calculate DOS(omega) for spectrum a2F ! if(dos.and.ionode) then ! name='a2F.dos'//int_to_char(isig) ifn = 200 + isig open (ifn,file=TRIM(name),status='unknown',form='formatted') write(ifn,*) write(ifn,*) '# Eliashberg function a2F (per both spin)' write(ifn,*) '# frequencies in Rydberg ' write(ifn,*) '# DOS normalized to E in Rydberg: a2F_total, a2F(mode) ' write(ifn,*) ! ! correction for small frequencies ! do n = 1, nq do i = 1, nmodes if (freq(i,n).LE.eps_w2) then gamma(i,n) = 0.0d0 endif enddo enddo ! lambda = 0.0d0 do n= 1, ndos ! E = Emin + (n-1)*DeltaE + 0.5d0*DeltaE dos_tot = 0.0d0 do j=1,nmodes ! dos_a2F(j) = dos_gam(nmodes, nq, j, ntetra, tetra, & gamma, freq, E) dos_a2F(j) = dos_a2F(j) / dos_ee(isig) / 2.d0 / pi dos_tot = dos_tot + dos_a2F(j) ! enddo lambda = lambda + 2.d0 * dos_tot/E * DeltaE write (ifn, '(3X,2F12.6)') E, dos_tot write (ifn, '(6F16.8)') (dos_a2F(j),j=1,nmodes) enddo !ndos write(ifn,*) " lambda =",lambda,' Delta = ',DeltaE close (ifn) write(400,'(" Broadening ",F8.4," lambda ",F12.4," dos(Ef)",F8.4)') & deg(isig),lambda, dos_ee(isig) ! endif !dos ! ! OUTPUT ! if(.not.dos.and.ionode) then write(20,'(" Broadening ",F8.4)') deg(isig) write( 6,'(" Broadening ",F8.4)') deg(isig) do n=1, nq write(20,'(3x,i5)') n write( 6,'(3x,i5)') n write(20,'(9F8.4)') (gamma(i,n)*RY_TO_THZ,i=1,3*nat) write( 6,'(6F12.9)') (gamma(i,n),i=1,3*nat) ! ! write also in a format that can be read by plotband ! WRITE(200+isig, '(10x,3f10.6)') q(1,n), q(2,n), q(3,n) ! ! output in GHz ! WRITE(200+isig, '(6f10.4)') (gamma(nu,n)*RY_TO_THZ*1000.0_DP, & nu=1,3*nat) end do endif ! ENDDO !isig ! DEALLOCATE (z, frcg, gamma, gam, gam_blk ) ! IF (ionode) THEN close(400) !lambda close(20) ENDIF ! ! RETURN END SUBROUTINE a2Fdos ! !----------------------------------------------------------------------- subroutine setgam (q, gam, nat, at,bg,tau,itau_blk,nsc,alat, & & gam_blk, nat_blk, at_blk,bg_blk,tau_blk,omega_blk, & & frcg, nr1,nr2,nr3, rws,nrws, fd) !----------------------------------------------------------------------- ! compute the dynamical matrix (the analytic part only) ! USE kinds, ONLY : DP USE constants, ONLY : tpi implicit none ! ! I/O variables ! integer :: nr1, nr2, nr3, nat, nat_blk, & nsc, nrws, itau_blk(nat) real(DP) :: q(3), tau(3,nat), at(3,3), bg(3,3), alat, rws(0:3,nrws) real(DP) :: tau_blk(3,nat_blk), at_blk(3,3), bg_blk(3,3), omega_blk, & frcg(nr1,nr2,nr3,3,3,nat_blk,nat_blk) COMPLEX(DP) :: gam_blk(3,3,nat_blk,nat_blk),f_of_q(3,3,nat,nat) COMPLEX(DP) :: gam(3,3,nat,nat) LOGICAL :: fd ! ! local variables ! real(DP) :: arg complex(DP) :: cfac(nat) integer :: i,j,k, na,nb, na_blk, nb_blk, iq real(DP) :: qp(3), qbid(3,nsc) ! automatic array ! ! call q_gen(nsc,qbid,at_blk,bg_blk,at,bg) ! f_of_q=(0.0_DP,0.0_DP) do iq=1,nsc ! do k=1,3 qp(k)= q(k) + qbid(k,iq) end do ! gam_blk(:,:,:,:) = (0.d0,0.d0) CALL frc_blk (gam_blk,qp,tau_blk,nat_blk, & nr1,nr2,nr3,frcg,at_blk,bg_blk,rws,nrws,f_of_q,fd) ! do na=1,nat na_blk = itau_blk(na) do nb=1,nat nb_blk = itau_blk(nb) ! arg = tpi * ( qp(1) * ( (tau(1,na)-tau_blk(1,na_blk)) - & (tau(1,nb)-tau_blk(1,nb_blk)) ) + & qp(2) * ( (tau(2,na)-tau_blk(2,na_blk)) - & (tau(2,nb)-tau_blk(2,nb_blk)) ) + & qp(3) * ( (tau(3,na)-tau_blk(3,na_blk)) - & (tau(3,nb)-tau_blk(3,nb_blk)) ) ) ! cfac(nb) = CMPLX(cos(arg),sin(arg), kind=dp)/nsc ! end do ! nb do nb=1,nat do i=1,3 do j=1,3 nb_blk = itau_blk(nb) gam(i,j,na,nb) = gam(i,j,na,nb) + cfac(nb) * & gam_blk(i,j,na_blk,nb_blk) end do ! j end do ! i end do ! nb end do ! na ! end do ! iq ! return end subroutine setgam ! !-------------------------------------------------------------------- function dos_gam (nbndx, nq, jbnd, ntetra, tetra, gamma, et, ef) !-------------------------------------------------------------------- ! calculates weights with the tetrahedron method (Bloechl version) ! this subroutine is based on tweights.f90 belonging to PW ! it calculates a2F on the surface of given frequency <=> histogram ! Band index means the frequency mode here ! and "et" means the frequency(mode,q-point) ! USE kinds, ONLY: DP use parameters ! USE ifconstants, ONLY : gamma implicit none ! integer :: nq, nbndx, ntetra, tetra(4,ntetra), jbnd real(DP) :: et(nbndx,nq), gamma(nbndx,nq), func real(DP) :: ef real(DP) :: e1, e2, e3, e4, c1, c2, c3, c4, etetra(4) integer :: ik, ibnd, nt, nk, ns, i, ik1, ik2, ik3, ik4, itetra(4) real(DP) :: f12,f13,f14,f23,f24,f34, f21,f31,f41,f42,f32,f43 real(DP) :: P1,P2,P3,P4, G, o13, Y1,Y2,Y3,Y4, eps,vol, Tint real(DP) :: dos_gam Tint = 0.0d0 o13 = 1.0_dp/3.0_dp eps = 1.0d-14 vol = 1.0d0/ntetra P1 = 0.0_dp P2 = 0.0_dp P3 = 0.0_dp P4 = 0.0_dp do nt = 1, ntetra ibnd = jbnd ! ! etetra are the energies at the vertexes of the nt-th tetrahedron ! do i = 1, 4 etetra(i) = et(ibnd, tetra(i,nt)) enddo itetra(1) = 0 call hpsort (4,etetra,itetra) ! ! ...sort in ascending order: e1 < e2 < e3 < e4 ! e1 = etetra (1) e2 = etetra (2) e3 = etetra (3) e4 = etetra (4) ! ! kp1-kp4 are the irreducible k-points corresponding to e1-e4 ! ik1 = tetra(itetra(1),nt) ik2 = tetra(itetra(2),nt) ik3 = tetra(itetra(3),nt) ik4 = tetra(itetra(4),nt) Y1 = gamma(ibnd,ik1)/et(ibnd,ik1) Y2 = gamma(ibnd,ik2)/et(ibnd,ik2) Y3 = gamma(ibnd,ik3)/et(ibnd,ik3) Y4 = gamma(ibnd,ik4)/et(ibnd,ik4) IF ( e3 < ef .and. ef < e4) THEN f14 = (ef-e4)/(e1-e4) f24 = (ef-e4)/(e2-e4) f34 = (ef-e4)/(e3-e4) G = 3.0_dp * f14 * f24 * f34 / (e4-ef) P1 = f14 * o13 P2 = f24 * o13 P3 = f34 * o13 P4 = (3.0_dp - f14 - f24 - f34 ) * o13 ELSE IF ( e2 < ef .and. ef < e3 ) THEN f13 = (ef-e3)/(e1-e3) f31 = 1.0_dp - f13 f14 = (ef-e4)/(e1-e4) f41 = 1.0_dp-f14 f23 = (ef-e3)/(e2-e3) f32 = 1.0_dp - f23 f24 = (ef-e4)/(e2-e4) f42 = 1.0_dp - f24 G = 3.0_dp * (f23*f31 + f32*f24) P1 = f14 * o13 + f13*f31*f23 / G P2 = f23 * o13 + f24*f24*f32 / G P3 = f32 * o13 + f31*f31*f23 / G P4 = f41 * o13 + f42*f24*f32 / G G = G / (e4-e1) ELSE IF ( e1 < ef .and. ef < e2 ) THEN f12 = (ef-e2)/(e1-e2) f21 = 1.0_dp - f12 f13 = (ef-e3)/(e1-e3) f31 = 1.0_dp - f13 f14 = (ef-e4)/(e1-e4) f41 = 1.0_dp - f14 G = 3.0_dp * f21 * f31 * f41 / (ef-e1) P1 = o13 * (f12 + f13 + f14) P2 = o13 * f21 P3 = o13 * f31 P4 = o13 * f41 ELSE G = 0.0_dp END IF Tint = Tint + G * (Y1*P1 + Y2*P2 + Y3*P3 + Y4*P4) * vol enddo ! ntetra dos_gam = Tint !2 because DOS_ee is per 1 spin return end function dos_gam ! ! !----------------------------------------------------------------------- subroutine readfg ( ifn, nr1, nr2, nr3, nat, frcg ) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm implicit none ! I/O variable integer, intent(in) :: nr1,nr2,nr3, nat real(DP), intent(out) :: frcg(nr1,nr2,nr3,3,3,nat,nat) ! local variables integer i, j, na, nb, m1,m2,m3, ifn integer ibid, jbid, nabid, nbbid, m1bid,m2bid,m3bid ! ! IF (ionode) READ (ifn,*) m1, m2, m3 CALL mp_bcast(m1, ionode_id, world_comm) CALL mp_bcast(m2, ionode_id, world_comm) CALL mp_bcast(m3, ionode_id, world_comm) if ( m1 /= nr1 .or. m2 /= nr2 .or. m3 /= nr3) & call errore('readfg','inconsistent nr1, nr2, nr3 read',1) do i=1,3 do j=1,3 do na=1,nat do nb=1,nat IF (ionode) read (ifn,*) ibid, jbid, nabid, nbbid CALL mp_bcast(ibid, ionode_id, world_comm) CALL mp_bcast(jbid, ionode_id, world_comm) CALL mp_bcast(nabid, ionode_id, world_comm) CALL mp_bcast(nbbid, ionode_id, world_comm) if(i.ne.ibid.or.j.ne.jbid.or.na.ne.nabid.or.nb.ne.nbbid) then write(stdout,*) i,j,na,nb,' <> ', ibid, jbid, nabid, nbbid call errore ('readfG','error in reading',1) else IF (ionode) read (ifn,*) (((m1bid, m2bid, m3bid, & frcg(m1,m2,m3,i,j,na,nb), & m1=1,nr1),m2=1,nr2),m3=1,nr3) endif CALL mp_bcast(frcg(:,:,:,i,j,na,nb), ionode_id, world_comm) end do end do end do end do ! IF (ionode) close(ifn) ! return end subroutine readfg ! ! SUBROUTINE find_representations_mode_q ( nat, ntyp, xq, w2, u, tau, ityp, & amass, name_rap_mode, num_rap_mode, nspin_mag ) USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE symm_base, ONLY : find_sym, s, sr, ftau, irt, nsym, & nrot, t_rev, time_reversal, sname, copy_sym, & s_axis_to_cart IMPLICIT NONE INTEGER, INTENT(IN) :: nat, ntyp, nspin_mag REAL(DP), INTENT(IN) :: xq(3), amass(ntyp), tau(3,nat) REAL(DP), INTENT(IN) :: w2(3*nat) INTEGER, INTENT(IN) :: ityp(nat) COMPLEX(DP), INTENT(IN) :: u(3*nat,3*nat) CHARACTER(15), INTENT(OUT) :: name_rap_mode(3*nat) INTEGER, INTENT(OUT) :: num_rap_mode(3*nat) REAL(DP) :: gi (3, 48), gimq (3), sr_is(3,3,48), rtau(3,48,nat) INTEGER :: irotmq, nsymq, nsym_is, isym, i, ierr LOGICAL :: minus_q, search_sym, sym(48), magnetic_sym ! ! find the small group of q ! time_reversal=.TRUE. IF (.NOT.time_reversal) minus_q=.FALSE. sym(1:nsym)=.true. call smallg_q (xq, 0, at, bg, nsym, s, ftau, sym, minus_q) nsymq=copy_sym(nsym,sym ) call s_axis_to_cart () CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) ! ! if the small group of q is non symmorphic, ! search the symmetries only if there are no G such that Sq -> q+G ! search_sym=.TRUE. IF ( ANY ( ftau(:,1:nsymq) /= 0 ) ) THEN DO isym=1,nsymq search_sym=( search_sym.and.(abs(gi(1,isym))<1.d-8).and. & (abs(gi(2,isym))<1.d-8).and. & (abs(gi(3,isym))<1.d-8) ) END DO END IF ! ! Set the representations tables of the small group of q and ! find the mode symmetry ! IF (search_sym) THEN magnetic_sym=(nspin_mag==4) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) sym (1:nsym) = .TRUE. CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) CALL find_mode_sym_new (u, w2, tau, nat, nsymq, sr, irt, xq, & rtau, amass, ntyp, ityp, 1, .FALSE., .FALSE., num_rap_mode, ierr) ENDIF RETURN END SUBROUTINE find_representations_mode_q PHonon/PH/phq_recover.f900000644000175000017500000002043412341332530013502 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine phq_recover !----------------------------------------------------------------------- ! ! This subroutine tests if a xml restart file exists with the ! information of where the code stopped and, if appropriate the ! partial dynamical matrix and the partial effective charges. ! if (rec_code>2) done_irr, comp_irr ! info on calculated irreps - overrides initialization in phq_setup. ! The xml file is in the ! directory _phprefix.phsave. The xml file contains ! where_rec a string with information of the point where the calculation ! stopped ! rec_code_read where_rec status description ! ! -1000 Nothing has been read. There is no recover file. ! -40 phq_setup Only the displacements u have been read from file ! -30 phq_init u and dyn(0) read from file ! -25 not active yet. Restart in solve_e_fpol ! -20 solve_e all previous. Stopped within solve_e. There ! should be a recover file. ! -10 solve_e2 epsilon and zstareu are available if requested. ! Stopped within solve_e2. There should be a ! recover file. ! 2 phescf all previous, raman tenson and elop tensor are ! available if required. ! 10 solve_linter all previous. Stopped within solve linter. ! There should be a recover file. ! 20 phqscf all previous dyn_rec(irr) and zstarue0(irr) are ! available. ! 30 dynmatrix all previous, dyn and zstarue are available. ! ! The logic of the phonon code recover is the following: ! The recover variable is read from input and never changed. If it is ! false it disables completely the recover. ! The control of the code is given by the arrays: ! comp_iq, done_iq : for each q point if it has to be calculated or ! if it is already available. These are calculated ! only once by check_initial_status or read from file ! by the same routine. ! comp_irr, done_irr : for each irreducible representation if it has ! to be calculated or if it is already calculated. ! The latter variables are valid only for the current ! q and are calculated in phq_setup and modified here ! if something is on the file. ! epsil, done_epsil, zeu, done_zeu, zue, done_zue, lraman, done_lraman, ! elop, done_elop ... control the electric field calculations. These are ! set by prepare_q, or read from file by phq_setup. ! ! The position where the code stopped is in the variable rec_code_read ! defined above. This variable allows to exit from a routine if the quantity ! calculated by this routine is already saved on file. ! It is the responsibility of the routine (not of the calling code) ! to known if it has to make the calculation or just exit because the ! value of rec_code_read is too high. ! ! if rec_code_read = (-25), -20, -10, 10 ! It is expected that an unformatted recover file exists. ! The following data are in the ! unformatted file and are read by ! routines solve_e (-20), solve_e2 (-10), solve_linter (10): ! iter, dr2, convt ! info on status of linear-response calculation for a given irrep. ! dvscfin ! self-consistent potential for current iteration and irrep ! if (okpaw) dbecsum ! the change of the D coefficients calculated so far. ! if (okvan) int1, int2, int3 ! arrays used with US potentials : int1 and int2 calculated in dvanqq, ! int3 calculatec in newdq (depends upon self-consistency) ! ! rec_code_read is valid only for the first q. For the following q ! it is reset to -1000 in clean_pw_ph. So the recover file allows to ! restart only the current q. However information on other q could ! be available in the directory phsave, so this routine reads the ! appropriate files and reset comp_irr and done_irr if appropriate. ! ! USE kinds, ONLY : DP USE io_global, ONLY : stdout USE ph_restart, ONLY : ph_readfile USE control_ph, ONLY : epsil, rec_code_read, all_done, where_rec,& zeu, done_epsil, done_zeu, ext_recover, recover, & lgamma, zue, trans, current_iq, low_directory_check USE wvfct, ONLY : nbnd USE qpoint, ONLY : nksq USE el_phon, ONLY : el_ph_mat, el_ph_mat_rec, done_elph, elph USE efield_mod, ONLY : zstarue0, zstarue0_rec USE partial, ONLY : comp_irr, done_irr USE modes, ONLY : nirr, npert USE ramanm, ONLY : lraman, elop, done_lraman, done_elop USE freq_ph, ONLY : fpol, done_fpol, done_iu, nfs USE grid_irr_iq, ONLY : comp_irr_iq USE dynmat, ONLY : dyn, dyn_rec ! implicit none ! integer :: irr, ierr, ierr1, iu, npe, imode0 ! counter on representations ! error code logical :: exst character(len=256) :: filename ierr=0 IF (recover) THEN IF (lgamma) CALL ph_readfile('tensors', 0, 0, ierr1) IF (fpol.and.lgamma) THEN done_fpol=.TRUE. DO iu=1,nfs CALL ph_readfile('polarization', 0, iu, ierr1) done_fpol=done_fpol.AND.done_iu(iu) END DO ENDIF dyn = (0.0_DP, 0.0_DP ) done_irr=.FALSE. imode0=0 IF (elph) THEN el_ph_mat=(0.0_DP, 0.0_DP) done_elph=.FALSE. ENDIF DO irr=0, nirr IF (comp_irr_iq(irr,current_iq).OR..NOT.low_directory_check) THEN IF (trans.OR.elph) THEN CALL ph_readfile('data_dyn', current_iq, irr, ierr1) IF (ierr1 == 0) THEN dyn = dyn + dyn_rec IF (zue.and.irr>0) zstarue0 = zstarue0 + zstarue0_rec ENDIF END IF IF ( elph .and. irr > 0 ) THEN npe = npert(irr) ALLOCATE(el_ph_mat_rec(nbnd,nbnd,nksq,npe)) CALL ph_readfile('el_phon', current_iq, irr, ierr1) IF (ierr1 == 0) THEN el_ph_mat(:,:,:,imode0+1:imode0+npe) = & el_ph_mat(:,:,:,imode0+1:imode0+npe) + el_ph_mat_rec(:,:,:,:) ENDIF DEALLOCATE(el_ph_mat_rec) imode0=imode0 + npe END IF ENDIF ENDDO IF (rec_code_read==-40) THEN WRITE( stdout, '(/,4x," Modes are read from file ")') ELSEIF (rec_code_read==-25) THEN WRITE( stdout, '(/,4x," Restart in Polarization calculation")') ELSEIF (rec_code_read==-20) THEN WRITE( stdout, '(/,4x," Restart in Electric Field calculation")') ELSEIF (rec_code_read==-10) then WRITE( stdout, '(/,4x," Restart in Raman calculation")') ELSEIF (rec_code_read==2) THEN WRITE( stdout, '(/,4x," Restart after Electric Field calculation")') ELSEIF (rec_code_read==10.OR.rec_code_read==20) then WRITE( stdout, '(/,4x," Restart in Phonon calculation")') ELSEIF (rec_code_read==30) then WRITE( stdout, '(/,4x," Restart after Phonon calculation")') ELSE call errore ('phq_recover', 'wrong restart data file', -1) ierr=1 ENDIF ENDIF ! ext_recover = ext_recover .AND. ierr==0 ! ! The case in which everything has been already calculated and we just ! recollect all the results must be treated in a special way (it does ! not require any initialization). ! We check here if everything has been done ! all_done=.true. DO irr = 0, nirr IF ( comp_irr(irr) .AND. .NOT.done_irr(irr) ) all_done=.false. ENDDO IF (rec_code_read < 2) THEN IF (epsil.AND..NOT.done_epsil) all_done=.FALSE. IF (zeu.AND..NOT.done_zeu) all_done=.FALSE. IF (lraman.AND..NOT.done_lraman) all_done=.FALSE. IF (elop.AND..NOT.done_elop) all_done=.FALSE. IF (fpol.AND..NOT.done_fpol) all_done=.FALSE. END IF RETURN END SUBROUTINE phq_recover PHonon/PH/adddvepsi_us.f900000644000175000017500000001062312341332530013636 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE adddvepsi_us(becp1,becp2,ipol,kpoint,dvpsi) ! This subdoutine adds to dvpsi the terms which depend on the augmentation ! charge. It assumes that the variable dpqq, has been set and it is in ! the crystal basis. ! It calculates the last two terms of Eq.10 in JCP 21, 9934 (2004). ! P^+_c is applied in solve_e. ! USE kinds, only : DP USE spin_orb, ONLY : lspinorb USE uspp, ONLY : nkb, vkb, qq, qq_so USE wvfct, ONLY : npwx, npw, nbnd USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, npol USE uspp_param, only: nh USE phus, ONLY : dpqq, dpqq_so USE becmod, ONLY : bec_type USE control_ph, ONLY: nbnd_occ USE control_flags, ONLY : gamma_only implicit none integer, intent(in) :: ipol, kpoint TYPE(bec_type), intent(in) :: becp1 TYPE(bec_type), intent(in) :: becp2 COMPLEX(KIND=DP), INTENT(INOUT) :: dvpsi(npwx*npol,nbnd) complex(DP), allocatable :: ps(:), ps_nc(:,:) REAL(KIND=DP), ALLOCATABLE :: ps_r(:) integer:: ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, is, js, ijs IF (noncolin) THEN allocate (ps_nc(nbnd,npol)) ELSEIF (gamma_only) THEN ALLOCATE (ps_r(nbnd)) ELSE allocate (ps(nbnd)) END IF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp(na).eq.nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih IF (noncolin) THEN ps_nc = (0.d0,0.d0) ELSEIF (gamma_only) THEN ps_r = 0.0_DP ELSE ps = (0.d0,0.d0) END IF do jh = 1, nh (nt) jkb = ijkb0 + jh do ibnd=1, nbnd_occ(kpoint) IF (noncolin) THEN IF (lspinorb) THEN ijs=0 do is=1,npol do js=1,npol ijs=ijs+1 ps_nc(ibnd,is)=ps_nc(ibnd,is) + & qq_so(ih,jh,ijs,nt)* & (0.d0,1.d0)*becp2%nc(jkb,js,ibnd) & + becp1%nc(jkb,js,ibnd)* & dpqq_so(ih,jh,ijs,ipol,nt) enddo enddo ELSE DO is=1,npol ps_nc(ibnd,is)=ps_nc(ibnd,is)+ & qq(ih,jh,nt)*becp2%nc(jkb,is,ibnd)*(0.d0,1.d0) & + dpqq(ih,jh,ipol,nt)* & becp1%nc(jkb,is,ibnd) END DO END IF ELSEIF (gamma_only) THEN ps_r(ibnd) = ps_r(ibnd)+qq(ih,jh,nt)*becp2& &%r(jkb,ibnd) + dpqq(ih,jh,ipol,nt)*& & becp1%r(jkb,ibnd) ELSE ps(ibnd) = ps(ibnd)+qq(ih,jh,nt)*becp2%k(jkb,ibnd) & *(0.d0,1.d0) + & dpqq(ih,jh,ipol,nt)* becp1%k(jkb,ibnd) END IF enddo enddo do ibnd = 1, nbnd_occ (kpoint) IF (noncolin) THEN CALL zaxpy(npw,ps_nc(ibnd,1),vkb(1,ikb),1, & dvpsi(1,ibnd),1) CALL zaxpy(npw,ps_nc(ibnd,2),vkb(1,ikb),1, & dvpsi(1+npwx,ibnd),1) ELSEIF (gamma_only) THEN CALL zaxpy(npw,CMPLX(ps_r(ibnd),0.0_DP,KIND=DP)& &,vkb(1,ikb),1,dvpsi(1,ibnd),1) ELSE CALL zaxpy(npw,ps(ibnd),vkb(1,ikb),1,dvpsi(1,ibnd),1) END IF enddo enddo ijkb0=ijkb0+nh(nt) endif enddo enddo if (jkb.ne.nkb) call errore ('adddvepsi_us', 'unexpected error', 1) IF (noncolin) THEN deallocate(ps_nc) ELSEIF (gamma_only) THEN DEALLOCATE(ps_r) ELSE deallocate(ps) END IF RETURN END SUBROUTINE adddvepsi_us PHonon/PH/write_ramtns.f900000644000175000017500000000236512341332530013706 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_ramtns (iudyn, ramtns) !----------------------------------------------------------------------- USE kinds, ONLY : DP USE constants, ONLY : fpi, BOHR_RADIUS_ANGS USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE control_ph, ONLY : xmldyn ! implicit none integer, intent(in) :: iudyn ! unit real(DP), intent(in) :: ramtns(3, 3, 3, nat) ! raman tensor ! local variables integer :: na, ic, jc, kc ! counters real (DP), parameter :: convfact = BOHR_RADIUS_ANGS**2 ! conversion factor from au^2 to A^2 ! ! write raman tensor (D chi/d tau in A^2) to iudyn ! IF (xmldyn) RETURN write(iudyn,'(/5x,"Raman tensor (A^2)",/)') do na = 1, nat do kc = 1, 3 write (iudyn,'(5x,"atom # ",i4," pol.",i3)') na, kc write (iudyn, '(3e24.12)') ( (ramtns(ic, jc, kc, na) * & omega/fpi*convfact, ic = 1, 3), jc = 1, 3) enddo enddo return end subroutine write_ramtns PHonon/PH/check_initial_status.f900000644000175000017500000004634212341332530015364 0ustar mbamba! ! Copyright (C) 2012-2013 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE check_initial_status(auxdyn) !----------------------------------------------------------------------- ! ! This routine checks the initial status of the phonon run and sets ! the variables that control the run, dealing with the image ! and GRID parallelization features of the phonon code. ! ! The size of the grid is determined by the following variables: ! nqs : the number of q points ! x_q : the coordinates of the q points ! ! nfs : the number of imaginary frequencies ! fiu : which frequencies ! ! The flags that control which tensors to calculate ! ! In a recover calculation the q grid variables are already known, ! read from file in phq_readin. In a calculation starting from ! scratch this routine sets them. The frequencies variables and the ! tensors flags are read from input. ! The amount of work to do for each representation of each q ! point depends on the size of the representation and the ! order of the small group of q. In a recover calculation ! these information are on file, when recover=.false. this ! routine writes the modes and their degeneration on files ! and calculates the order of the small group of q. The following ! variables are set ! ! irr_iq : for each q point how many irreducible representations ! npert_irr_iq : how many perturbation per representation and per q ! nsymq_iq : the order of the small group of q for each q ! ! The following variables are set by this routine on the basis of ! start_irr, last_irr, start_iq, last_iq, OR of modenum, OR of ifat and ! atomo: ! ! comp_iq : =.TRUE. if the q point is calculated in this run ! comp_irr_iq : =.TRUE. if the representation is calculated in this run ! comp_iu : =.TRUE. if this frequency is calculated in this run ! NB: start_iu, last_iu is not yet programmed ! ! After knowing this info the routine divides the total work among ! the images (when nimage > 1) INDEPENDENTLY of what has been already ! calculated and is available on file. ! ! Then, when recover=.true., the routine looks on files for pieces ! already calculated and sets the array ! ! done_irr_iq : =.TRUE. if the representation has been already calculated ! done_iq : =.TRUE. if the q point has been already calculated ! done_iu : =.TRUE. if already calculated ! done_bands_iq : .TRUE. if the bands for the q point are on file. ! ! If recover=.false. all these array are initialized to .false. ! ! Finally this routine creates a file fildyn0 and writes the q mesh, if ! this file is not present in the current directory, or if recover=.false.. ! It also creates a directory for each q inside outdir/_ph# ! if this directory does not exist and lqdir=.true. ! USE io_global, ONLY : stdout USE control_flags, ONLY : modenum USE ions_base, ONLY : nat USE io_files, ONLY : tmp_dir USE lsda_mod, ONLY : nspin USE scf, ONLY : rho USE disp, ONLY : nqs, x_q, comp_iq, nq1, nq2, nq3, & done_iq, lgamma_iq USE qpoint, ONLY : xq USE output, ONLY : fildyn USE control_ph, ONLY : ldisp, recover, where_rec, rec_code, & start_q, last_q, current_iq, & tmp_dir_ph, lgamma, & ext_recover, ext_restart, tmp_dir_phq, lqdir, & start_irr, last_irr, newgrid, qplot, & done_zeu, done_start_zstar, done_epsil, & done_zue, with_ext_images, always_run USE save_ph, ONLY : tmp_dir_save USE units_ph, ONLY : iudyn USE ph_restart, ONLY : check_directory_phsave, check_available_bands,& allocate_grid_variables, ph_writefile USE freq_ph, ONLY : current_iu USE io_rho_xml, ONLY : write_rho USE mp_images, ONLY : nimage, intra_image_comm USE io_global, ONLY : ionode, ionode_id USE io_files, ONLY : prefix USE mp, ONLY : mp_bcast USE xml_io_base, ONLY : create_directory USE mp_global, ONLY : mp_global_end USE el_phon, ONLY : elph_mat ! USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der ! IMPLICIT NONE ! CHARACTER (LEN=256) :: auxdyn, filename CHARACTER (LEN=6), EXTERNAL :: int_to_char LOGICAL :: exst INTEGER :: iq, iq_start, ierr ! tmp_dir=tmp_dir_ph ! ! If this not a recover run, we generate the q mesh. Otherwise at this ! point the code has read the q mesh from the files contained in ! prefix.phsave ! IF (.NOT.recover) THEN ! ! recover file not found or not looked for ! current_iu=1 current_iq=1 IF (ldisp) THEN ! ! ... Calculate the q-points for the dispersion ! IF(elph_mat) then CALL q_points_wannier() ELSE IF (.NOT. qplot) CALL q_points() END IF ! ELSE ! nqs = 1 last_q = 1 ALLOCATE(x_q(3,1)) ALLOCATE(lgamma_iq(1)) x_q(:,1)=xq(:) lgamma_iq(1)=lgamma ! END IF ! ! Save the mesh of q and the control flags on file ! CALL ph_writefile('init',0,0,ierr) ! ! Initialize the representations and write them on file. ! CALL init_representations() ! IF ((start_irr==0).AND.(last_irr==0)) THEN where_rec='init_rep..' rec_code=-50 current_iq=1 current_iu=1 CALL ph_writefile('status_ph',current_iq,0,ierr) CALL clean_pw(.FALSE.) CALL close_files(.FALSE.) CALL mp_global_end() STOP ENDIF ENDIF IF (last_q<1.or.last_q>nqs) last_q=nqs IF (start_q<1.or.start_q>last_q) call errore('check_initial_status', & 'wrong start_q',1) ! ! now we allocate the variables needed to describe the grid ! CALL allocate_grid_variables() ! ! This routine assumes that the modes are on file, either written by ! init_representation or written by a previous run. It takes care ! of dealing with start_irr, last_irr flags and ifat or modenum ! restricted computation, moreover it sets the size of each ! representation and the size of the small group of q for each point. ! CALL initialize_grid_variables() ! ! If there are more than one image, divide the work among the images ! IF (nimage > 1 .AND. .NOT. with_ext_images) CALL image_q_irr() ! IF (recover) THEN ! ! ... Checking the status of the calculation ! ! sets which q point and representations have been already calculated ! CALL check_directory_phsave() ! ! If a recover or a restart file exists the first q point is the current one. ! IF ((.NOT.lgamma_iq(current_iq).OR. newgrid).AND.lqdir) THEN tmp_dir_phq= TRIM (tmp_dir_ph) //TRIM(prefix)//& & '.q_' // TRIM(int_to_char(current_iq))//'/' tmp_dir=tmp_dir_phq CALL check_restart_recover(ext_recover, ext_restart) tmp_dir=tmp_dir_ph ELSE CALL check_restart_recover(ext_recover, ext_restart) ENDIF IF (.NOT.ext_recover.AND..NOT.ext_restart) THEN current_iq=start_q ELSE ! ! Check that the representations from start_q to current_iq have been done ! DO iq=start_q, current_iq-1 IF (comp_iq(iq) .AND. .NOT.done_iq(iq)) & CALL errore('check_initial_status',& & 'recover file found, change in start_q not allowed',1) comp_iq(iq)=.FALSE. ENDDO ENDIF iq_start=current_iq ! ! check which bands are available and set the array done_bands ! CALL check_available_bands() ! ! write the information on output IF (iq_start<=last_q.AND.iq_start>0) THEN WRITE(stdout, & '(5x,i4," /",i4," q-points for this run, from", i3,& & " to", i3,":")') last_q-iq_start+1, nqs, iq_start, last_q WRITE(stdout, '(5x," N xq(1) xq(2) xq(3) " )') DO iq = 1, nqs WRITE(stdout, '(5x,i3, 3f14.9,l6)') iq, x_q(1,iq), x_q(2,iq), & x_q(3,iq) END DO WRITE(stdout, *) ELSEIF (iq_start>last_q) THEN WRITE(stdout, & '(5x,"Starting q",i4," larger than total number of q points", i4, & & " or of last q ", i3)') iq_start, nqs, last_q ELSEIF (iq_start<0) THEN CALL errore('check_initial_status','wrong iq_start',1) ENDIF ELSE done_zeu=.FALSE. done_start_zstar=.FALSE. done_epsil=.FALSE. done_zue=.FALSE. ENDIF ! ! Create a new directory where the ph variables are saved and copy ! the charge density there. !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT -test always write rho on file IF (acfdt_num_der) THEN CALL write_rho( rho, nspin ) ELSE IF ((ldisp.OR..NOT.lgamma.OR.modenum/=0).AND.(.NOT.lqdir)) & CALL write_rho( rho, nspin ) ENDIF ELSE ! this is the standard treatment IF ( ( ( ldisp.OR..NOT.lgamma .OR. modenum/=0 ) .AND. (.NOT.lqdir) ) & .OR. newgrid .OR. always_run ) CALL write_rho( rho, nspin ) ENDIF !!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!! ! ! Write the file fildyn0 with the mesh of q points. This file is used ! by postprocessing programs such as q2r.x and we write it again if ! it is not found in the running directory. ! filename=TRIM(fildyn)//'0' IF (ionode) THEN INQUIRE (FILE = TRIM(filename), EXIST = exst) ierr=0 IF ((.NOT. exst .OR. .NOT. recover).AND.ldisp) THEN iudyn=26 OPEN (unit=iudyn, file=TRIM(filename), status='unknown', iostat=ierr) IF ( ierr == 0 ) THEN WRITE (iudyn, '(3i4)' ) nq1, nq2, nq3 WRITE (iudyn, '( i4)' ) nqs DO iq = 1, nqs WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq) END DO CLOSE (unit=iudyn) ENDIF ENDIF END IF CALL mp_bcast(ierr, ionode_id, intra_image_comm) CALL errore ('check_initial_status','cannot open file ' // TRIM(filename),& abs(ierr)) ! ! The following commands deal with the flag lqdir=.true. In this case ! each q point works on a different directory. We create the directories ! if they do not exist and copy the self consistent charge density ! there. ! DO iq = 1,nqs IF (.NOT.comp_iq(iq)) CYCLE lgamma = lgamma_iq(iq) ! ! ... each q /= gamma works on a different directory. We create them ! here and copy the charge density inside ! IF ((.NOT.lgamma.OR. newgrid).AND.lqdir) THEN tmp_dir_phq= TRIM (tmp_dir_ph) //TRIM(prefix)//& & '.q_' // TRIM(int_to_char(iq))//'/' filename=TRIM(tmp_dir_phq)//TRIM(prefix)//'.save/charge-density.dat' IF (ionode) inquire (file =TRIM(filename), exist = exst) ! CALL mp_bcast( exst, ionode_id, intra_image_comm ) ! IF (.NOT. exst) THEN CALL create_directory( tmp_dir_phq ) tmp_dir=tmp_dir_phq CALL write_rho( rho, nspin ) tmp_dir=tmp_dir_save ENDIF ENDIF ENDDO ! auxdyn = fildyn RETURN END SUBROUTINE check_initial_status SUBROUTINE image_q_irr() ! ! This routine is an example of the load balancing among images. ! It decides which image makes which q and which irreducible representation ! The algorithm at the moment is straightforward. Possibly better ! methods could be found. ! It receives as input: ! nsym : the dimension of the point group ! nsymq_iq : the dimension of the small group of q for each q ! irr_iq : the number of irreps for each q ! npert_irr_iq : for each q and each irrep its dimension ! It provides as output the two arrays ! comp_iq : if this q has to be calculated by the present image ! comp_irr_iq : for each q the array to be copied into comp_irr USE ions_base, ONLY : nat USE disp, ONLY : comp_iq, nqs, nq1, nq2, nq3 USE grid_irr_iq, ONLY : irr_iq, npert_irr_iq, comp_irr_iq, nsymq_iq USE control_ph, ONLY : start_q, last_q USE io_global, ONLY : stdout USE mp_images, ONLY : nimage, my_image_id USE symm_base, ONLY : nsym IMPLICIT NONE INTEGER :: total_work, & ! total amount of work to do total_nrapp, & ! total number of representations work_per_image ! approximate minimum work per image INTEGER, ALLOCATABLE :: image_iq(:,:), work(:) INTEGER :: iq, irr, image, work_so_far, actual_diff, diff_for_next CHARACTER(LEN=256) :: string CHARACTER(LEN=6), EXTERNAL :: int_to_char ALLOCATE (image_iq(0:3*nat,nqs)) ALLOCATE (work(0:nimage-1)) total_work=0 total_nrapp=0 DO iq = start_q, last_q DO irr = 1, irr_iq(iq) IF (comp_irr_iq(irr,iq)) THEN total_work = total_work + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq) IF (irr==1) total_work = total_work + nsym / nsymq_iq(iq) total_nrapp = total_nrapp + 1 ENDIF END DO END DO IF (nimage > total_nrapp) & CALL errore('image_q_irr','some images have no rapp', 1) work_per_image = total_work / nimage ! ! If nimage=total_nrapp we put one representation per image ! No load balancing is possible. Otherwise we try to minimize the number of ! different q per image doing all representations of a given q until ! the work becomes too large. ! The initialization is done by the image with the first representation of ! each q point. ! image=0 work=0 work_so_far=0 DO iq = start_q, last_q DO irr = 1, irr_iq(iq) IF (comp_irr_iq(irr,iq)) THEN image_iq(irr,iq) = image work(image)=work(image) + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq) work_so_far=work_so_far + npert_irr_iq(irr, iq) * nsym / nsymq_iq(iq) IF (irr==1) THEN image_iq(0,iq)=image work(image)=work(image) + nsym / nsymq_iq(iq) work_so_far=work_so_far + nsym / nsymq_iq(iq) ENDIF ! ! The logic is the following. We know how much work the current image ! has already accumulated and we calculate how far it is from the target. ! Note that actual_diff is a positive number in the usual case in which ! we are below the target. Then we calculate the work that the current ! image would do if we would give it the next representation. If the work is ! still below the target, diff_for_next is negative and we give the ! representation to the current image. If the work is above the target, ! we give it to the current image only if its distance from the target ! is less than actual_diff. ! actual_diff=-work(image)+work_per_image IF (irractual_diff).AND. & (image < nimage-1)) THEN work_per_image= (total_work-work_so_far) / (nimage-image-1) image=image+1 ENDIF ENDIF ENDDO ENDDO ! ! Here we actually distribute the work. This image makes only ! the representations calculated before. ! DO iq = start_q, last_q DO irr = 0, irr_iq(iq) IF (image_iq(irr,iq)/=my_image_id ) THEN comp_irr_iq(irr,iq)=.FALSE. ENDIF ENDDO ENDDO comp_iq = .FALSE. DO iq = start_q, last_q DO irr = 0, irr_iq(iq) IF (comp_irr_iq(irr,iq).AND..NOT.comp_iq(iq)) THEN comp_iq(iq)=.TRUE. ENDIF ENDDO ENDDO WRITE(stdout, & '(/,5x," Image parallelization. There are", i3,& & " images", " and ", i5, " representations")') nimage, & total_nrapp WRITE(stdout, & '(5x," The estimated total work is ", i5,& & " self-consistent (scf) runs")') total_work WRITE(stdout, '(5x," I am image number ",i5," and my work is about",i5, & & " scf runs. I calculate: ")') & my_image_id, work(my_image_id) DO iq = 1, nqs IF (comp_iq(iq)) THEN WRITE(stdout, '(5x," q point number ", i5, ", representations:")') iq string=' ' DO irr=0, irr_iq(iq) IF (comp_irr_iq(irr, iq)) & string=TRIM(string) // " " // TRIM(int_to_char(irr)) ENDDO WRITE(stdout,'(6x,A)') TRIM(string) ENDIF ENDDO DEALLOCATE(image_iq) DEALLOCATE(work) RETURN END SUBROUTINE image_q_irr SUBROUTINE collect_grid_files() ! ! This subroutine collects all the xml files contained in different ! directories and created by the diffent images in the phsave directory ! of the image 0 ! USE io_files, ONLY : tmp_dir, xmlpun_base, prefix USE control_ph, ONLY : tmp_dir_ph USE save_ph, ONLY : tmp_dir_save USE disp, ONLY : nqs USE grid_irr_iq, ONLY : comp_irr_iq, irr_iq USE el_phon, ONLY : elph USE wrappers, ONLY : f_copy USE mp, ONLY : mp_barrier USE mp_images, ONLY : my_image_id, nimage, intra_image_comm USE io_global, ONLY : stdout, ionode IMPLICIT NONE INTEGER :: iq, irr, ios LOGICAL :: exst CHARACTER(LEN=256) :: file_input, file_output CHARACTER(LEN=6), EXTERNAL :: int_to_char CALL mp_barrier(intra_image_comm) IF (nimage == 1) RETURN IF (my_image_id==0) RETURN DO iq=1,nqs DO irr=0, irr_iq(iq) IF (comp_irr_iq(irr,iq).and.ionode) THEN file_input=TRIM( tmp_dir_ph ) // & & TRIM( prefix ) // '.phsave/dynmat.' & & // TRIM(int_to_char(iq))& & // '.' // TRIM(int_to_char(irr)) // '.xml' file_output=TRIM( tmp_dir_save ) // '/_ph0/' & & // TRIM( prefix ) // '.phsave/dynmat.' & & // TRIM(int_to_char(iq)) & & // '.' // TRIM(int_to_char(irr)) // '.xml' INQUIRE (FILE = TRIM(file_input), EXIST = exst) IF (exst) ios = f_copy(file_input, file_output) IF ( elph .AND. irr>0 ) THEN file_input=TRIM( tmp_dir_ph ) // & & TRIM( prefix ) // '.phsave/elph.' & & // TRIM(int_to_char(iq))& & // '.' // TRIM(int_to_char(irr)) // '.xml' file_output=TRIM( tmp_dir_save ) // '/_ph0/' // & & TRIM( prefix ) // '.phsave/elph.' & & // TRIM(int_to_char(iq)) & & // '.' // TRIM(int_to_char(irr)) // '.xml' INQUIRE (FILE = TRIM(file_input), EXIST = exst) IF (exst) ios = f_copy(file_input, file_output) ENDIF ENDIF ENDDO ENDDO RETURN END SUBROUTINE collect_grid_files PHonon/PH/el_ph_collect.f900000644000175000017500000000666612341332530013774 0ustar mbamba! ! Copyright (C) 2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE el_ph_collect( nmodes, el_ph_mat, el_ph_mat_collect, nksqtot, nksq ) !---------------------------------------------------------------------------- ! ! ... This routine collects the electron-phonon matrix elements. ! USE io_global, only : stdout USE kinds, ONLY : DP USE mp_pools, ONLY : my_pool_id, npool, kunit, inter_pool_comm USE mp, ONLY : mp_sum USE ions_base, ONLY : nat USE wvfct, ONLY : nbnd ! IMPLICIT NONE ! INTEGER :: nksqtot, nksq, nmodes ! total number of k-points ! number of k-points per pool COMPLEX (DP) :: el_ph_mat(nbnd,nbnd,nksq,nmodes) COMPLEX (DP) :: el_ph_mat_collect(nbnd,nbnd,nksqtot,nmodes) ! electron-phonon matrix elements ! collected electron-phonon matrix elements ! #if defined (__MPI) ! INTEGER :: nbase, rest, nks1 ! el_ph_mat_collect=(0.0_DP, 0.0_DP) ! nks1 = ( nksqtot / npool ) ! rest = ( nksqtot - nks1 * npool ) ! IF ( ( my_pool_id + 1 ) <= rest ) nks1 = nks1 + 1 ! IF (nks1.ne.nksq) & call errore('el_ph_collect','problems with nks1',1) ! ! ... calculates nbase = the position in the list of the first point that ! ... belong to this npool - 1 ! nbase = nksq * my_pool_id ! IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest ! ! copy the original points in the correct position of the list ! el_ph_mat_collect(:,:,nbase+1:nbase+nksq,:) = el_ph_mat(:,:,1:nksq,:) ! CALL mp_sum( el_ph_mat_collect, inter_pool_comm ) ! #endif ! RETURN ! END SUBROUTINE el_ph_collect !---------------------------------------------------------------------------- SUBROUTINE el_ph_distribute( nmodes, el_ph_mat, el_ph_mat_collect, nksqtot, nksq ) !---------------------------------------------------------------------------- ! ! ... This routine distributes the electron-phonon matrix elements. ! USE io_global, only : stdout USE kinds, ONLY : DP USE mp_pools, ONLY : my_pool_id, npool, kunit, inter_pool_comm USE mp, ONLY : mp_sum USE ions_base, ONLY : nat USE wvfct, ONLY : nbnd ! IMPLICIT NONE ! INTEGER :: nksqtot, nksq, nmodes ! total number of k-points ! number of k-points per pool ! number of perturbation COMPLEX (DP) :: el_ph_mat(nbnd,nbnd,nksq,nmodes) COMPLEX (DP) :: el_ph_mat_collect(nbnd,nbnd,nksqtot,nmodes) ! electron-phonon matrix elements ! collected electron-phonon matrix elements ! #if defined (__MPI) ! INTEGER :: nbase, rest, nks1 ! el_ph_mat=(0.0_DP, 0.0_DP) ! nks1 = ( nksqtot / npool ) ! rest = ( nksqtot - nks1 * npool ) ! IF ( ( my_pool_id + 1 ) <= rest ) nks1 = nks1 + 1 ! IF (nks1.ne.nksq) & call errore('el_ph_distribute','problems with nks1',1) ! ! ... calculates nbase = the position in the list of the first point that ! ... belong to this npool - 1 ! nbase = nksq * my_pool_id ! IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest ! ! copy the original points in the correct position of the list ! el_ph_mat(:,:,1:nksq,:) = el_ph_mat_collect(:,:,nbase+1:nbase+nksq,:) ! #endif ! RETURN ! END SUBROUTINE el_ph_distribute PHonon/PH/find_irrep.f900000644000175000017500000000367412341332530013315 0ustar mbamba! ! Copyright (C) 2008-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE find_irrep() !--------------------------------------------------------------------- ! ! Computes the variables needed to pass to the pattern representation ! u the patterns ! nirr the number of irreducible representation ! npert the dimension of each irreducible representation ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE symm_base, ONLY : nsym USE control_ph, ONLY : lgamma_gamma USE modes, ONLY : u, npert, nirr USE qpoint, ONLY : xq USE control_flags, ONLY : modenum IMPLICIT NONE REAL(DP) :: w2(3*nat) IF (nsym > 1.AND..NOT.lgamma_gamma.AND.modenum==0) THEN CALL set_irr_new (xq, u, npert, nirr, w2) ELSE CALL set_irr_nosym_new (u, npert, nirr) ENDIF RETURN END SUBROUTINE find_irrep !----------------------------------------------------------------------- SUBROUTINE find_irrep_sym() !----------------------------------------------------------------------- ! ! Computes the variables needed to symmetrize in the pattern representation ! t the matrices of the small group of q on the pattern basis ! tmq the matrix of the symmetry which sends q -> -q + G ! ! USE kinds, ONLY : DP USE control_ph, ONLY : lgamma_gamma USE symm_base, ONLY : nsym USE modes, ONLY : npertx, npert, nirr, t, tmq IMPLICIT NONE INTEGER :: irr ! counters IF (lgamma_gamma) RETURN npertx = 0 DO irr = 1, nirr npertx = max (npertx, npert (irr) ) ENDDO CALL allocate_pert() CALL set_irr_sym_new (t, tmq, npertx ) RETURN END SUBROUTINE find_irrep_sym PHonon/PH/dvqpsi_us.f900000644000175000017500000001442612341332530013206 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvqpsi_us (ik, uact, addnlcc) !---------------------------------------------------------------------- ! ! This routine calculates dV_bare/dtau * psi for one perturbation ! with a given q. The displacements are described by a vector u. ! The result is stored in dvpsi. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! It implements Eq. B29 of PRB 64, 235118 (2001). The contribution ! of the local pseudopotential is calculated here, that of the nonlocal ! pseudopotential in dvqpsi_us_only. ! ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp USE cell_base, ONLY : tpiba USE fft_base, ONLY: dfftp, dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g, nl, & ngm USE gvecs, ONLY : ngms, doublegrid, nls USE lsda_mod, ONLY : lsda, isk USE noncollin_module, ONLY : npol use uspp_param,ONLY : upf USE wvfct, ONLY : nbnd, npw, npwx, igk USE wavefunctions_module, ONLY: evc USE nlcc_ph, ONLY : nlcc_any, drc USE eqv, ONLY : dvpsi, dmuxc, vlocq USE qpoint, ONLY : npwq, igkq, xq, eigqts, ikks implicit none ! ! The dummy variables ! integer :: ik ! input: the k point complex(DP) :: uact (3 * nat) ! input: the pattern of displacements logical :: addnlcc ! ! And the local variables ! integer :: na, mu, ikk, ig, nt, ibnd, ir, is, ip ! counter on atoms ! counter on modes ! the point k ! counter on G vectors ! the type of atom ! counter on bands ! counter on real mesh complex(DP) :: gtau, gu, fact, u1, u2, u3, gu0 complex(DP) , allocatable, target :: aux (:) complex(DP) , allocatable :: aux1 (:), aux2 (:) complex(DP) , pointer :: auxs (:) ! work space logical :: htg call start_clock ('dvqpsi_us') htg = dffts%have_task_groups dffts%have_task_groups=.FALSE. if (nlcc_any.and.addnlcc) then allocate (aux( dfftp%nnr)) if (doublegrid) then allocate (auxs(dffts%nnr)) else auxs => aux endif endif allocate (aux1(dffts%nnr)) allocate (aux2(dffts%nnr)) ! ! We start by computing the contribution of the local potential. ! The computation of the derivative of the local potential is done in ! reciprocal space while the product with the wavefunction is done in ! real space ! ikk = ikks(ik) dvpsi(:,:) = (0.d0, 0.d0) aux1(:) = (0.d0, 0.d0) do na = 1, nat fact = tpiba * (0.d0, -1.d0) * eigqts (na) mu = 3 * (na - 1) if (abs (uact (mu + 1) ) + abs (uact (mu + 2) ) + abs (uact (mu + & 3) ) .gt.1.0d-12) then nt = ityp (na) u1 = uact (mu + 1) u2 = uact (mu + 2) u3 = uact (mu + 3) gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3 do ig = 1, ngms gtau = eigts1 (mill(1,ig), na) * eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) * u3 aux1 (nls (ig) ) = aux1 (nls (ig) ) + vlocq (ig, nt) * gu * & fact * gtau enddo endif enddo ! ! add NLCC when present ! if (nlcc_any.and.addnlcc) then aux(:) = (0.d0, 0.d0) do na = 1,nat fact = tpiba*(0.d0,-1.d0)*eigqts(na) mu = 3*(na-1) if (abs(uact(mu+1))+abs(uact(mu+2)) & +abs(uact(mu+3)).gt.1.0d-12) then nt=ityp(na) u1 = uact(mu+1) u2 = uact(mu+2) u3 = uact(mu+3) gu0 = xq(1)*u1 +xq(2)*u2+xq(3)*u3 if (upf(nt)%nlcc) then do ig = 1,ngm gtau = eigts1(mill(1,ig),na)* & eigts2(mill(2,ig),na)* & eigts3(mill(3,ig),na) gu = gu0+g(1,ig)*u1+g(2,ig)*u2+g(3,ig)*u3 aux(nl(ig))=aux(nl(ig))+drc(ig,nt)*gu*fact*gtau enddo endif endif enddo CALL invfft ('Dense', aux, dfftp) if (.not.lsda) then do ir=1,dfftp%nnr aux(ir) = aux(ir) * dmuxc(ir,1,1) end do else is=isk(ikk) do ir=1,dfftp%nnr aux(ir) = aux(ir) * 0.5d0 * & (dmuxc(ir,is,1)+dmuxc(ir,is,2)) enddo endif CALL fwfft ('Dense', aux, dfftp) if (doublegrid) then auxs(:) = (0.d0, 0.d0) do ig=1,ngms auxs(nls(ig)) = aux(nl(ig)) enddo endif aux1(:) = aux1(:) + auxs(:) endif ! ! Now we compute dV_loc/dtau in real space ! CALL invfft ('Smooth', aux1, dffts) do ibnd = 1, nbnd do ip=1,npol aux2(:) = (0.d0, 0.d0) if (ip==1) then do ig = 1, npw aux2 (nls (igk (ig) ) ) = evc (ig, ibnd) enddo else do ig = 1, npw aux2 (nls (igk (ig) ) ) = evc (ig+npwx, ibnd) enddo end if ! ! This wavefunction is computed in real space ! CALL invfft ('Wave', aux2, dffts) do ir = 1, dffts%nnr aux2 (ir) = aux2 (ir) * aux1 (ir) enddo ! ! and finally dV_loc/dtau * psi is transformed in reciprocal space ! CALL fwfft ('Wave', aux2, dffts) if (ip==1) then do ig = 1, npwq dvpsi (ig, ibnd) = aux2 (nls (igkq (ig) ) ) enddo else do ig = 1, npwq dvpsi (ig+npwx, ibnd) = aux2 (nls (igkq (ig) ) ) enddo end if enddo enddo ! deallocate (aux2) deallocate (aux1) if (nlcc_any.and.addnlcc) then deallocate (aux) if (doublegrid) deallocate (auxs) endif ! ! We add the contribution of the nonlocal potential in the US form ! First a term similar to the KB case. ! Then a term due to the change of the D coefficients. ! call dvqpsi_us_only (ik, uact) dffts%have_task_groups=htg call stop_clock ('dvqpsi_us') return end subroutine dvqpsi_us PHonon/PH/ep_matrix_element_wannier.f900000644000175000017500000005771612341332530016426 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE ep_matrix_element_wannier() !----------------------------------------------------------------------- ! ! Electron-phonon calculation from data saved in fildvscf ! USE kinds, ONLY : DP USE cell_base, ONLY : celldm, omega, ibrav USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass USE gvecs, ONLY: doublegrid USE fft_base, ONLY : dfftp, dffts USE noncollin_module, ONLY : nspin_mag, noncolin USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq, nksq, ikks USE modes, ONLY : npert, nirr USE control_ph, ONLY : trans USE units_ph, ONLY : iudyn, lrdrho, iudvscf USE io_global, ONLY : stdout USE mp_pools, ONLY : me_pool, root_pool USE modes, ONLY : u USE klist, ONLY : xk USE wvfct, ONLY : npwx USE el_phon, ONLY: elph_mat, kpq, g_kpq, igqg, xk_gamma USE phus, ONLY : int3, int3_nc, int3_paw USE uspp, ONLY: okvan USE paw_variables, ONLY : okpaw USE uspp_param, ONLY : nhm USE lsda_mod, ONLY : nspin ! IMPLICIT NONE ! LOGICAL :: read_dvscf_cart, ascii_dvscf INTEGER :: irr, imode0, ipert, is, ik ! counter on the representations ! counter on the modes ! the change of Vscf due to perturbations COMPLEX(DP), POINTER :: dvscfin(:,:,:), dvscfins (:,:,:) CALL start_clock ('elphon') ascii_dvscf=.false. if(elph_mat) read_dvscf_cart=.true. if(read_dvscf_cart) then write(stdout,*) write(stdout,*) 'Reading dvscf in cartesian coordinates !' write(stdout,*) u=CMPLX(0.d0,0.d0) do irr=1,3*nat u(irr,irr)=CMPLX(1.d0,0.d0) enddo ! if(ascii_dvscf) then ! ALLOCATE (dvrot ( nrxx , nspin , 3*nat) ) ! fildvscf_asc=trim(tmp_dir)//trim(prefix)//"."//trim(fildvscf)//'1' ! open(unit=7899,file=fildvscf_asc,status='unknown') ! dvrot=CMPLX(0.0,0.0) ! do na=1,nat ! do ipol=1,3 ! irr=(na-1)*3+ipol ! do k = 1, dfftp%nr3 ! do j = 1, dfftp%nr2 ! do i = 1, dfftp%nr1 ! read(7899,*) n, rep,imp ! dvrot(n,1,irr)=CMPLX(rep,imp) ! enddo ! enddo ! enddo ! enddo ! enddo ! close(7899) ! endif endif ! ! read Delta Vscf and calculate electron-phonon coefficients ! imode0 = 0 DO irr = 1, nirr ALLOCATE (dvscfin (dfftp%nnr, nspin_mag , npert(irr)) ) IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, npert(irr), nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw (nhm, nhm, npert(irr), nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, npert(irr), nat, nspin)) ENDIF ! if(ascii_dvscf) then ! DO ipert = 1, npert(irr) ! dvscfin(1:dfftp%nnr,:,ipert)=dvrot(1:dfftp%nnr,:,imode0+ipert) ! enddo ! else DO ipert = 1, npert (irr) CALL davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, & imode0 + ipert, -1 ) END DO ! endif IF (doublegrid) THEN ALLOCATE (dvscfins (dffts%nnr, nspin_mag , npert(irr)) ) DO is = 1, nspin_mag DO ipert = 1, npert(irr) CALL cinterpolate (dvscfin(1,is,ipert),dvscfins(1,is,ipert),-1) ENDDO ENDDO ELSE dvscfins => dvscfin ENDIF CALL newdq (dvscfin, npert(irr)) CALL elphel_refolded (npert (irr), imode0, dvscfins) ! imode0 = imode0 + npert (irr) IF (doublegrid) DEALLOCATE (dvscfins) DEALLOCATE (dvscfin) IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF ENDDO ! ! now read the eigenvalues and eigenvectors of the dynamical matrix ! calculated in a previous run ! ! IF (.NOT.trans) CALL readmat (iudyn, ibrav, celldm, nat, ntyp, & ! ityp, omega, amass, tau, xq, w2, dyn) IF (.NOT.trans) CALL readmat_findq (iudyn, ibrav, celldm, nat, ntyp, & ityp, omega, amass, tau, xq, w2, dyn) ! deallocate(xk_gamma) deallocate(kpq,g_kpq,igqg) ! CALL stop_clock ('elphon') RETURN END SUBROUTINE ep_matrix_element_wannier !----------------------------------------------------------------------- SUBROUTINE elphsum_wannier(q_index) !----------------------------------------------------------------------- ! ! Sum over BZ of the electron-phonon matrix elements el_ph_mat ! Original routine written by Francesco Mauri ! Adapted to wannier functions by Matteo Calandra ! Dev. Comment: missing calc_sigma_yet !----------------------------------------------------------------------- USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, tau,amass,tau, ntyp => nsp, atm USE cell_base, ONLY : at, bg, ibrav, celldm USE symm_base, ONLY : s, sr, irt, nsym, time_reversal, invs, ftau, copy_sym, inverse_s USE klist, ONLY : xk, nelec USE wvfct, ONLY : nbnd, et USE el_phon USE mp_pools, ONLY : me_pool, root_pool, inter_pool_comm, npool USE mp_bands, ONLY : intra_bgrp_comm USE io_global, ONLY : stdout,ionode USE io_files, ONLY : prefix USE qpoint, ONLY : xq, nksq, ikks, ikqs USE dynmat, ONLY : dyn, w2 USE modes, ONLY : u, gi, gimq, irgq, irotmq USE control_ph, only : lgamma USE lsda_mod, only : isk,nspin, current_spin,lsda USE mp, ONLY: mp_sum ! IMPLICIT NONE ! INTEGER :: q_index ! ! logical :: minus_qloc,sym (48) integer :: nq, imq, isq(48) INTEGER :: ik, ikk, ikq, ibnd, jbnd, ipert, jpert, nu, mu, & ios, iuelphmat,i,j,nt,k INTEGER :: iu_sym,nmodes,nsymq INTEGER :: io_file_unit ! for star_q REAL(DP) :: rtauloc(3,48,nat) ! end of star_q definitions real(DP) :: sxq (3, 48) REAL(DP) xk_dummy(3) character(len=80) :: filelph CHARACTER(len=256) :: file_elphmat ! COMPLEX(DP) :: el_ph_sum (3*nat,3*nat), dyn_corr(3*nat,3*nat) INTEGER, EXTERNAL :: find_free_unit CHARACTER (LEN=6), EXTERNAL :: int_to_char nmodes=3*nat write(filelph,'(A5,f9.6,A1,f9.6,A1,f9.6)') 'elph.',xq(1),'.',xq(2),'.',xq(3) file_elphmat=trim(adjustl(prefix))//'_elph.mat.q_'// TRIM( int_to_char( q_index ) ) ! parallel case: only first node writes IF ( .not.ionode ) THEN iuelphmat = 0 ELSE ! ! First I dump information for the electron-phonon interaction ! ! iuelphmat = find_free_unit() OPEN (unit = iuelphmat, file = file_elphmat, status = 'unknown', err = & 111, iostat = ios, form='unformatted') 111 CALL errore ('elphsum_wannier', 'opening file'//file_elphmat, ABS (ios) ) REWIND (iuelphmat) xk_dummy(:)=xq(:) call cryst_to_cart(1,xk_dummy,at,-1) WRITE (iuelphmat) xk_dummy WRITE (iuelphmat) nelec WRITE (iuelphmat) elph_nbnd_min,elph_nbnd_max,nbnd WRITE (iuelphmat) nmodes, nksq, nat, ntyp WRITE (iuelphmat) ibrav,(celldm(j),j=1,6) WRITE(iuelphmat) (atm(j),j=1,ntyp),(amass(j),j=1,ntyp), & (ityp(j),j=1,nat),((tau(j,i),j=1,3),i=1,nat) WRITE (iuelphmat) (w2 (nu) , nu = 1, nmodes) WRITE (iuelphmat) ((u(ipert,jpert),ipert=1,nmodes),jpert=1,nmodes) WRITE (iuelphmat) ((dyn(ipert,jpert),ipert=1,3*nat),jpert=1,3*nat) do ik=1,nksq ikk=ikks(ik) ikq=ikqs(ik) xk_dummy(:)=xk(:,ikk) call cryst_to_cart(1,xk_dummy,at,-1) WRITE (iuelphmat) (xk_dummy(ipert),ipert=1,3) WRITE (iuelphmat) (et(ibnd,ikk),ibnd=elph_nbnd_min,elph_nbnd_max) do nu=1,nmodes WRITE (iuelphmat) & ((el_ph_mat (jbnd, ibnd, ik, nu),jbnd=elph_nbnd_min,elph_nbnd_max),& ibnd=elph_nbnd_min,elph_nbnd_max) enddo enddo ! ! Then I dump symmetry operations ! minus_qloc = .true. sym = .false. sym(1:nsym) = .true. call smallg_q (xq, 0, at, bg, nsym, s, ftau, sym, minus_qloc) nsymq = copy_sym(nsym, sym) ! recompute the inverses as the order of sym.ops. has changed CALL inverse_s ( ) ! part 2: this redoes most of the above, plus it computes irgq, gi, gimq CALL smallgq (xq, at, bg, s, nsym, irgq, nsymq, irotmq, & minus_qloc, gi, gimq) sym(1:nsym)=.true. call sgam_ph (at, bg, nsym, s, irt, tau, rtauloc, nat, sym) call star_q(xq, at, bg, nsym , s , invs , nq, sxq, & isq, imq, .FALSE. ) do j=1,3 write(iuelphmat) (at(i,j),i=1,3) enddo do j=1,3 write(iuelphmat) (bg(i,j),i=1,3) enddo write(iuelphmat) nsym,nq,imq do i=1,nsym write(iuelphmat) i,invs(i),isq(i) do j=1,3 do k=1,3 write(iuelphmat) k,j, s(k,j,i) enddo enddo do j=1,nat write(iuelphmat) j, irt(i,j) enddo do j=1,3 do k=1,nat write(iuelphmat) j,i, rtauloc(j,i,k) enddo enddo do j=1,3 write(iuelphmat) j, sxq(j,i) enddo enddo close(iuelphmat) endif ! ! RETURN END SUBROUTINE ELPHSUM_WANNIER ! !----------------------------------------------------------------------- SUBROUTINE elphel_refolded (npe, imode0, dvscfins) !----------------------------------------------------------------------- ! ! Calculation of the electron-phonon matrix elements el_ph_mat ! <\psi(k+q)|dV_{SCF}/du^q_{i a}|\psi(k)> ! Original routine written by Francesco Mauri ! USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE wavefunctions_module, ONLY: evc USE io_files, ONLY: iunigk, prefix, diropn USE klist, ONLY: xk USE lsda_mod, ONLY: lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE buffers, ONLY : get_buffer USE wvfct, ONLY: nbnd, npw, npwx, igk USE uspp, ONLY : vkb USE el_phon, ONLY : el_ph_mat, iunwfcwann, igqg, kpq, g_kpq, & xk_gamma, npwq_refolded, lrwfcr USE modes, ONLY : u USE units_ph, ONLY : iubar, lrbar USE eqv, ONLY : dvpsi!, evq USE qpoint, ONLY : igkq, npwq, nksq, ikks, ikqs USE control_ph, ONLY : trans, lgamma USE mp_bands, ONLY: intra_bgrp_comm USE mp_pools, ONLY: me_pool, root_pool USE mp, ONLY: mp_sum USE ions_base, ONLY : nat USE io_global, ONLY : stdout USE gvecs, ONLY : nls IMPLICIT NONE ! INTEGER :: npe, imode0 COMPLEX(DP) :: dvscfins (dffts%nnr, nspin_mag, npe) COMPLEX(DP), allocatable :: evq(:,:) ! LOCAL variables logical :: exst INTEGER :: nrec, ik, ikk, ikq, ikqg,ipert, mode, ibnd, jbnd, ir, ig, & ios COMPLEX(DP) , ALLOCATABLE :: aux1 (:,:), elphmat (:,:,:) COMPLEX(DP), EXTERNAL :: zdotc INTEGER, EXTERNAL :: find_free_unit ! allocate (evq(npol*npwx,nbnd)) ALLOCATE (aux1 (dffts%nnr, npol)) ALLOCATE (elphmat ( nbnd , nbnd , 3*nat)) ! iunwfcwann=find_free_unit() ! CALL diropn (iunwfcwann, 'wfc', lrwfc, exst, dvscf_dir) ! IF (.NOT.exst) THEN ! CALL errore ('elphel_refolded', 'file '//trim(prefix)//'.wfc not found in Rotated_DVSCF', 1) ! END IF ! ! Start the loops over the k-points ! IF (nksq.GT.1) REWIND (unit = iunigk) DO ik = 1, nksq IF (nksq.GT.1) THEN READ (iunigk, err = 100, iostat = ios) npw, igk 100 CALL errore ('elphel_refolded', 'reading igk', ABS (ios) ) ENDIF ! ! ik = counter of k-points with vector k ! ikk= index of k-point with vector k ! ikq= index of k-point with vector k+q ! k and k+q are alternated if q!=0, are the same if q=0 ! IF (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) ikqg = kpq(ik) IF (lsda) current_spin = isk (ikk) IF (.NOT.lgamma.AND.nksq.GT.1) THEN READ (iunigk, err = 200, iostat = ios) npwq, igkq 200 CALL errore ('elphel_refolded', 'reading igkq', ABS (ios) ) ENDIF ! CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! read unperturbed wavefuctions psi(k) and psi(k+q) ! evc=cmplx(0.d0,0.d0) ! Warning error in reading wfc, this could explain. ! We read here the wfc at the Gamma point, that is ! that saved by Wannier. ! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1) ! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1) ! IF (nksq.GT.1) THEN ! IF (lgamma) THEN ! CALL davcio (evc, lrwfc, iunwfcwann, ikk, - 1) ! ELSE ! CALL davcio (evc, lrwfc, iunwfcwann, ik, - 1) ! CALL davcio (evq, lrwfc, iunwfcwann, ikqg, - 1) ! ENDIF ! ENDIF ! call read_wfc_rspace_and_fwfft( evc , ik , lrwfcr , iunwfcwann , npw , igk ) call calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq,xk_gamma, evq, .true.) DO ipert = 1, npe nrec = (ipert - 1) * nksq + ik ! ! dvbare_q*psi_kpoint is read from file (if available) or recalculated ! IF (trans) THEN CALL get_buffer (dvpsi, lrbar, iubar, nrec) ELSE mode = imode0 + ipert ! TODO : .false. or .true. ??? CALL dvqpsi_us (ik, u (1, mode), .FALSE. ) ENDIF ! ! calculate dvscf_q*psi_k ! DO ibnd = 1, nbnd CALL cft_wave (evc(1, ibnd), aux1, +1) CALL apply_dpot(dffts%nnr, aux1, dvscfins(1,1,ipert), current_spin) CALL cft_wave (dvpsi(1, ibnd), aux1, -1) END DO CALL adddvscf (ipert, ik) ! ! calculate elphmat(j,i)= for this pertur ! DO ibnd =1, nbnd DO jbnd = 1, nbnd elphmat (jbnd, ibnd, ipert) = zdotc (npwq_refolded, evq (1, jbnd), 1, & dvpsi (1, ibnd), 1) IF (noncolin) & elphmat (jbnd, ibnd, ipert) = elphmat (jbnd, ibnd, ipert)+ & zdotc (npwq_refolded, evq(npwx+1,jbnd),1,dvpsi(npwx+1,ibnd), 1) ENDDO ENDDO ENDDO ! CALL mp_sum (elphmat, intra_bgrp_comm) ! ! save all e-ph matrix elements into el_ph_mat ! DO ipert = 1, npe DO jbnd = 1, nbnd DO ibnd = 1, nbnd el_ph_mat (ibnd, jbnd, ik, ipert + imode0) = elphmat (ibnd, jbnd, ipert) ENDDO ENDDO ENDDO ENDDO ! CLOSE( UNIT = iunwfcwann, STATUS = 'KEEP' ) ! DEALLOCATE (elphmat) DEALLOCATE (aux1) DEALLOCATE(evq) ! RETURN END SUBROUTINE elphel_refolded ! subroutine get_equivalent_kpq(xk,xq,kpq,g_kpq, igqg) !==================================================================! ! ! ! Set up the k+q shell for electron-phonon coupling ! ! ! ! This routine finds the G vectors such that ! ! k+q+G=k' with k and k' belonging to nksq ! ! for each k, the G vector is stored in g_kpq ! ! k'=kpq(ik) ! ! and finally igqg(ik) is the index that allows to find ! ! the g vector g_kpq in the list of all the G vectors ! ! ! ! Matteo Calandra ! !=================================================================== USE kinds, ONLY : DP USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg USE qpoint, ONLY : nksq, ikks USE gvect, ONLY: g, gg USE qpoint, ONLY : nksq USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum ! WARNING g_kpq mesh is an integer implicit none ! Variables that are private integer :: iqx,iqy,iqz,i,j,k,n,nn,iq,ik, ig integer :: kpq(nksq),g_kpq(3,nksq),igqg(nksq) integer, allocatable :: ig_check(:) real(kind=dp) :: gg_ real(kind=dp) :: xq(3), xk(3,*) real(kind=dp) :: xkpq(3),Gvec(3),xq_crys(3) real(kind=dp), allocatable :: xk_crys(:,:) ! ! nksq = number of k point per pool withour k+q ! ! ! The xk_point entering here must be the k and not ! the k+q ! xq_crys=xq call cryst_to_cart (1, xq_crys, at, -1) allocate(xk_crys(3,nksq)) do ik=1,nksq xk_crys(1:3,ik)=xk(1:3,ik) enddo call cryst_to_cart (nksq, xk_crys, at, -1) ! ! kpt_latt are the BZ vectors in crystalline coordinates ! xq is the q vector in crystalline coordinates ! do iq=1,nksq xkpq(:)=xk_crys(:,iq)+xq_crys(:) do i=1,nksq do iqx=-4,4 do iqy=-4,4 do iqz=-4,4 Gvec(1)=real(iqx,dp)+xkpq(1) Gvec(2)=real(iqy,dp)+xkpq(2) Gvec(3)=real(iqz,dp)+xkpq(3) if(dabs(xk_crys(1,i)-Gvec(1)).lt.1.d-6.and. & dabs(xk_crys(2,i)-Gvec(2)).lt.1.d-6.and. & dabs(xk_crys(3,i)-Gvec(3)).lt.1.d-6) then kpq(iq)=i g_kpq(1,iq)=-iqx g_kpq(2,iq)=-iqy g_kpq(3,iq)=-iqz goto 99 endif enddo enddo enddo enddo CALL errore ('get_equivalent_kpq', 'cannot find index k+q ', 2 ) stop 99 continue enddo ! ! here between all the g-vectors I find the index of that ! related to the translation in the Brillouin zone. ! Warning: if G does not belong to the processor igqg is zero. ! igqg=0 do ik=1,nksq Gvec(:) = REAL( g_kpq(:,ik),dp ) call cryst_to_cart (1, Gvec, bg, 1) gg_ = Gvec(1)*Gvec(1) + Gvec(2)*Gvec(2) + Gvec(3)*Gvec(3) igqg(ik)=0 ig=1 do while (gg(ig) <= gg_ + 1.d-6) if ( (abs(g(1,ig)-Gvec(1)) < 1.d-6) .and. & (abs(g(2,ig)-Gvec(2)) < 1.d-6) .and. & (abs(g(3,ig)-Gvec(3)) < 1.d-6) ) then igqg(ik) = ig endif ig= ig +1 end do end do allocate(ig_check(nksq)) ig_check=igqg CALL mp_sum( ig_check, intra_bgrp_comm ) do ik=1,nksq if(ig_check(ik).eq.0) & CALL errore('get_equivalent_kpq', & ' g_kpq vector is not in the list of Gs', 100*ik ) enddo deallocate(xk_crys) end subroutine get_equivalent_kpq subroutine calculate_and_apply_phase(ik, ikqg, igqg, npwq_refolded, g_kpq, xk_gamma, evq, lread) USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE fft_interfaces, ONLY : fwfft, invfft USE wvfct, ONLY: nbnd, npw, npwx, g2kin, ecutwfc, nbnd USE gvect, ONLY : ngm, g USE gvecs, ONLY : nls USE cell_base, ONLY : bg, tpiba2 USE qpoint, ONLY : nksq, npwq USE wavefunctions_module, ONLY : evc ! USE eqv, ONLY : evq USE noncollin_module, ONLY : npol USE el_phon, ONLY:iunwfcwann, lrwfcr IMPLICIT NONE LOGICAL :: lread INTEGER :: ik, ikqg, npwq_refolded INTEGER :: igqg(nksq) INTEGER :: g_kpq(3,nksq) REAL (DP) :: xk_gamma(3,nksq) complex(dp) :: evq(npwx*npol,nbnd) ! internal INTEGER :: npw_, m,i INTEGER, allocatable :: igk_(:), igkq_(:) REAL(DP) :: xkqg(3), g_(3), g_scra(3,ngm) COMPLEX (DP), allocatable :: psi_scratch(:) complex(DP), allocatable :: phase(:) allocate(igk_(npwx), igkq_(npwx)) allocate (psi_scratch ( dffts%nnr) ) allocate (phase(dffts%nnr)) call flush_unit (6) g_scra=g g_(:)=real( g_kpq(:,ik), dp ) call cryst_to_cart (1, g_, bg, 1) xkqg(:)=xk_gamma(:,ikqg)+g_(:) npw_=0 npwq_refolded=0 igk_=0 igkq_=0 call gk_sort (xk_gamma(1,ikqg), ngm, g_scra, ecutwfc / tpiba2, npw_, igk_, g2kin) if(lread) then call read_wfc_rspace_and_fwfft( evq , ikqg , lrwfcr , iunwfcwann , npw_ , igk_ ) endif call gk_sort (xkqg, ngm, g_scra, ecutwfc / tpiba2, npwq_refolded, igkq_, g2kin) phase(:) = CMPLX(0.d0,0.d0) if ( igqg(ik)>0) then phase( nls(igqg(ik)) ) = (1.d0,0.d0) endif CALL invfft ('Wave', phase, dffts) ! call cft3s (phase, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2) phase(:)=conjg(phase(:)) if(npwq_refolded.ne.npw_) call errore('calculate_and_apply_phase', 'Warning : npwq_refolded \= npw_',-1) do m=1,nbnd psi_scratch = (0.d0, 0.d0) psi_scratch(nls (igk_ (1:npw_) ) ) = evq (1:npw_, m) ! psi_scratch(nls (igk_ (1:npw) ) ) = evq (1:npw, m) CALL invfft ('Wave', psi_scratch, dffts) ! call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, +2) psi_scratch(1:dffts%nnr) = psi_scratch(1:dffts%nnr) * phase(1:dffts%nnr) ! call cft3s (psic, nr1s, nr2s, nr3s, nrx1s, nrx2s, nrx3s, -2) CALL fwfft ('Wave', psi_scratch, dffts) evq(1:npwq_refolded,m) = psi_scratch(nls (igkq_(1:npwq_refolded) ) ) enddo deallocate(psi_scratch) DEALLOCATE(phase) deallocate(igk_, igkq_) return end subroutine calculate_and_apply_phase !----------------------------------------------------------------------- SUBROUTINE readmat_findq (iudyn, ibrav, celldm, nat, ntyp, ityp, omega, & amass, tau, q, w2, dyn) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry IMPLICIT NONE ! Input INTEGER :: iudyn, ibrav, nat, ntyp, ityp (nat) REAL(DP) :: celldm (6), amass (ntyp), tau (3, nat), q (3), & omega ! output REAL(DP) :: w2 (3 * nat) COMPLEX(DP) :: dyn (3 * nat, 3 * nat) ! local (control variables) INTEGER :: ntyp_, nat_, ibrav_, ityp_ REAL(DP) :: celldm_ (6), amass_, tau_ (3), q_ (3) ! local REAL(DP) :: dynr (2, 3, nat, 3, nat), err_q(3) CHARACTER(len=80) :: line CHARACTER(len=3) :: atm INTEGER :: nt, na, nb, naa, nbb, nu, mu, i, j LOGICAL :: lfound ! ! REWIND (iudyn) READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, * ) ntyp_, nat_, ibrav_, celldm_ IF ( ntyp.NE.ntyp_ .OR. nat.NE.nat_ .OR.ibrav_.NE.ibrav .OR. & ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5) & CALL errore ('readmat', 'inconsistent data', 1) DO nt = 1, ntyp READ (iudyn, * ) i, atm, amass_ IF ( nt.NE.i .OR. ABS (amass_ - amu_ry*amass (nt) ) > 1.0d-5) & CALL errore ( 'readmat', 'inconsistent data', 1 + nt) ENDDO DO na = 1, nat READ (iudyn, * ) i, ityp_, tau_ IF (na.NE.i.OR.ityp_.NE.ityp (na) ) CALL errore ('readmat', & 'inconsistent data', 10 + na) ENDDO lfound=.false. do while(.not.lfound) READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (line (11:80), * ) (q_ (i), i = 1, 3) err_q(1:3)=dabs(q_(1:3)-q(1:3)) if(err_q(1).lt.1.d-7.and.err_q(2).lt.1.d-7.and.err_q(3).lt.1.d-7) lfound=.true. READ (iudyn, '(a)') line DO na = 1, nat DO nb = 1, nat READ (iudyn, * ) naa, nbb IF (na.NE.naa.OR.nb.NE.nbb) CALL errore ('readmat', 'error reading & &file', nb) READ (iudyn, * ) ( (dynr (1, i, na, j, nb), dynr (2, i, na, j, nb) & , j = 1, 3), i = 1, 3) ENDDO ENDDO if(lfound) then ! ! divide the dynamical matrix by the (input) masses (in amu) ! DO nb = 1, nat DO j = 1, 3 DO na = 1, nat DO i = 1, 3 dynr (1, i, na, j, nb) = dynr (1, i, na, j, nb) / SQRT (amass ( & ityp (na) ) * amass (ityp (nb) ) ) / amu_ry dynr (2, i, na, j, nb) = dynr (2, i, na, j, nb) / SQRT (amass ( & ityp (na) ) * amass (ityp (nb) ) ) / amu_ry ENDDO ENDDO ENDDO ENDDO ! ! solve the eigenvalue problem. ! NOTA BENE: eigenvectors are overwritten on dyn ! CALL cdiagh (3 * nat, dynr, 3 * nat, w2, dyn) ! ! divide by sqrt(mass) to get displacements ! DO nu = 1, 3 * nat DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 dyn (mu, nu) = dyn (mu, nu) / SQRT ( amu_ry * amass (ityp (na) ) ) ENDDO ENDDO ! ! endif enddo RETURN END SUBROUTINE readmat_findq PHonon/PH/rotate_pattern_add.f900000644000175000017500000001061412341332530015027 0ustar mbamba! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! This file provides the following routines: ! rotate_pattern_add transfrom a dynamical matrix from the cartesian ! basis to the pattern basis and adds it to a ! matrix given in input. ! ! dyn_pattern_to_cart Dynamical matrix from the pattern basis to the ! cartesian basis. ! ! compact_dyn Dynamical matrix from a 3,3,nat,nat format to a 3xnat, 3xnat ! format ! ! scompact_dyn The opposite of compact dyn. ! !---------------------------------------------------------------------- SUBROUTINE rotate_pattern_add(nat, u, dyn, dynwrk) ! This routine rotates the dynamical matrix dynwork written ! in cartesian basis to the basis of the patterns u and adds it to ! the dynamical matrix dyn that is supposed to be in the basis of the ! patterns. USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(IN) :: nat COMPLEX(DP), INTENT(IN) :: u(3*nat, 3*nat) COMPLEX(DP), INTENT(INOUT) :: dyn(3*nat, 3*nat) COMPLEX(DP), INTENT(IN) :: dynwrk(3*nat, 3*nat) COMPLEX(DP) :: work INTEGER :: nu_i, nu_j, na_icart, na_jcart DO nu_i = 1, 3 * nat DO nu_j = 1, 3 * nat work = (0.0d0, 0.0d0) DO na_jcart = 1, 3 * nat DO na_icart = 1, 3 * nat work = work + CONJG (u (na_icart, nu_i) ) * & dynwrk (na_icart, na_jcart) * & u (na_jcart, nu_j) ENDDO ENDDO dyn (nu_i, nu_j) = dyn (nu_i, nu_j) + work ENDDO ENDDO RETURN END SUBROUTINE rotate_pattern_add ! !---------------------------------------------------------------------- SUBROUTINE dyn_pattern_to_cart(nat, u, dyn, phi) ! This routine transforms the dynamical matrix dyn, written in the basis ! of the pattern, in the dynamical matrix phi, in the cartesian basis. USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(IN) :: nat COMPLEX(DP), INTENT(IN) :: u(3*nat, 3*nat) COMPLEX(DP), INTENT(IN) :: dyn(3*nat, 3*nat) COMPLEX(DP), INTENT(OUT) :: phi(3, 3, nat, nat) COMPLEX(DP) :: work INTEGER :: i, j, icart, jcart, na, nb, mu, nu DO i = 1, 3 * nat na = (i - 1) / 3 + 1 icart = i - 3 * (na - 1) DO j = 1, 3 * nat nb = (j - 1) / 3 + 1 jcart = j - 3 * (nb - 1) work = (0.d0, 0.d0) DO mu = 1, 3 * nat DO nu = 1, 3 * nat work = work + u (i, mu) * dyn (mu, nu) * CONJG(u (j, nu) ) ENDDO ENDDO phi (icart, jcart, na, nb) = work ENDDO ENDDO RETURN END SUBROUTINE dyn_pattern_to_cart ! !----------------------------------------------------------------------- SUBROUTINE compact_dyn(nat, dyn, phi) !----------------------------------------------------------------------- ! ! This routine writes the dynamical matrix from a 3,3,nat,nat array ! to a 3*nat,3*nat array. ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(IN) :: nat COMPLEX(DP), INTENT(IN) :: phi(3,3,nat,nat) COMPLEX(DP), INTENT(OUT) :: dyn(3*nat, 3*nat) INTEGER :: na, nb, icart, jcart, imode, jmode DO na = 1, nat DO icart = 1, 3 imode = 3 * ( na - 1 ) + icart DO nb = 1, nat DO jcart = 1, 3 jmode = 3 * ( nb - 1 ) + jcart dyn (imode, jmode) = phi (icart, jcart, na, nb) END DO END DO END DO END DO RETURN END SUBROUTINE compact_dyn !----------------------------------------------------------------------- SUBROUTINE scompact_dyn(nat, dyn, phi) !----------------------------------------------------------------------- ! ! This routine writes the dynamical matrix from a 3*nat,3*nat array ! to a 3,3,nat,nat array. ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER, INTENT(IN) :: nat COMPLEX(DP), INTENT(OUT) :: phi(3,3,nat,nat) COMPLEX(DP), INTENT(IN) :: dyn(3*nat, 3*nat) INTEGER :: na, nb, icart, jcart, imode, jmode DO na = 1, nat DO icart = 1, 3 imode = 3 * ( na - 1 ) + icart DO nb = 1, nat DO jcart = 1, 3 jmode = 3 * ( nb - 1 ) + jcart phi (icart, jcart, na, nb) = dyn (imode, jmode) END DO END DO END DO END DO RETURN END SUBROUTINE scompact_dyn PHonon/PH/write_epsilon_and_zeu.f900000644000175000017500000000275212341332530015560 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_epsilon_and_zeu (zstareu, epsilon, nat, iudyn) !----------------------------------------------------------------------- USE kinds, only : DP USE control_ph, ONLY : xmldyn USE io_global, ONLY : ionode implicit none ! input variables integer :: iudyn, nat ! unit number ! number of atom in the unit cell real(DP) :: zstareu (3, 3, nat), epsilon (3, 3) ! the effective charges ! the dielectric tensor ! local variables integer :: na, icar, jcar ! counter on atoms ! cartesian coordinate counters ! ! write dielectric tensor and Z(E,Us) effective charges on iudyn ! IF (.NOT.xmldyn.AND.ionode) THEN write (iudyn, '(/,5x,"Dielectric Tensor:",/)') write (iudyn, '(3f24.12)') ((epsilon(icar,jcar), jcar=1,3), icar=1,3) write (iudyn, '(/5x, "Effective Charges E-U: Z_{alpha}{s,beta}",/)') do na = 1, nat write (iudyn, '(5x,"atom # ",i4)') na write (iudyn, '(3f24.12)') ((zstareu(icar,jcar,na), jcar=1,3), icar=1,3) enddo ENDIF ! ! write dielectric tensor and Z(E,Us) effective charges on standard output ! CALL summarize_epsilon() CALL summarize_zeu() return end subroutine write_epsilon_and_zeu PHonon/PH/psyme.f900000644000175000017500000000301012341332530012311 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psyme (dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the charge density. ! USE kinds, ONLY : DP USE fft_base, ONLY : dfftp USE noncollin_module, ONLY : nspin_mag USE mp_bands, ONLY : me_bgrp USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin_mag, 3) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symmet ! ! ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, 3)) npp0 = 0 DO i = 1, me_bgrp npp0 = npp0 + dfftp%npp (i) ENDDO npp0 = npp0 * dfftp%nnp+1 DO iper = 1, 3 DO is = 1, nspin_mag CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL syme (ddvtosym) DO iper = 1, 3 DO is = 1, nspin_mag CALL zcopy (dfftp%npp (me_bgrp+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) #else CALL syme (dvtosym) #endif RETURN END SUBROUTINE psyme PHonon/PH/d2mxc.f900000644000175000017500000000406412341332530012203 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- function d2mxc (rho) !----------------------------------------------------------------------- ! ! second derivative of the xc potential with respect to the local density ! Perdew and Zunger parameterization of the Ceperley-Alder functional ! USE kinds, ONLY: DP implicit none ! real (DP) :: rho, d2mxc ! input: the charge density ( positive ) ! output: the second derivative of the xc potent real (DP) :: b1, b2, gc, a, b, c, d, pi, thofpi_3, fpioth_3, & thopi_3, tm1, tm2, tm3, tm4, tm5, tm6 ! parameters defining the functionals ! ! pi ! (3/4/pi)^0.333 ! (4*pi/3)^0.333 ! (3/pi)^0.333 ! 35.d0*b1, ! 76.d0*b1*b1 + 64.d0*b2 ! 35.d0*b1*b1*b1 + 234.d0*b1*b2 ! 140.d0*b2*b1*b1 + 176.d0*b2*b2 ! 175.d0*b1*b2*b2 ! 64.d0*b2*b2*b2 parameter (b1 = 1.0529d0, b2 = 0.3334d0, gc = - 0.1423d0, a = & 0.0311d0, b = - 0.0480d0, c = 0.0020d0, d = - 0.0116d0, pi = & 3.14159265358979d0, fpioth_3 = 1.61199195401647d0, thofpi_3 = & 0.620350490899400d0, thopi_3 = 0.98474502184270d0, tm1 = & 36.85150d0, tm2 = 105.59107916d0, tm3 = 122.996139546115d0, tm4 = & 71.30831794516d0, tm5 = 20.4812455967d0, tm6 = 2.371792877056d0) real (DP) :: rs, x, den rs = thofpi_3 * (1.d0 / rho) **0.3333333333333333d0 if (rs.ge.1.d0) then x = sqrt (rs) den = 1.d0 + x * b1 + b2 * x**2 d2mxc = - gc * (tm1 * x + tm2 * x**2 + tm3 * x**3 + tm4 * x**4 & + tm5 * x**5 + tm6 * x**6) / ( (rho**2) * (den**4) * 216.d0) else d2mxc = (9.d0 * a + (6.d0 * c + 8.d0 * d) * rs + 8.d0 * c * rs & * log (rs) ) / (rho**2) / 27.d0 endif rs = rs * fpioth_3 d2mxc = d2mxc + (2.d0 / 9.d0 * thopi_3 * rs**5) d2mxc = 2.d0 * d2mxc return end function d2mxc PHonon/PH/h_psiq.f900000644000175000017500000001523412341332530012452 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE h_psiq (lda, n, m, psi, hpsi, spsi) !----------------------------------------------------------------------- ! ! This routine computes the product of the Hamiltonian ! and of the S matrix with a m wavefunctions contained ! in psi. It first computes the bec matrix of these ! wavefunctions and then with the routines hus_1psi and ! s_psi computes for each band the required products ! ! Merged with lr_h_psiq June 2011. This function is now used both ! in ph.x and turbo_lanczos.x ! USE kinds, ONLY : DP USE wavefunctions_module, ONLY : psic, psic_nc USE becmod, ONLY : bec_type, becp, calbec USE noncollin_module, ONLY : noncolin, npol USE lsda_mod, ONLY : current_spin USE fft_base, ONLY : dffts USE fft_interfaces, ONLY: fwfft, invfft USE gvecs, ONLY: nls USE spin_orb, ONLY : domag USE scf, ONLY : vrs USE uspp, ONLY : vkb USE wvfct, ONLY : g2kin, npwx USE qpoint, ONLY: igkq USE control_flags, ONLY : gamma_only ! Needed only for TDDFPT IMPLICIT NONE INTEGER,INTENT(IN) :: lda, n, m ! input: the leading dimension of the array psi ! input: the real dimension of psi ! input: the number of psi to compute COMPLEX(DP), INTENT(INOUT) :: psi (lda*npol, m) COMPLEX(DP), INTENT(OUT) :: hpsi (lda*npol, m), spsi (lda*npol, m) ! input: the functions where to apply H and S ! output: H times psi ! output: S times psi (Us PP's only) ! ! Here the local variables ! COMPLEX(DP) :: sup, sdwn INTEGER :: ibnd ! counter on bands INTEGER :: j ! do loop index CALL start_clock ('h_psiq') IF (gamma_only) THEN CALL h_psiq_gamma() ELSE CALL h_psiq_k() ENDIF CALL stop_clock ('h_psiq') RETURN CONTAINS !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !k point part !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! SUBROUTINE h_psiq_k() IMPLICIT NONE CALL start_clock ('init') CALL calbec ( n, vkb, psi, becp, m) ! ! Here we apply the kinetic energy (k+G)^2 psi ! hpsi=(0.0_dp,0.0_dp) DO ibnd = 1, m DO j = 1, n hpsi (j, ibnd) = g2kin (j) * psi (j, ibnd) ENDDO ENDDO IF (noncolin) THEN DO ibnd = 1, m DO j = 1, n hpsi (j+lda, ibnd) = g2kin (j) * psi (j+lda, ibnd) ENDDO ENDDO ENDIF CALL stop_clock ('init') ! ! the local potential V_Loc psi. First the psi in real space ! DO ibnd = 1, m CALL start_clock ('firstfft') IF (noncolin) THEN psic_nc = (0.0_dp, 0.0_dp) DO j = 1, n psic_nc(nls(igkq(j)),1) = psi (j, ibnd) psic_nc(nls(igkq(j)),2) = psi (j+lda, ibnd) ENDDO CALL invfft ('Wave', psic_nc(:,1), dffts) CALL invfft ('Wave', psic_nc(:,2), dffts) ELSE psic(:) = (0.0_dp, 0.0_dp) DO j = 1, n psic (nls(igkq(j))) = psi (j, ibnd) ENDDO CALL invfft ('Wave', psic, dffts) ENDIF CALL stop_clock ('firstfft') ! ! and then the product with the potential vrs = (vltot+vr) on the smoo ! IF (noncolin) THEN IF (domag) THEN DO j=1, dffts%nnr sup = psic_nc(j,1) * (vrs(j,1)+vrs(j,4)) + & psic_nc(j,2) * (vrs(j,2)-(0.0_dp,1.0_dp)*vrs(j,3)) sdwn = psic_nc(j,2) * (vrs(j,1)-vrs(j,4)) + & psic_nc(j,1) * (vrs(j,2)+(0.0_dp,1.0_dp)*vrs(j,3)) psic_nc(j,1)=sup psic_nc(j,2)=sdwn ENDDO ELSE DO j=1, dffts%nnr psic_nc(j,1)=psic_nc(j,1) * vrs(j,1) psic_nc(j,2)=psic_nc(j,2) * vrs(j,1) ENDDO ENDIF ELSE DO j = 1, dffts%nnr psic (j) = psic (j) * vrs (j, current_spin) ENDDO ENDIF ! ! back to reciprocal space ! CALL start_clock ('secondfft') IF (noncolin) THEN CALL fwfft ('Wave', psic_nc(:,1), dffts) CALL fwfft ('Wave', psic_nc(:,2), dffts) ! ! addition to the total product ! DO j = 1, n hpsi (j, ibnd) = hpsi (j, ibnd) + psic_nc (nls(igkq(j)), 1) hpsi (j+lda, ibnd) = hpsi (j+lda, ibnd) + psic_nc (nls(igkq(j)), 2) ENDDO ELSE CALL fwfft ('Wave', psic, dffts) ! ! addition to the total product ! DO j = 1, n hpsi (j, ibnd) = hpsi (j, ibnd) + psic (nls(igkq(j))) ENDDO ENDIF CALL stop_clock ('secondfft') ENDDO ! ! Here the product with the non local potential V_NL psi ! CALL add_vuspsi (lda, n, m, hpsi) CALL s_psi (lda, n, m, psi, spsi) END SUBROUTINE h_psiq_k SUBROUTINE h_psiq_gamma() USE becmod, ONLY : becp, calbec USE gvect, ONLY : gstart USE realus, ONLY : real_space, fft_orbital_gamma, & bfft_orbital_gamma, calbec_rs_gamma, add_vuspsir_gamma, & v_loc_psir, s_psir_gamma, real_space_debug USE uspp, ONLY : nkb IMPLICIT NONE CALL start_clock ('init') ! ! Here we apply the kinetic energy (k+G)^2 psi ! IF(gstart==2) psi(1,:)=cmplx(real(psi(1,:),dp),0.0d0,dp) ! DO ibnd=1,m DO j=1,n hpsi(j,ibnd)=g2kin(j)*psi(j,ibnd) ENDDO ENDDO CALL stop_clock ('init') IF (nkb > 0 .and. real_space_debug>2) THEN DO ibnd=1,m,2 CALL fft_orbital_gamma(psi,ibnd,m,.true.) !transform the psi real space, saved in temporary memory CALL calbec_rs_gamma(ibnd,m,becp%r) !rbecp on psi CALL s_psir_gamma(ibnd,m) !psi -> spsi CALL bfft_orbital_gamma(spsi,ibnd,m) !return back to real space CALL fft_orbital_gamma(hpsi,ibnd,m) ! spsi above is now replaced by hpsi CALL v_loc_psir(ibnd,m) ! hpsi -> hpsi + psi*vrs (psi read from temporary memory) CALL add_vuspsir_gamma(ibnd,m) ! hpsi -> hpsi + vusp CALL bfft_orbital_gamma(hpsi,ibnd,m,.true.) !transform back hpsi, clear psi in temporary memory ENDDO ELSE CALL vloc_psi_gamma(lda,n,m,psi,vrs(1,current_spin),hpsi) IF (noncolin) THEN CALL errore ("h_psiq","gamma and noncolin not implemented yet",1) ELSE CALL calbec ( n, vkb, psi, becp, m) ENDIF CALL add_vuspsi (lda, n, m, hpsi) CALL s_psi (lda, n, m, psi, spsi) ENDIF END SUBROUTINE h_psiq_gamma END SUBROUTINE h_psiq PHonon/PH/compute_drhous_nc.f900000644000175000017500000000757112341332530014714 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_drhous_nc (drhous, dbecsum, wgg, becq, alpq) !----------------------------------------------------------------------- ! ! This routine computes the part of the change of the charge density ! which is due to the orthogonalization constraint on wavefunctions ! ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE klist, ONLY : xk, wk USE buffers, ONLY : get_buffer USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY : invfft USE gvecs, ONLY : nls USE wvfct, ONLY : npw, npwx, nbnd, igk USE noncollin_module, ONLY : npol, nspin_mag USE wavefunctions_module, ONLY: evc USE io_files, ONLY: iunigk USE uspp, ONLY: okvan, nkb, vkb USE uspp_param, ONLY: nhm USE qpoint, ONLY : nksq, igkq, npwq, ikks, ikqs USE eqv, ONLY : evq USE units_ph, ONLY : lrwfc, iuwfc USE control_ph, ONLY : lgamma USE becmod, ONLY : bec_type implicit none ! ! the dummy variables ! complex(DP) :: dbecsum (nhm, nhm, nat, nspin, 3 * nat), & drhous (dfftp%nnr, nspin_mag, 3 * nat) !output:the derivative of becsum ! output: add the orthogonality term type (bec_type) :: becq(nksq), & ! (nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} real(DP) :: wgg (nbnd, nbnd, nksq) ! input: the weights integer :: ik, ikq, ikk, ig, nu_i, ibnd, ios ! counter on k points ! the point k+q ! record for wfcs at k point ! counter on spin ! counter on g vectors ! counter on modes ! counter on the bands ! integer variable for I/O control real(DP) :: weight ! the weight of the k point complex(DP), allocatable :: evcr (:,:,:) ! the wavefunctions in real space if (.not.okvan) return call start_clock ('com_drhous') allocate (evcr( dffts%nnr, npol, nbnd)) ! drhous(:,:,:) = (0.d0, 0.d0) dbecsum = (0.d0, 0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 110, iostat = ios) npw, igk 110 call errore ('compute_drhous_nc', 'reading igk', abs (ios) ) endif if (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) weight = wk (ikk) if (lsda) current_spin = isk (ikk) if (.not.lgamma.and.nksq.gt.1) then read (iunigk, err = 210, iostat = ios) npwq, igkq 210 call errore ('compute_drhous_nc', 'reading igkq', abs (ios) ) endif ! ! For each k point we construct the beta functions ! call init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! Read the wavefunctions at k and transform to real space ! call get_buffer(evc, lrwfc, iuwfc, ikk) evcr = (0.d0, 0.d0) do ibnd = 1, nbnd do ig = 1, npw evcr (nls (igk (ig) ), 1, ibnd) = evc (ig, ibnd) evcr (nls (igk (ig) ), 2, ibnd) = evc (ig+npwx, ibnd) enddo CALL invfft ('Wave', evcr (:, 1, ibnd), dffts) CALL invfft ('Wave', evcr (:, 2, ibnd), dffts) enddo ! ! Read the wavefunctions at k+q ! if (.not.lgamma.and.nksq.gt.1) call get_buffer(evq, lrwfc, iuwfc, ikq) ! ! And compute the contribution of this k point to the change of ! the charge density ! do nu_i = 1, 3 * nat call incdrhous_nc (drhous (1, 1, nu_i), weight, ik, & dbecsum (1, 1, 1, 1, nu_i), evcr, wgg, becq, alpq, nu_i) enddo enddo deallocate(evcr) call stop_clock ('com_drhous') return end subroutine compute_drhous_nc PHonon/PH/compute_becalp.f900000644000175000017500000000543512341332530014153 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine compute_becalp (becq, alpq) !--------------------------------------------------------------------- ! ! This routine is used only at finite q and in this case ! computes the scalar product of vkb and psi_{k+q}, and of ! the derivative of vkb and psi_{k+q}. Eq. B8 and B10 (at k+q) ! of PRB 64 235118 (2001). ! USE kinds, only : DP USE cell_base, ONLY : tpiba USE klist, ONLY : xk USE gvect, ONLY : g USE becmod, ONLY: calbec, bec_type, becscal USE buffers, ONLY: get_buffer USE uspp, ONLY: nkb, vkb USE noncollin_module, ONLY : noncolin, npol USE io_files, ONLY: iunigk USE wvfct, ONLY : nbnd, npw, npwx, igk USE paw_variables, ONLY : okpaw USE control_ph, ONLY : lgamma, rec_code_read USE eqv, ONLY : evq USE units_ph, ONLY : lrwfc, iuwfc USE qpoint, ONLY : nksq, npwq, igkq, ikqs implicit none type (bec_type) :: becq(nksq), alpq(3,nksq) ! the becp with psi_{k+q} ! the alphap with psi_{k+q} integer :: ik, ikq, ipol, ibnd, ig, ios ! counter on k points ! counter on polarizations, bands and ! used for i/o control complex(DP) :: fact complex(DP), allocatable :: aux (:,:) ! if (lgamma) return IF (rec_code_read >= -20.AND..NOT.okpaw) RETURN allocate (aux ( npwx*npol , nbnd)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq ikq = ikqs(ik) if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('compute_becalp', 'reading igk', abs (ios) ) read (iunigk, err = 200, iostat = ios) npwq, igkq 200 call errore ('compute_becalp', 'reading igkq', abs (ios) ) endif call init_us_2 (npwq, igkq, xk (1, ikq), vkb) call get_buffer (evq, lrwfc, iuwfc, ikq) call calbec ( npwq, vkb, evq, becq(ik) ) do ipol = 1, 3 aux=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npwq aux (ig, ibnd) = evq (ig, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq(ig) ) ) enddo IF (noncolin) THEN do ig = 1, npwq aux (ig+npwx, ibnd) = evq (ig+npwx, ibnd) * & (xk (ipol, ikq) + g (ipol, igkq(ig) ) ) enddo ENDIF enddo call calbec ( npwq, vkb, aux, alpq(ipol,ik) ) enddo enddo fact = CMPLX(0.d0, tpiba,kind=DP) DO ik=1,nksq DO ipol=1,3 CALL becscal(fact,alpq(ipol,ik),nkb,nbnd) ENDDO ENDDO deallocate (aux) return end subroutine compute_becalp PHonon/PH/addusddense.f900000644000175000017500000000722412341332530013452 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusddense (drhoscf, dbecsum) !---------------------------------------------------------------------- ! ! This routine adds to the change of the charge and magnetization ! densities due to an electric field perturbation ! the part due to the US augmentation. ! It assumes that the array dbecsum has already accumulated the ! change of the becsum term. ! The expression implemented is given in Eq. B32 of PRB 64, 235118 ! (2001) with b=c=0. ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp use fft_base, only: dfftp use fft_interfaces, only: invfft USE gvect, ONLY : nl, g, gg, ngm, eigts1, eigts2, eigts3, mill USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE noncollin_module, ONLY : nspin_mag USE qpoint, ONLY : eigqts implicit none ! ! the dummy variables ! ! input: if zero does not compute drho ! input: the number of perturbations complex(DP) :: drhoscf(dfftp%nnr,nspin_mag,3), & dbecsum(nhm*(nhm+1)/2,nat,nspin_mag,3) ! inp/out: change of the charge density ! input: sum over kv of bec ! ! here the local variables ! integer :: ig, na, nt, ih, jh, ipert, ijh, is ! counters real(DP), allocatable :: qmod(:), ylmk0(:,:) ! the modulus of q+G ! the spherical harmonics complex(DP) :: zsum complex(DP), allocatable :: sk (:), qg (:), qgm (:), aux (:,:,:) ! the structure factor ! work space if (.not.okvan) return call start_clock ('addusddense') allocate (aux( ngm, nspin_mag, 3)) allocate (sk ( ngm)) allocate (qg ( dfftp%nnr)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm (ngm)) allocate (qmod (ngm)) ! ! And then we compute the additional charge in reciprocal space ! call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo aux (:,:,:) = (0.d0, 0.d0) do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) == nt) then ! ! calculate the structure factor ! do ig = 1, ngm sk(ig)=eigts1(mill(1,ig),na)*eigts2(mill(2,ig),na) & *eigts3(mill(3,ig),na)*eigqts(na)*qgm(ig) enddo ! ! And qgmq and becp and dbecq ! do is=1,nspin_mag do ipert = 1, 3 zsum = dbecsum (ijh, na, is,ipert) call zaxpy(ngm,zsum,sk,1,aux(1,is,ipert),1) enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space ! do is=1,nspin_mag do ipert = 1, 3 qg (:) = (0.d0, 0.d0) qg (nl (:) ) = aux (:, is, ipert) CALL invfft ('Dense', qg, dfftp) drhoscf(:,is,ipert) = drhoscf(:,is,ipert) + 2.d0*qg(:) enddo enddo deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (qg) deallocate (sk) deallocate (aux) call stop_clock ('addusddense') return end subroutine addusddense PHonon/PH/cch_psi_all.f900000644000175000017500000000677612341332530013442 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine cch_psi_all (n, h, ah, e, ik, m) !----------------------------------------------------------------------- ! ! This routine applies the operator ( H - \epsilon S + alpha_pv P_v) ! to a vector h. The result is given in Ah. ! USE kinds, only : DP USE becmod, ONLY : becp, calbec USE uspp, ONLY: nkb, vkb USE wvfct, ONLY : npwx, nbnd USE noncollin_module, ONLY : noncolin, npol USE control_ph, ONLY : alpha_pv, nbnd_occ USE eqv, ONLY : evq USE qpoint, ONLY : ikqs USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none integer :: n, m, ik ! input: the dimension of h ! input: the number of bands ! input: the k point complex(kind=DP) :: e (m) ! input: the eigenvalue + iu complex(kind=DP) :: h (npwx*npol, m), ah (npwx*npol, m) ! input: the vector ! output: the operator applied to the vector ! ! local variables ! integer :: ibnd, ikq, ig ! counter on bands ! the point k+q ! counter on G vetors complex(kind=DP), allocatable :: ps (:,:), hpsi (:,:), spsi (:,:) ! scalar products ! the product of the Hamiltonian and h ! the product of the S matrix and h call start_clock ('ch_psi') allocate (ps ( nbnd , m)) allocate (hpsi( npwx * npol, m)) allocate (spsi( npwx * npol, m)) hpsi (:,:) = (0.d0, 0.d0) spsi (:,:) = (0.d0, 0.d0) ! ! compute the product of the hamiltonian with the h vector ! call h_psiq (npwx, n, m, h, hpsi, spsi) call start_clock ('last') ! ! then we compute the operator H-epsilon S ! ah=(0.0_DP, 0.0_DP) do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = hpsi (ig, ibnd) - e (ibnd) * spsi (ig, ibnd) enddo IF (noncolin) THEN do ig = 1, n ah (ig+npwx, ibnd) = hpsi (ig+npwx, ibnd) - e (ibnd) * & spsi (ig+npwx, ibnd) enddo END IF enddo ! ! Here we compute the projector in the valence band ! ikq = ikqs(ik) ps (:,:) = (0.d0, 0.d0) IF (noncolin) THEN call zgemm ('C', 'N', nbnd_occ (ikq) , m, npwx*npol, (1.d0, 0.d0) , evq, & npwx*npol, spsi, npwx*npol, (0.d0, 0.d0) , ps, nbnd) ELSE call zgemm ('C', 'N', nbnd_occ (ikq) , m, n, (1.d0, 0.d0) , evq, & npwx, spsi, npwx, (0.d0, 0.d0) , ps, nbnd) ENDIF ps (:,:) = ps(:,:) * alpha_pv call mp_sum (ps, intra_bgrp_comm) hpsi (:,:) = (0.d0, 0.d0) IF (noncolin) THEN call zgemm ('N', 'N', npwx*npol, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx*npol, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx*npol) ELSE call zgemm ('N', 'N', n, m, nbnd_occ (ikq) , (1.d0, 0.d0) , evq, & npwx, ps, nbnd, (1.d0, 0.d0) , hpsi, npwx) END IF spsi(:,:) = hpsi(:,:) ! ! And apply S again ! call calbec (n, vkb, hpsi, becp, m) call s_psi (npwx, n, m, hpsi, spsi) do ibnd = 1, m do ig = 1, n ah (ig, ibnd) = ah (ig, ibnd) + spsi (ig, ibnd) enddo IF (noncolin) THEN do ig = 1, n ah (ig+npwx, ibnd) = ah (ig+npwx, ibnd) + spsi (ig+npwx, ibnd) enddo END IF enddo deallocate (spsi) deallocate (hpsi) deallocate (ps) call stop_clock ('last') call stop_clock ('ch_psi') return end subroutine cch_psi_all PHonon/PH/prepare_sym_analysis.f900000644000175000017500000000273012341332530015415 0ustar mbamba! ! Copyright (C) 2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE prepare_sym_analysis(nsym,sr,t_rev,magnetic_sym) USE kinds, ONLY : DP USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, & char_mat, name_rap, gname, name_class, ir_ram USE rap_point_group_is, ONLY : code_group_is, gname_is IMPLICIT NONE INTEGER, INTENT(IN) :: nsym REAL(DP), INTENT(IN) :: sr(3,3,nsym) INTEGER, INTENT(IN) :: t_rev(nsym) LOGICAL, INTENT(IN) :: magnetic_sym INTEGER :: nsym_is, isym REAL(DP) :: sr_is(3,3,48) ! ! Find the group name and sets its irreducible representation in the ! rap_point_group module variables ! CALL find_group(nsym,sr,gname,code_group) CALL set_irr_rap(code_group,nclass,char_mat,name_rap,name_class,ir_ram) CALL divide_class(code_group,nsym,sr,nclass,nelem,elem,which_irr) ! ! If some symmetry needs the time reversal check which group is formed ! by the operations that do not need time reversal ! IF (magnetic_sym) THEN nsym_is=0 DO isym=1,nsym IF (t_rev(isym)==0) THEN nsym_is=nsym_is+1 sr_is(:,:,nsym_is) = sr(:,:,isym) ENDIF ENDDO CALL find_group(nsym_is,sr_is,gname_is,code_group_is) ENDIF RETURN END SUBROUTINE prepare_sym_analysis PHonon/PH/psym_dmage.f900000644000175000017500000000305112341332530013306 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psym_dmage (dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the magnetization change due to an electric field. ! USE kinds, ONLY : DP USE lsda_mod, ONLY : nspin USE mp_bands, ONLY : me_bgrp USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin, 3) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symm CALL start_clock ('psym_dmage') ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin, 3)) npp0 = 1 DO i = 1, me_bgrp npp0 = npp0 + dfftp%npp (i) * dfftp%nnp ENDDO DO iper = 1, 3 DO is = 1, nspin CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL sym_dmage (ddvtosym) DO iper = 1, 3 DO is = 1, nspin CALL zcopy (dfftp%npp (me_bgrp+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) CALL stop_clock ('psym_dmage') #else CALL sym_dmage (dvtosym) #endif RETURN END SUBROUTINE psym_dmage PHonon/PH/el_opt.f900000644000175000017500000001363512341332530012454 0ustar mbamba! ! Copyright (C) 2001-2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine el_opt !----------------------------------------------------------------------- ! ! Calculates electro-optic tensor ! use kinds, only : DP USE cell_base, ONLY : omega, at, bg USE constants, ONLY : e2, fpi USE klist, ONLY : wk, ngk USE ions_base, ONLY : nat USE fft_base, ONLY : dfftp USE scf, ONLY : rho, rho_core USE symme, ONLY : symmatrix3 USE qpoint, ONLY : nksq USE wvfct, ONLY : nbnd, npw, npwx USE units_ph, ONLY : iudrho, lrdrho, lrdwf, iudwf USE control_ph, ONLY : nbnd_occ USE buffers, ONLY : get_buffer USE ph_restart, ONLY : ph_writefile USE ramanm, ONLY : eloptns, jab, lrchf, iuchf, done_elop USE io_global, ONLY: ionode_id USE mp, ONLY: mp_bcast, mp_sum USE mp_bands, ONLY: my_bgrp_id, intra_bgrp_comm USE mp_pools , ONLY: inter_pool_comm USE mp_images, ONLY: intra_image_comm implicit none logical wr_all integer :: ik, ir, ipa, ipb, ipc, nrec, ibnd, il, ntm, ierr real(DP) :: weight, fac, elop_ (3, 3, 3, 3), ps3 (3, 3, 3) real(DP) :: d2mxc, rhotot ! external function ! total charge on a point real(DP), allocatable :: d2muxc (:) complex(DP) :: ps(3, 6) complex(DP) , allocatable :: chif(:,:,:), depsi (:,:,:), aux3 (:,:) call start_clock('el_opt') elop_(:,:,:,:) = 0.0_dp allocate (depsi(npwx, nbnd, 3) ) allocate (chif (npwx, nbnd, 6) ) do ik = 1, nksq weight = wk(ik) npw = ngk(ik) do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call get_buffer(depsi(1,1,ipa), lrdwf, iudwf, nrec) enddo do ipb = 1, 6 nrec = (ipb - 1) * nksq + ik call davcio (chif(1,1,ipb), lrchf, iuchf, nrec, -1) enddo ! ps (ipa,ipb) = \sum_i < depsi_i(ipa) | chif_i(ipb) > ! do ibnd = 1, nbnd_occ (ik) ! ps (ipa, ipb) = ps (ipa, ipb) + & ! zdotc (npw, depsi (1, ibnd, ipa), 1, & ! chif (1, ibnd, ipb), 1 ) ! end do CALL zgemm( 'C', 'N', 3, 6, npwx*nbnd_occ(ik), (1.0_dp,0.0_dp), & depsi, npwx*nbnd, chif, npwx*nbnd, & (0.0_dp,0.0_dp), ps, 3 ) do ipa = 1, 3 do ipb = 1, 3 do ipc = 1, 3 elop_ (ipa, ipb, ipc, 1) = elop_ (ipa, ipb, ipc, 1) + & weight * DBLE( ps(ipa, jab (ipb, ipc)) + & ps(ipb, jab (ipc, ipa)) + & ps(ipc, jab (ipa, ipb)) ) enddo enddo enddo enddo call mp_sum( elop_ , intra_bgrp_comm) call mp_sum( elop_ , inter_pool_comm) deallocate (chif ) deallocate (depsi ) ! ! Calculates the term depending on the third derivative of the ! Exchange-correlation energy ! allocate (d2muxc (dfftp%nnr)) allocate (aux3 (dfftp%nnr,3)) do ipa = 1, 3 call davcio_drho (aux3 (1, ipa), lrdrho, iudrho, ipa, -1) enddo if (my_bgrp_id .ne. 0) goto 100 d2muxc (:) = 0.0_dp do ir = 1, dfftp%nnr rhotot = rho%of_r(ir,1) + rho_core(ir) if ( rhotot.gt. 1.d-30 ) d2muxc(ir)= d2mxc( rhotot) if ( rhotot.lt.-1.d-30 ) d2muxc(ir)=-d2mxc(-rhotot) enddo do ipa = 1, 3 do ipb = 1, 3 do ipc = 1, 3 ps3 (ipa, ipb, ipc) = SUM ( DBLE ( d2muxc(:) * & aux3(:,ipa) * & aux3(:,ipb) * & aux3(:,ipc) ) ) * & omega / (dfftp%nr1*dfftp%nr2*dfftp%nr3) enddo enddo enddo call mp_sum ( ps3, intra_bgrp_comm ) 100 continue call mp_bcast(ps3, ionode_id, intra_image_comm) deallocate (d2muxc ) deallocate (aux3 ) elop_(:,:,:,2) = elop_(:,:,:,1) elop_(:,:,:,3) = ps3(:,:,:) elop_(:,:,:,1) = elop_(:,:,:,2) + elop_(:,:,:,3) ! ! Using fac=e2**1.5, calculates the third derivative of the ! energy with respect to electric fields. ! ! Using fac=e2**1.5*fpi/omega, calculates the derivative ! of the dielectric constants with respect to electric fields. ! NB: The result written in output is in Rydberg units, to convert ! to pico-meters/Volt you have to multiply per 2.7502 ! To obtain the static chi^2 multiply by 1/2 fac = -e2**1.5_dp * fpi / omega elop_(:,:,:,:) = elop_(:,:,:,:) * fac ! ! wr_all =.true. ==> writes separately the two contributions ! wr_all = .true. ntm = 1 if (wr_all ) ntm = 3 do il = 1, ntm ! ! Symmetrizes the Electro-optic tensor ! Note that the output matrix is in cartesians axis ! call symmatrix3 ( elop_(1, 1, 1, il) ) ! if (il.eq.1) then write(6,'(/,10x,'' Electro-optic tensor is defined as '')') write(6,'(10x ,'' the derivative of the dielectric tensor '')') write(6,'(10x ,'' with respect to one electric field '')') write(6,'(10x ,'' units are Rydberg a.u. '',/)') write(6,'(10x ,'' to obtain the static chi^2 multiply by 1/2 '',/)') write(6,'(10x ,'' to convert to pm/Volt multiply per 2.7502 '',/)') write(6,'(/,10x,''Electro-optic tensor in cartesian axis: '',/)') call dcopy (27, elop_, 1, eloptns, 1) else write(6,'(/,10x,''Electro-optic tensor: contribution # '',i3,/)') & il - 1 endif do ipc = 1, 3 do ipb = 1, 3 write(6,'(10x,''('',3f18.9,'' )'')') & (elop_ (ipa, ipb, ipc, il), ipa = 1, 3) enddo write(6,'(10x)') enddo enddo done_elop=.TRUE. CALL ph_writefile('tensors',0,0,ierr) call stop_clock('el_opt') return end subroutine el_opt PHonon/PH/addcore.f900000644000175000017500000000407712341332530012573 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! subroutine addcore (mode, drhoc) ! ! This routine computes the change of the core charge ! when the atoms moves along the given mode ! ! USE kinds, only : DP use uspp_param, only: upf use ions_base, only: nat, ityp use cell_base, only: tpiba use fft_base, only: dfftp use fft_interfaces, only: invfft use gvect, only: ngm, nl, mill, eigts1, eigts2, eigts3, g use modes, only: u use qpoint, only: eigqts, xq use nlcc_ph, only: nlcc_any, drc implicit none ! ! The dummy variables ! integer, intent (IN) :: mode ! input: the mode complex(DP), intent(OUT) :: drhoc (dfftp%nnr) ! output: the change of the core charge ! ! Local variables ! integer :: nt, ig, mu, na complex(DP) :: fact, gu, gu0, u1, u2, u3, gtau ! ! if (.not.nlcc_any) return ! ! compute the derivative of the core charge along the given mode ! drhoc(:) = (0.d0, 0.d0) do na = 1, nat nt = ityp (na) if (upf(nt)%nlcc) then fact = tpiba * (0.d0, -1.d0) * eigqts (na) mu = 3 * (na - 1) if ( abs (u (mu + 1, mode) ) + & abs (u (mu + 2, mode) ) + & abs (u (mu + 3, mode) ) > 1.0d-12) then u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3 do ig = 1, ngm gtau = eigts1 (mill (1,ig), na) * eigts2 (mill (2,ig), na) & * eigts3 (mill (3,ig), na) gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) & * u3 drhoc (nl (ig) ) = drhoc (nl (ig) ) + drc (ig, nt) * gu * & fact * gtau enddo endif endif enddo ! ! transform to real space ! CALL invfft ('Dense', drhoc, dfftp) ! return end subroutine addcore PHonon/PH/elphon.f900000644000175000017500000012042212341332530012450 0ustar mbamba! ! Copyright (C) 2001-2013 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE elphon() !----------------------------------------------------------------------- ! ! Electron-phonon calculation from data saved in fildvscf ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry USE cell_base, ONLY : celldm, omega, ibrav, at, bg USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass USE gvecs, ONLY: doublegrid USE fft_base, ONLY : dfftp, dffts USE noncollin_module, ONLY : nspin_mag, noncolin, m_loc USE lsda_mod, ONLY : nspin USE phus, ONLY : int3, int3_nc, int3_paw USE uspp, ONLY: okvan USE paw_variables, ONLY : okpaw USE el_phon, ONLY : done_elph USE dynmat, ONLY : dyn, w2 USE qpoint, ONLY : xq USE modes, ONLY : npert, nirr, u USE uspp_param, ONLY : nhm USE control_ph, ONLY : trans, xmldyn USE output, ONLY : fildyn USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail USE units_ph, ONLY : iudyn, lrdrho, iudvscf, iuint3paw, lint3paw USE dfile_star, ONLY : dvscf_star USE mp_bands, ONLY : intra_bgrp_comm, me_bgrp, root_bgrp USE mp, ONLY : mp_bcast USE io_global, ONLY: stdout ! IMPLICIT NONE ! INTEGER :: irr, imode0, ipert, is, npe ! counter on the representations ! counter on the modes ! the change of Vscf due to perturbations COMPLEX(DP), POINTER :: dvscfin(:,:,:), dvscfins (:,:,:) INTEGER :: ntyp_, nat_, ibrav_, nspin_mag_, mu, nu, na, nb, nta, ntb, nqs_ REAL(DP) :: celldm_(6) CHARACTER(LEN=3) :: atm(ntyp) CALL start_clock ('elphon') if(dvscf_star%basis.eq.'cartesian') then write(stdout,*) 'Setting patterns to identity' u=CMPLX(0.d0,0.d0) do irr=1,3*nat u(irr,irr)=CMPLX(1.d0,0.d0) enddo endif ! ! read Delta Vscf and calculate electron-phonon coefficients ! imode0 = 0 DO irr = 1, nirr npe=npert(irr) ALLOCATE (dvscfin (dfftp%nnr, nspin_mag , npe) ) IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, npe, nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw (nhm, nhm, npe, nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, npe, nat, nspin)) ENDIF DO ipert = 1, npe CALL davcio_drho ( dvscfin(1,1,ipert), lrdrho, iudvscf, & imode0 + ipert, -1 ) IF (okpaw .AND. me_bgrp==0) & CALL davcio( int3_paw(:,:,ipert,:,:), lint3paw, & iuint3paw, imode0 + ipert, - 1 ) END DO IF (okpaw) CALL mp_bcast(int3_paw, root_bgrp, intra_bgrp_comm) IF (doublegrid) THEN ALLOCATE (dvscfins (dffts%nnr, nspin_mag , npert(irr)) ) DO is = 1, nspin_mag DO ipert = 1, npe CALL cinterpolate (dvscfin(1,is,ipert),dvscfins(1,is,ipert),-1) ENDDO ENDDO ELSE dvscfins => dvscfin ENDIF CALL newdq (dvscfin, npert(irr)) CALL elphel (irr, npert (irr), imode0, dvscfins) ! imode0 = imode0 + npe IF (doublegrid) DEALLOCATE (dvscfins) DEALLOCATE (dvscfin) IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF ENDDO ! ! now read the eigenvalues and eigenvectors of the dynamical matrix ! calculated in a previous run ! IF (.NOT.trans) THEN IF (.NOT. xmldyn) THEN CALL readmat (iudyn, ibrav, celldm, nat, ntyp, & ityp, omega, amass, tau, xq, w2, dyn) ELSE CALL read_dyn_mat_param(fildyn, ntyp_, nat_) IF ( ntyp_ /= ntyp .OR. nat_ /= nat ) & CALL errore('elphon','uncorrect nat or ntyp',1) CALL read_dyn_mat_header(ntyp, nat, ibrav_, nspin_mag_, & celldm_, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs_) IF (ibrav_.NE.ibrav .OR. ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5 & .OR. (nspin_mag_ /= nspin_mag ) ) CALL errore ('elphon', & 'inconsistent data', 1) CALL read_dyn_mat(nat,1,xq,dyn) ! ! Diagonalize the dynamical matrix ! DO mu = 1, 3*nat na = (mu - 1) / 3 + 1 nta = ityp (na) DO nu = 1, 3*nat nb = (nu - 1) / 3 + 1 ntb = ityp (nb) dyn (mu, nu) = dyn (mu, nu) / & sqrt (amass (nta)*amass (ntb)) / amu_ry ENDDO ENDDO ! CALL cdiagh (3 * nat, dyn, 3 * nat, w2, dyn) ! ! divide by sqrt(mass) to get displacements ! DO nu = 1, 3 * nat DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 dyn (mu, nu) = dyn (mu, nu) / SQRT ( amu_ry * amass (ityp (na) ) ) ENDDO ENDDO CALL read_dyn_mat_tail(nat) ENDIF ENDIF ! CALL stop_clock ('elphon') RETURN END SUBROUTINE elphon ! !----------------------------------------------------------------------- SUBROUTINE readmat (iudyn, ibrav, celldm, nat, ntyp, ityp, omega, & amass, tau, q, w2, dyn) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE constants, ONLY : amu_ry IMPLICIT NONE ! Input INTEGER :: iudyn, ibrav, nat, ntyp, ityp (nat) REAL(DP) :: celldm (6), amass (ntyp), tau (3, nat), q (3), & omega ! output REAL(DP) :: w2 (3 * nat) COMPLEX(DP) :: dyn (3 * nat, 3 * nat) ! local (control variables) INTEGER :: ntyp_, nat_, ibrav_, ityp_ REAL(DP) :: celldm_ (6), amass_, tau_ (3), q_ (3) ! local REAL(DP) :: dynr (2, 3, nat, 3, nat) CHARACTER(len=80) :: line CHARACTER(len=3) :: atm INTEGER :: nt, na, nb, naa, nbb, nu, mu, i, j ! ! REWIND (iudyn) READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, * ) ntyp_, nat_, ibrav_, celldm_ IF ( ntyp.NE.ntyp_ .OR. nat.NE.nat_ .OR.ibrav_.NE.ibrav .OR. & ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5) & CALL errore ('readmat', 'inconsistent data', 1) DO nt = 1, ntyp READ (iudyn, * ) i, atm, amass_ IF ( nt.NE.i .OR. ABS (amass_ - amu_ry*amass (nt) ) > 1.0d-5) & CALL errore ( 'readmat', 'inconsistent data', 1 + nt) ENDDO DO na = 1, nat READ (iudyn, * ) i, ityp_, tau_ IF (na.NE.i.OR.ityp_.NE.ityp (na) ) CALL errore ('readmat', & 'inconsistent data', 10 + na) ENDDO READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (iudyn, '(a)') line READ (line (11:80), * ) (q_ (i), i = 1, 3) READ (iudyn, '(a)') line DO na = 1, nat DO nb = 1, nat READ (iudyn, * ) naa, nbb IF (na.NE.naa.OR.nb.NE.nbb) CALL errore ('readmat', 'error reading & &file', nb) READ (iudyn, * ) ( (dynr (1, i, na, j, nb), dynr (2, i, na, j, nb) & , j = 1, 3), i = 1, 3) ENDDO ENDDO ! ! divide the dynamical matrix by the (input) masses (in amu) ! DO nb = 1, nat DO j = 1, 3 DO na = 1, nat DO i = 1, 3 dynr (1, i, na, j, nb) = dynr (1, i, na, j, nb) / SQRT (amass ( & ityp (na) ) * amass (ityp (nb) ) ) / amu_ry dynr (2, i, na, j, nb) = dynr (2, i, na, j, nb) / SQRT (amass ( & ityp (na) ) * amass (ityp (nb) ) ) / amu_ry ENDDO ENDDO ENDDO ENDDO ! ! solve the eigenvalue problem. ! NOTA BENE: eigenvectors are overwritten on dyn ! CALL cdiagh (3 * nat, dynr, 3 * nat, w2, dyn) ! ! divide by sqrt(mass) to get displacements ! DO nu = 1, 3 * nat DO mu = 1, 3 * nat na = (mu - 1) / 3 + 1 dyn (mu, nu) = dyn (mu, nu) / SQRT ( amu_ry * amass (ityp (na) ) ) ENDDO ENDDO ! ! RETURN END SUBROUTINE readmat ! !----------------------------------------------------------------------- SUBROUTINE elphel (irr, npe, imode0, dvscfins) !----------------------------------------------------------------------- ! ! Calculation of the electron-phonon matrix elements el_ph_mat ! <\psi(k+q)|dV_{SCF}/du^q_{i a}|\psi(k)> ! Original routine written by Francesco Mauri ! USE kinds, ONLY : DP USE fft_base, ONLY : dffts, tg_cgather USE wavefunctions_module, ONLY: evc USE io_files, ONLY: iunigk USE buffers, ONLY : get_buffer USE klist, ONLY: xk USE lsda_mod, ONLY: lsda, current_spin, isk USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE wvfct, ONLY: nbnd, npw, npwx, igk USE buffers, ONLY : get_buffer USE uspp, ONLY : vkb USE el_phon, ONLY : el_ph_mat, el_ph_mat_rec, el_ph_mat_rec_col, & comp_elph, done_elph USE modes, ONLY : u USE units_ph, ONLY : iubar, lrbar, lrwfc, iuwfc USE eqv, ONLY : dvpsi, evq USE qpoint, ONLY : igkq, npwq, nksq, ikks, ikqs, nksqtot USE control_ph, ONLY : trans, lgamma, current_iq USE ph_restart, ONLY : ph_writefile USE spin_orb, ONLY : domag USE mp_bands, ONLY: intra_bgrp_comm, ntask_groups USE mp_pools, ONLY: npool USE mp, ONLY: mp_sum IMPLICIT NONE ! INTEGER, INTENT(IN) :: irr, npe, imode0 COMPLEX(DP), INTENT(IN) :: dvscfins (dffts%nnr, nspin_mag, npe) ! LOCAL variables INTEGER :: nrec, ik, ikk, ikq, ipert, mode, ibnd, jbnd, ir, ig, & ipol, ios, ierr COMPLEX(DP) , ALLOCATABLE :: aux1 (:,:), elphmat (:,:,:), tg_dv(:,:), & tg_psic(:,:), aux2(:,:) INTEGER :: v_siz, incr COMPLEX(DP), EXTERNAL :: zdotc ! IF (.NOT. comp_elph(irr) .OR. done_elph(irr)) RETURN IF ( ntask_groups > 1 ) dffts%have_task_groups=.TRUE. ALLOCATE (aux1 (dffts%nnr, npol)) ALLOCATE (elphmat ( nbnd , nbnd , npe)) ALLOCATE( el_ph_mat_rec (nbnd,nbnd,nksq,npe) ) el_ph_mat_rec=(0.0_DP,0.0_DP) ALLOCATE (aux2(npwx*npol, nbnd)) incr=1 IF ( dffts%have_task_groups ) THEN ! v_siz = dffts%tg_nnr * dffts%nogrp ALLOCATE( tg_dv ( v_siz, nspin_mag ) ) ALLOCATE( tg_psic( v_siz, npol ) ) incr = dffts%nogrp ! ENDIF ! ! Start the loops over the k-points ! IF (nksq.GT.1) REWIND (unit = iunigk) DO ik = 1, nksq IF (nksq.GT.1) THEN READ (iunigk, err = 100, iostat = ios) npw, igk 100 CALL errore ('elphel', 'reading igk', ABS (ios) ) ENDIF ! ! ik = counter of k-points with vector k ! ikk= index of k-point with vector k ! ikq= index of k-point with vector k+q ! k and k+q are alternated if q!=0, are the same if q=0 ! IF (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) IF (lsda) current_spin = isk (ikk) IF (.NOT.lgamma.AND.nksq.GT.1) THEN READ (iunigk, err = 200, iostat = ios) npwq, igkq 200 CALL errore ('elphel', 'reading igkq', ABS (ios) ) ENDIF ! CALL init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! read unperturbed wavefuctions psi(k) and psi(k+q) ! IF (nksq.GT.1) THEN IF (lgamma) THEN CALL get_buffer(evc, lrwfc, iuwfc, ikk) ELSE CALL get_buffer (evc, lrwfc, iuwfc, ikk) CALL get_buffer (evq, lrwfc, iuwfc, ikq) ENDIF ENDIF ! DO ipert = 1, npe nrec = (ipert - 1) * nksq + ik ! ! dvbare_q*psi_kpoint is read from file (if available) or recalculated ! IF (trans) THEN CALL get_buffer (dvpsi, lrbar, iubar, nrec) ELSE mode = imode0 + ipert ! TODO : .false. or .true. ??? CALL dvqpsi_us (ik, u (1, mode), .FALSE. ) ENDIF ! ! calculate dvscf_q*psi_k ! IF ( ntask_groups > 1 ) dffts%have_task_groups=.TRUE. IF ( dffts%have_task_groups ) THEN IF (noncolin) THEN CALL tg_cgather( dffts, dvscfins(:,1,ipert), tg_dv(:,1)) IF (domag) THEN DO ipol=2,4 CALL tg_cgather( dffts, dvscfins(:,ipol,ipert), & tg_dv(:,ipol)) ENDDO ENDIF ELSE CALL tg_cgather( dffts, dvscfins(:,current_spin,ipert), & tg_dv(:,1)) ENDIF ENDIF aux2=(0.0_DP,0.0_DP) DO ibnd = 1, nbnd, incr IF ( dffts%have_task_groups ) THEN CALL cft_wave_tg (evc, tg_psic, 1, v_siz, ibnd, nbnd ) CALL apply_dpot(v_siz, tg_psic, tg_dv, 1) CALL cft_wave_tg (aux2, tg_psic, -1, v_siz, ibnd, nbnd) ELSE CALL cft_wave (evc(1, ibnd), aux1, +1) CALL apply_dpot(dffts%nnr, aux1, dvscfins(1,1,ipert), current_spin) CALL cft_wave (aux2(1, ibnd), aux1, -1) ENDIF ENDDO dvpsi=dvpsi+aux2 dffts%have_task_groups=.FALSE. CALL adddvscf (ipert, ik) ! ! calculate elphmat(j,i)= for this pertur ! DO ibnd =1, nbnd DO jbnd = 1, nbnd elphmat (jbnd, ibnd, ipert) = zdotc (npwq, evq (1, jbnd), 1, & dvpsi (1, ibnd), 1) IF (noncolin) & elphmat (jbnd, ibnd, ipert) = elphmat (jbnd, ibnd, ipert)+ & zdotc (npwq, evq(npwx+1,jbnd),1,dvpsi(npwx+1,ibnd), 1) ENDDO ENDDO ENDDO ! CALL mp_sum (elphmat, intra_bgrp_comm) ! ! save all e-ph matrix elements into el_ph_mat ! DO ipert = 1, npe DO jbnd = 1, nbnd DO ibnd = 1, nbnd el_ph_mat (ibnd, jbnd, ik, ipert + imode0) = elphmat (ibnd, jbnd, ipert) el_ph_mat_rec (ibnd, jbnd, ik, ipert ) = elphmat (ibnd, jbnd, ipert) ENDDO ENDDO ENDDO ENDDO ! done_elph(irr)=.TRUE. IF (npool>1) THEN ALLOCATE(el_ph_mat_rec_col(nbnd,nbnd,nksqtot,npe)) CALL el_ph_collect(npe,el_ph_mat_rec,el_ph_mat_rec_col,nksqtot,nksq) ELSE el_ph_mat_rec_col => el_ph_mat_rec ENDIF CALL ph_writefile('el_phon',current_iq,irr,ierr) IF (npool > 1) DEALLOCATE(el_ph_mat_rec_col) DEALLOCATE(el_ph_mat_rec) ! DEALLOCATE (elphmat) DEALLOCATE (aux1) DEALLOCATE (aux2) IF ( ntask_groups > 1) dffts%have_task_groups=.TRUE. IF ( dffts%have_task_groups ) THEN DEALLOCATE( tg_dv ) DEALLOCATE( tg_psic ) ENDIF dffts%have_task_groups=.FALSE. ! RETURN END SUBROUTINE elphel ! !----------------------------------------------------------------------- SUBROUTINE elphsum ( ) !----------------------------------------------------------------------- ! ! Sum over BZ of the electron-phonon matrix elements el_ph_mat ! Original routine written by Francesco Mauri, modified by PG ! New version by Malgorzata Wierzbowska ! USE kinds, ONLY : DP USE constants, ONLY : pi, rytoev, ry_to_cmm1, ry_to_ghz, degspin USE ions_base, ONLY : nat, ityp, tau USE cell_base, ONLY : at, bg USE lsda_mod, ONLY: isk, nspin USE klist, ONLY: nks, nkstot, xk, wk, nelec USE start_k, ONLY: nk1, nk2, nk3 USE symm_base, ONLY: s, irt, nsym, invs USE noncollin_module, ONLY: nspin_lsda, nspin_mag USE wvfct, ONLY: nbnd, et USE parameters, ONLY : npk USE el_phon, ONLY : el_ph_mat, done_elph, el_ph_nsigma, el_ph_ngauss, & el_ph_sigma USE qpoint, ONLY : xq, nksq USE modes, ONLY : u, minus_q, nsymq, rtau, nirr USE dynmat, ONLY : dyn, w2 USE io_global, ONLY : stdout, ionode, ionode_id USE xml_io_base, ONLY : create_directory USE mp_pools, ONLY : my_pool_id, npool, kunit USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast USE control_ph, ONLY : lgamma, tmp_dir_phq, xmldyn, current_iq USE save_ph, ONLY : tmp_dir_save USE io_files, ONLY : prefix, tmp_dir, seqopn ! IMPLICIT NONE ! epsw = 20 cm^-1, in Ry REAL(DP), PARAMETER :: epsw = 20.d0 / ry_to_cmm1 REAL(DP), PARAMETER :: eps = 1.0d-6 ! INTEGER :: iuna2Fsave = 40 ! REAL(DP), allocatable :: gam(:,:), lamb(:,:) ! ! Quantities ending with "fit" are relative to the "dense" grid ! REAL(DP), allocatable :: xkfit(:,:) REAL(DP), allocatable, target :: etfit(:,:), wkfit(:) INTEGER :: nksfit, nk1fit, nk2fit, nk3fit, nkfit, nksfit_real INTEGER, allocatable :: eqkfit(:), eqqfit(:), sfit(:) ! integer :: nq, isq (48), imq ! nq : degeneracy of the star of q ! isq: index of q in the star of a given sym.op. ! imq: index of -q in the star of q (0 if not present) real(DP) :: sxq (3, 48) ! list of vectors in the star of q ! ! workspace used for symmetrisation ! COMPLEX(DP), allocatable :: g1(:,:,:), g2(:,:,:), g0(:,:), gf(:,:,:) COMPLEX(DP), allocatable :: point(:), noint(:), ctemp(:) COMPLEX(DP) :: dyn22(3*nat,3*nat) ! INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & vu, ngauss1, nsig, iuelph, ios, i,k,j, ii, jj INTEGER :: nkBZ, nti, ntj, ntk, nkr, itemp1, itemp2, nn, & qx,qy,qz,iq,jq,kq INTEGER, ALLOCATABLE :: eqBZ(:), sBZ(:) REAL(DP) :: weight, wqa, w0g1, w0g2, degauss1, dosef, & ef1, lambda, gamma REAL(DP), ALLOCATABLE :: deg(:), effit(:), dosfit(:) REAL(DP) :: etk, etq REAL(DP), EXTERNAL :: dos_ef, efermig, w0gauss character(len=80) :: name LOGICAL :: exst, xmldyn_save ! COMPLEX(DP) :: el_ph_sum (3*nat,3*nat) COMPLEX(DP), POINTER :: el_ph_mat_collect(:,:,:,:) REAL(DP), ALLOCATABLE :: xk_collect(:,:), wk_collect(:) REAL(DP), POINTER :: wkfit_dist(:), etfit_dist(:,:) INTEGER :: nksfit_dist, rest, kunit_save INTEGER :: nks_real, ispin, nksqtot, irr CHARACTER(LEN=256) :: elph_dir CHARACTER(LEN=6) :: int_to_char ! ! ! ! If the electron phonon matrix elements have not been calculated for ! all representations this routine exit ! DO irr=1,nirr IF (.NOT.done_elph(irr)) RETURN ENDDO elph_dir='elph_dir/' IF (ionode) INQUIRE(file=TRIM(elph_dir), EXIST=exst) CALL mp_bcast(exst, ionode_id, intra_image_comm) IF (.NOT.exst) CALL create_directory( elph_dir ) WRITE (6, '(5x,"electron-phonon interaction ..."/)') ngauss1 = 0 nsig =el_ph_nsigma ALLOCATE(xk_collect(3,nkstot)) ALLOCATE(wk_collect(nkstot)) ALLOCATE(deg(nsig)) ALLOCATE(effit(nsig)) ALLOCATE(dosfit(nsig)) IF (npool==1) THEN ! ! no pool, just copy old variables on the new ones ! nksqtot=nksq xk_collect(:,1:nks) = xk(:,1:nks) wk_collect(1:nks) = wk(1:nks) el_ph_mat_collect => el_ph_mat ELSE ! ! pools, allocate new variables and collect the results. All the rest ! remain unchanged. ! IF (lgamma) THEN nksqtot=nkstot ELSE nksqtot=nkstot/2 ENDIF ALLOCATE(el_ph_mat_collect(nbnd,nbnd,nksqtot,3*nat)) CALL xk_wk_collect(xk_collect,wk_collect,xk,wk,nkstot,nks) CALL el_ph_collect(3*nat,el_ph_mat,el_ph_mat_collect,nksqtot,nksq) ENDIF ! ! read eigenvalues for the dense grid ! FIXME: this might be done from the xml file, not from a specialized file ! parallel case: only first node reads ! IF ( ionode ) THEN tmp_dir=tmp_dir_save CALL seqopn( iuna2Fsave, 'a2Fsave', 'FORMATTED', exst ) tmp_dir=tmp_dir_phq READ(iuna2Fsave,*) ibnd, nksfit END IF ! CALL mp_bcast (ibnd, ionode_id, intra_image_comm) CALL mp_bcast (nksfit, ionode_id, intra_image_comm) if ( ibnd /= nbnd ) call errore('elphsum','wrong file read',iuna2Fsave) allocate (etfit(nbnd,nksfit), xkfit(3,nksfit), wkfit(nksfit)) ! IF ( ionode ) THEN READ(iuna2Fsave,*) etfit READ(iuna2Fsave,*) ((xkfit(i,ik), i=1,3), ik=1,nksfit) READ(iuna2Fsave,*) wkfit READ(iuna2Fsave,*) nk1fit, nk2fit, nk3fit CLOSE( UNIT = iuna2Fsave, STATUS = 'KEEP' ) END IF ! ! broadcast all variables read ! CALL mp_bcast (etfit, ionode_id, intra_image_comm) CALL mp_bcast (xkfit, ionode_id, intra_image_comm) CALL mp_bcast (wkfit, ionode_id, intra_image_comm) CALL mp_bcast (nk1fit, ionode_id, intra_image_comm) CALL mp_bcast (nk2fit, ionode_id, intra_image_comm) CALL mp_bcast (nk3fit, ionode_id, intra_image_comm) ! nkfit=nk1fit*nk2fit*nk3fit ! ! efermig and dos_ef require scattered points and eigenvalues ! isk is neither read nor used. phonon with two Fermi energies is ! not yet implemented. ! nksfit_dist = ( nksfit / npool ) rest = ( nksfit - nksfit_dist * npool ) IF ( ( my_pool_id + 1 ) <= rest ) nksfit_dist = nksfit_dist + 1 kunit_save=kunit kunit=1 #ifdef __MPI ALLOCATE(etfit_dist(nbnd,nksfit_dist)) ALLOCATE(wkfit_dist(nksfit_dist)) CALL poolscatter( 1, nksfit, wkfit, nksfit_dist, wkfit_dist ) CALL poolscatter( nbnd, nksfit, etfit, nksfit_dist, etfit_dist ) #else wkfit_dist => wkfit etfit_dist => etfit #endif ! do isig=1,nsig ! ! recalculate Ef = effit and DOS at Ef N(Ef) = dosfit using dense grid ! for value "deg" of gaussian broadening ! deg(isig) = isig * el_ph_sigma ! effit(isig) = efermig & ( etfit_dist, nbnd, nksfit_dist, nelec, wkfit_dist, & deg(isig), ngauss1, 0, isk) dosfit(isig) = dos_ef ( ngauss1, deg(isig), effit(isig), etfit_dist, & wkfit_dist, nksfit_dist, nbnd) / 2.0d0 enddo #ifdef __MPI DEALLOCATE(etfit_dist) DEALLOCATE(wkfit_dist) #endif kunit=kunit_save allocate (eqkfit(nkfit), eqqfit(nkfit), sfit(nkfit)) ! ! map k-points in the IBZ to k-points in the complete uniform grid ! nksfit_real=nksfit/nspin_lsda call lint ( nsym, s, .true., at, bg, npk, 0,0,0, & nk1fit,nk2fit,nk3fit, nksfit_real, xkfit, 1, nkfit, eqkfit, sfit) deallocate (sfit, xkfit, wkfit) ! ! find epsilon(k+q) in the dense grid ! call cryst_to_cart (1, xq, at, -1) qx = nint(nk1fit*xq(1)) if (abs(qx-nk1fit*xq(1)) > eps) & call errore('elphsum','q is not a vector in the dense grid',1) if (qx < 0) qx = qx + nk1fit if (qx > nk1fit) qx = qx - nk1fit qy = nint(nk2fit*xq(2)) if (abs(qy-nk2fit*xq(2)) > eps) & call errore('elphsum','q is not a vector in the dense grid',2) if (qy < 0) qy = qy + nk2fit if (qy > nk2fit) qy = qy - nk2fit qz = nint(nk3fit*xq(3)) if (abs(qz-nk3fit*xq(3)) > eps) & call errore('elphsum','q is not a vector in the dense grid',3) if (qz < 0) qz = qz + nk3fit if (qz > nk3fit) qz = qz - nk3fit call cryst_to_cart (1, xq, bg, 1) ! eqqfit(:) = 0 do i=1,nk1fit do j=1,nk2fit do k=1,nk3fit ik = k-1 + (j-1)*nk3fit + (i-1)*nk2fit*nk3fit + 1 iq = i+qx if (iq > nk1fit) iq = iq - nk1fit jq = j+qy if (jq > nk2fit) jq = jq - nk2fit kq = k+qz if (kq > nk3fit) kq = kq - nk3fit nn = (kq-1)+(jq-1)*nk3fit+(iq-1)*nk2fit*nk3fit + 1 eqqfit(ik) = eqkfit(nn) enddo enddo enddo ! ! calculate the electron-phonon coefficient using the dense grid ! nti = nk1fit/nk1 ntj = nk2fit/nk2 ntk = nk3fit/nk3 nkBZ = nk1*nk2*nk3 allocate (eqBZ(nkBZ), sBZ(nkBZ)) ! nks_real=nkstot/nspin_lsda IF ( lgamma ) THEN call lint ( nsymq, s, minus_q, at, bg, npk, 0,0,0, & nk1,nk2,nk3, nks_real, xk_collect, 1, nkBZ, eqBZ, sBZ) ELSE call lint ( nsymq, s, minus_q, at, bg, npk, 0,0,0, & nk1,nk2,nk3, nks_real, xk_collect, 2, nkBZ, eqBZ, sBZ) END IF ! allocate (gf(3*nat,3*nat,nsig)) gf = (0.0d0,0.0d0) ! wqa = 1.0d0/nkfit IF (nspin==1) wqa=degspin*wqa ! do ibnd = 1, nbnd do jbnd = 1, nbnd allocate (g2(nkBZ*nspin_lsda,3*nat,3*nat)) allocate (g1(nksqtot,3*nat,3*nat)) do ik = 1, nksqtot do ii = 1, 3*nat do jj = 1, 3*nat g1(ik,ii,jj)=CONJG(el_ph_mat_collect(jbnd,ibnd,ik,ii))* & el_ph_mat_collect(jbnd,ibnd,ik,jj) enddo ! ipert enddo !jpert enddo ! ik ! allocate (g0(3*nat,3*nat)) do i=1,nk1 do j=1,nk2 do k=1,nk3 do ispin=1,nspin_lsda nn = k-1 + (j-1)*nk3 + (i-1)*nk2*nk3 + 1 itemp1 = eqBZ(nn) if (ispin==2) itemp1=itemp1+nksqtot/2 g0(:,:) = g1(itemp1,:,:) itemp2 = sBZ(nn) call symm ( g0, u, xq, s, itemp2, rtau, irt, & at, bg, nat) if (ispin==2) nn=nn+nkBZ g2(nn,:,:) = g0(:,:) enddo enddo ! k enddo !j enddo !i deallocate (g0) deallocate (g1) ! allocate ( point(nkBZ), noint(nkfit), ctemp(nkfit) ) do jpert = 1, 3 * nat do ipert = 1, 3 * nat do ispin=1,nspin_lsda ! point(1:nkBZ) = & g2(1+nkBZ*(ispin-1):nkBZ+nkBZ*(ispin-1),ipert,jpert) ! CALL clinear(nk1,nk2,nk3,nti,ntj,ntk,point,noint) ! do isig = 1, nsig degauss1 = deg(isig) do ik=1,nkfit etk = etfit(ibnd,eqkfit(ik)+nksfit*(ispin-1)/2) etq = etfit(jbnd,eqqfit(ik)+nksfit*(ispin-1)/2) w0g1 = w0gauss( (effit(isig)-etk) & / degauss1,ngauss1) / degauss1 w0g2 = w0gauss( (effit(isig)-etq) & / degauss1,ngauss1) / degauss1 ctemp(ik) = noint(ik)* wqa * w0g1 * w0g2 enddo gf(ipert,jpert,isig) = gf(ipert,jpert,isig) + & SUM (ctemp) enddo ! isig enddo ! ispin enddo ! ipert enddo !jpert deallocate (point, noint, ctemp) deallocate (g2) ! enddo ! ibnd enddo ! jbnd deallocate (eqqfit, eqkfit) deallocate (etfit) deallocate (eqBZ, sBZ) ! allocate (gam(3*nat,nsig), lamb(3*nat,nsig)) lamb(:,:) = 0.0d0 gam (:,:) = 0.0d0 do isig= 1,nsig do nu = 1,3*nat gam(nu,isig) = 0.0d0 do mu = 1, 3 * nat do vu = 1, 3 * nat gam(nu,isig) = gam(nu,isig) + DBLE(conjg(dyn(mu,nu)) * & gf(mu,vu,isig) * dyn(vu,nu)) enddo enddo gam(nu,isig) = gam(nu,isig) * pi/2.0d0 ! ! the factor 2 comes from the factor sqrt(hbar/2/M/omega) that appears ! in the definition of the electron-phonon matrix element g ! The sqrt(1/M) factor is actually hidden into the normal modes ! ! gamma = \pi \sum_k\sum_{i,j} \delta(e_{k,i}-Ef) \delta(e_{k+q,j}-Ef) ! | \sum_mu z(mu,nu) |^2 ! where z(mu,nu) is the mu component of normal mode nu (z = dyn) ! gamma(nu) is the phonon linewidth of mode nu ! ! The factor N(Ef)^2 that appears in most formulations of el-ph interact ! is absent because we sum, not average, over the Fermi surface. ! The factor 2 is provided by the sum over spins ! if (sqrt(abs(w2(nu))) > epsw) then ! lambda is the adimensional el-ph coupling for mode nu: ! lambda(nu)= gamma(nu)/(pi N(Ef) \omega_{q,nu}^2) lamb(nu,isig) = gam(nu,isig)/pi/w2(nu)/dosfit(isig) else lamb(nu,isig) = 0.0d0 endif gam(nu,isig) = gam(nu,isig)*ry_to_ghz enddo !nu enddo ! isig ! do isig= 1,nsig WRITE (6, 9000) deg(isig), ngauss1 WRITE (6, 9005) dosfit(isig), effit(isig) * rytoev do nu=1,3*nat WRITE (6, 9010) nu, lamb(nu,isig), gam(nu,isig) enddo enddo ! Isaev: save files in suitable format for processing by lambda.x name=TRIM(elph_dir)// 'elph.inp_lambda.' //TRIM(int_to_char(current_iq)) IF (ionode) THEN open(unit=12, file=TRIM(name), form='formatted', status='unknown', & iostat=ios) write(12, "(5x,3f14.6,2i6)") xq(1),xq(2),xq(3), nsig, 3*nat write(12, "(6e14.6)") (w2(i), i=1,3*nat) do isig= 1,nsig WRITE (12, 9000) deg(isig), ngauss1 WRITE (12, 9005) dosfit(isig), effit(isig) * rytoev do nu=1,3*nat WRITE (12, 9010) nu, lamb(nu,isig), gam(nu,isig) enddo enddo close (unit=12,status='keep') ENDIF ! Isaev end CALL mp_bcast(ios, ionode_id, intra_image_comm) IF (ios /= 0) CALL errore('elphsum','problem opening file'//TRIM(name),1) deallocate (gam) deallocate (lamb) write(stdout,*) ! ! Prepare interface to q2r and matdyn ! call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. ) ! do isig=1,nsig name=TRIM(elph_dir)//'a2Fq2r.'// TRIM(int_to_char(50 + isig)) & //'.'//TRIM(int_to_char(current_iq)) if (ionode) then iuelph = 4 open(iuelph, file=name, STATUS = 'unknown', FORM = 'formatted', & iostat=ios) else ! ! this node doesn't write: unit 6 is redirected to /dev/null ! iuelph =6 end if call mp_bcast(ios, ionode_id, intra_image_comm) IF (ios /= 0) call errore('elphsum','opening output file '// TRIM(name),1) dyn22(:,:) = gf(:,:,isig) write(iuelph,*) deg(isig), effit(isig), dosfit(isig) IF ( imq == 0 ) THEN write(iuelph,*) 2*nq ELSE write(iuelph,*) nq ENDIF xmldyn_save=xmldyn xmldyn=.FALSE. call q2qstar_ph (dyn22, at, bg, nat, nsym, s, invs, & irt, rtau, nq, sxq, isq, imq, iuelph) xmldyn=xmldyn_save if (ionode) CLOSE( UNIT = iuelph, STATUS = 'KEEP' ) enddo deallocate (gf) DEALLOCATE( deg ) DEALLOCATE( effit ) DEALLOCATE( dosfit ) DEALLOCATE(xk_collect) DEALLOCATE(wk_collect) IF (npool /= 1) DEALLOCATE(el_ph_mat_collect) ! 9000 FORMAT(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) 9005 FORMAT(5x,'DOS =',f10.6,' states/spin/Ry/Unit Cell at Ef=', & & f10.6,' eV') 9006 FORMAT(5x,'double delta at Ef =',f10.6) 9010 FORMAT(5x,'lambda(',i5,')=',f8.4,' gamma=',f8.2,' GHz') ! RETURN END SUBROUTINE elphsum !----------------------------------------------------------------------- SUBROUTINE elphsum_simple !----------------------------------------------------------------------- ! ! Sum over BZ of the electron-phonon matrix elements el_ph_mat ! Original routine written by Francesco Mauri ! Rewritten by Matteo Calandra !----------------------------------------------------------------------- USE kinds, ONLY : DP USE constants, ONLY : pi, ry_to_cmm1, ry_to_ghz, rytoev USE ions_base, ONLY : nat USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, irt, nsym, invs USE klist, ONLY : xk, nelec, nks, wk USE wvfct, ONLY : nbnd, et USE el_phon, ONLY : el_ph_mat, el_ph_nsigma, el_ph_ngauss, el_ph_sigma USE mp_pools, ONLY : inter_pool_comm, npool USE mp_images, ONLY : intra_image_comm USE qpoint, ONLY : xq, nksq, ikks, ikqs USE output, ONLY : fildyn USE dynmat, ONLY : dyn, w2 USE modes, ONLY : u, rtau, nsymq, irotmq, minus_q, nirr USE control_ph, only : current_iq, qplot USE lsda_mod, only : isk USE el_phon, ONLY : done_elph, gamma_disp USE io_global, ONLY : stdout, ionode, ionode_id USE mp, ONLY: mp_sum, mp_bcast ! IMPLICIT NONE REAL(DP), PARAMETER :: eps = 20_dp/ry_to_cmm1 ! eps = 20 cm^-1, in Ry ! INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, & vu, ngauss1, nsig, iuelph, ios, irr INTEGER :: nmodes REAL(DP) :: weight, w0g1, w0g2, w0gauss, wgauss, degauss1, dosef, & ef1, phase_space, lambda, gamma REAL(DP), EXTERNAL :: dos_ef, efermig character(len=80) :: filelph CHARACTER(len=256) :: file_elphmat ! COMPLEX(DP) :: el_ph_sum (3*nat,3*nat), dyn_corr(3*nat,3*nat) INTEGER, EXTERNAL :: find_free_unit CHARACTER(LEN=6) :: int_to_char DO irr=1,nirr IF (.NOT.done_elph(irr)) RETURN ENDDO nmodes=3*nat filelph=TRIM(fildyn)//'.elph.'//TRIM(int_to_char(current_iq)) ! parallel case: only first node writes IF ( ionode ) THEN ! iuelph = find_free_unit() OPEN (unit = iuelph, file = TRIM(filelph), status = 'unknown', err = & 100, iostat = ios) REWIND (iuelph) ELSE iuelph = 0 ! END IF 100 CONTINUE CALL mp_bcast(ios,ionode_id,intra_image_comm) CALL errore ('elphsum_simple', 'opening file '//filelph, ABS (ios) ) IF (ionode) THEN WRITE (iuelph, '(3f15.8,2i8)') xq, nsig, 3 * nat WRITE (iuelph, '(6e14.6)') (w2 (nu) , nu = 1, nmodes) ENDIF ngauss1=0 DO isig = 1, el_ph_nsigma ! degauss1 = 0.01 * isig degauss1 = el_ph_sigma * isig el_ph_sum(:,:) = (0.d0, 0.d0) phase_space = 0.d0 ! ! Recalculate the Fermi energy Ef=ef1 and the DOS at Ef, dosef = N(Ef) ! for this gaussian broadening ! ! Note that the weights of k+q points must be set to zero for the ! following call to yield correct results ! ef1 = efermig (et, nbnd, nks, nelec, wk, degauss1, el_ph_ngauss, 0, isk) dosef = dos_ef (el_ph_ngauss, degauss1, ef1, et, wk, nks, nbnd) ! N(Ef) is the DOS per spin, not summed over spin dosef = dosef / 2.d0 ! ! Sum over bands with gaussian weights ! DO ik = 1, nksq ! ! see subroutine elphel for the logic of indices ! ikk = ikks(ik) ikq = ikqs(ik) DO ibnd = 1, nbnd w0g1 = w0gauss ( (ef1 - et (ibnd, ikk) ) / degauss1, ngauss1) & / degauss1 DO jbnd = 1, nbnd w0g2 = w0gauss ( (ef1 - et (jbnd, ikq) ) / degauss1, ngauss1) & / degauss1 ! note that wk(ikq)=wk(ikk) weight = wk (ikk) * w0g1 * w0g2 DO jpert = 1, 3 * nat DO ipert = 1, 3 * nat el_ph_sum (ipert, jpert) = el_ph_sum (ipert, jpert) + weight * & CONJG (el_ph_mat (jbnd, ibnd, ik, ipert) ) * & el_ph_mat (jbnd, ibnd, ik, jpert) ENDDO ENDDO phase_space = phase_space+weight ENDDO ENDDO ENDDO ! el_ph_sum(mu,nu)=\sum_k\sum_{i,j}[ ! x ! x \delta(e_{k,i}-Ef) \delta(e_{k+q,j} ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( el_ph_sum , inter_pool_comm ) call mp_sum ( phase_space , inter_pool_comm ) ! ! symmetrize el_ph_sum(mu,nu) : it transforms as the dynamical matrix ! CALL symdyn_munu_new (el_ph_sum, u, xq, s, invs, rtau, irt, at, & bg, nsymq, nat, irotmq, minus_q) ! WRITE (stdout, *) WRITE (stdout, 9000) degauss1, ngauss1 WRITE (stdout, 9005) dosef, ef1 * rytoev WRITE (stdout, 9006) phase_space IF (ionode) THEN WRITE (iuelph, 9000) degauss1, ngauss1 WRITE (iuelph, 9005) dosef, ef1 * rytoev ENDIF DO nu = 1, nmodes gamma = 0.d0 DO mu = 1, 3 * nat DO vu = 1, 3 * nat gamma = gamma + DBLE (CONJG (dyn (mu, nu) ) * el_ph_sum (mu, vu)& * dyn (vu, nu) ) ENDDO ENDDO gamma = pi * gamma / 2.d0 ! ! the factor 2 comes from the factor sqrt(hbar/2/M/omega) that appears ! in the definition of the electron-phonon matrix element g ! The sqrt(1/M) factor is actually hidden into the normal modes ! ! gamma = \pi \sum_k\sum_{i,j} \delta(e_{k,i}-Ef) \delta(e_{k+q,j}-Ef) ! | \sum_mu z(mu,nu) |^2 ! where z(mu,nu) is the mu component of normal mode nu (z = dyn) ! gamma(nu) is the phonon linewidth of mode nu ! ! The factor N(Ef)^2 that appears in most formulations of el-ph interact ! is absent because we sum, not average, over the Fermi surface. ! The factor 2 is provided by the sum over spins ! IF (SQRT (ABS (w2 (nu) ) ) > eps) THEN ! lambda is the adimensional el-ph coupling for mode nu: ! lambda(nu)= gamma(nu)/(pi N(Ef) \omega_{q,nu}^2) lambda = gamma / pi / w2 (nu) / dosef ELSE lambda = 0.d0 ENDIF WRITE (stdout, 9010) nu, lambda, gamma * ry_to_gHz IF (ionode) WRITE (iuelph, 9010) nu, lambda, gamma * ry_to_gHz IF (qplot) gamma_disp(nu,isig,current_iq) = gamma * ry_to_gHz ENDDO ENDDO 9000 FORMAT(5x,'Gaussian Broadening: ',f7.3,' Ry, ngauss=',i4) 9005 FORMAT(5x,'DOS =',f10.6,' states/spin/Ry/Unit Cell at Ef=', & & f10.6,' eV') 9006 FORMAT(5x,'double delta at Ef =',f10.6) 9010 FORMAT(5x,'lambda(',i5,')=',f8.4,' gamma=',f8.2,' GHz') ! ! IF (ionode) CLOSE (unit = iuelph) RETURN ! call star_q(x_q(1,iq), at, bg, nsym , s , invs , nq, sxq, & ! isq, imq, .FALSE. ) END SUBROUTINE elphsum_simple !----------------------------------------------------------------------- FUNCTION dos_ef (ngauss, degauss, ef, et, wk, nks, nbnd) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE mp_pools, ONLY : inter_pool_comm USE mp, ONLY : mp_sum IMPLICIT NONE REAL(DP) :: dos_ef INTEGER :: ngauss, nbnd, nks REAL(DP) :: et (nbnd, nks), wk (nks), ef, degauss ! INTEGER :: ik, ibnd REAL(DP), EXTERNAL :: w0gauss ! ! Compute DOS at E_F (states per Ry per unit cell) ! dos_ef = 0.0d0 DO ik = 1, nks DO ibnd = 1, nbnd dos_ef = dos_ef + wk (ik) * w0gauss ( (et (ibnd, ik) - ef) & / degauss, ngauss) / degauss ENDDO ENDDO ! ! Collects partial sums on k-points from all pools ! CALL mp_sum ( dos_ef, inter_pool_comm ) ! RETURN END FUNCTION dos_ef !a2F subroutine lint ( nsym, s, minus_q, at, bg, npk, k1,k2,k3, & nk1,nk2,nk3, nks, xk, kunit, nkBZ, eqBZ, sBZ) !----------------------------------------------------------------------- ! ! Find which k-points of a uniform grid are in the IBZ ! use kinds, only : DP implicit none integer, intent (IN) :: nks, nsym, s(3,3,48), npk, k1, k2, k3, & nk1, nk2, nk3, kunit, nkBZ logical, intent (IN) :: minus_q real(kind=DP), intent(IN):: at(3,3), bg(3,3), xk(3,npk) integer, INTENT(OUT) :: eqBZ(nkBZ), sBZ(nkBZ) ! real(kind=DP) :: xkr(3), deltap(3), deltam(3) real(kind=DP), parameter:: eps=1.0d-5 real(kind=DP), allocatable :: xkg(:,:), xp(:,:) integer :: i,j,k, ns, n, nk integer :: nkh ! ! Re-generate a uniform grid of k-points xkg ! allocate (xkg( 3,nkBZ)) ! if(kunit < 1 .or. kunit > 2) call errore('lint','bad kunit value',kunit) ! ! kunit=2: get only "true" k points, not k+q points, from the list ! nkh = nks/kunit allocate (xp(3,nkh)) if (kunit == 1) then xp(:,1:nkh) = xk(:,1:nkh) else do j=1,nkh xp(:,j) = xk(:,2*j-1) enddo end if do i=1,nk1 do j=1,nk2 do k=1,nk3 n = (k-1) + (j-1)*nk3 + (i-1)*nk2*nk3 + 1 xkg(1,n) = dble(i-1)/nk1 + dble(k1)/2/nk1 xkg(2,n) = dble(j-1)/nk2 + dble(k2)/2/nk2 xkg(3,n) = dble(k-1)/nk3 + dble(k3)/2/nk3 end do end do end do call cryst_to_cart (nkh,xp,at,-1) do nk=1,nkBZ do n=1,nkh do ns=1,nsym do i=1,3 xkr(i) = s(i,1,ns) * xp(1,n) + & s(i,2,ns) * xp(2,n) + & s(i,3,ns) * xp(3,n) end do do i=1,3 deltap(i) = xkr(i)-xkg(i,nk) - nint (xkr(i)-xkg(i,nk) ) deltam(i) = xkr(i)+xkg(i,nk) - nint (xkr(i)+xkg(i,nk) ) end do if ( sqrt ( deltap(1)**2 + & deltap(2)**2 + & deltap(3)**2 ) < eps .or. ( minus_q .and. & sqrt ( deltam(1)**2 + & deltam(2)**2 + & deltam(3)**2 ) < eps ) ) then eqBZ(nk) = n sBZ(nk) = ns go to 15 end if end do end do call errore('lint','cannot locate k point xk',nk) 15 continue end do do n=1,nkh do nk=1,nkBZ if (eqBZ(nk) == n) go to 20 end do ! this failure of the algorithm may indicate that the displaced grid ! (with k1,k2,k3.ne.0) does not have the full symmetry of the lattice call errore('lint','cannot remap grid on k-point list',n) 20 continue end do deallocate(xkg) deallocate(xp) return end subroutine lint PHonon/PH/deallocate_part.f900000644000175000017500000000137712341332530014315 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------- subroutine deallocate_part() !----------===============------------------------- USE partial, ONLY : comp_irr, done_irr, atomo USE el_phon, ONLY : done_elph, comp_elph IMPLICIT NONE if (allocated(comp_irr)) deallocate (comp_irr) if (allocated(done_irr)) deallocate (done_irr) if (allocated(comp_elph)) deallocate (comp_elph) if (allocated(done_elph)) deallocate (done_elph) if (allocated(atomo)) deallocate (atomo) return end subroutine deallocate_part PHonon/PH/addusddens.f900000644000175000017500000001674312341332530013313 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusddens (drhoscf, dbecsum, mode0, npe, iflag) !---------------------------------------------------------------------- ! ! This routine adds to the change of the charge and of the ! magnetization densities the part due to the US augmentation. ! It assumes that the array dbecsum has already accumulated the ! change of the becsum term. It calculates Eq. B31 of Ref [1]. ! If called from drho (iflag=1), dbecsum and drhoscf contain the ! orthogonalization contribution to the change of the wavefunctions ! and the terms with alphasum and becsum are added. If called ! from solve_* (iflag=0) drhoscf and dbecsum contain the contribution ! of the solution of the linear system and the terms due to alphasum ! and becsum are not added. In this case the change of the charge ! calculated by drho (called \Delta \rho in [1]) is read from file ! and added. The contribution of the change of ! the Fermi energy is not calculated here but added later by ef_shift. ! [1] PRB 64, 235118 (2001). ! ! USE kinds, only : DP use fft_base, only: dfftp use fft_interfaces, only: invfft USE gvect, ONLY : gg, ngm, nl, g, eigts1, eigts2, eigts3, mill USE uspp, ONLY : okvan, becsum USE cell_base, ONLY : tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE wavefunctions_module, ONLY: psic USE buffers, ONLY : get_buffer USE uspp_param, ONLY: upf, lmaxq, nh, nhm USE paw_variables, ONLY : okpaw USE modes, ONLY : u USE qpoint, ONLY : xq, eigqts USE phus, ONLY : becsumort, alphasum USE units_ph, ONLY : iudrhous, lrdrhous USE control_ph, ONLY : lgamma USE noncollin_module, ONLY : nspin_mag implicit none ! ! the dummy variables ! integer :: iflag, npe ! input: if zero does not compute drho ! input: the number of perturbations complex(DP) :: drhoscf (dfftp%nnr, nspin_mag, npe), & dbecsum (nhm*(nhm+1)/2, nat, nspin_mag, npe) ! inp/out: change of the charge density !input: sum over kv of bec integer :: mode0 ! input:the mode of the representation ! ! here the local variables ! integer :: ig, na, nt, ih, jh, mu, mode, ipert, is, ijh ! counter on G vectors ! counter on atoms ! counter on atomic type ! counter on beta functions ! counter on beta functions ! counter on r vectors ! pointer on modes ! pointer on the mode ! counter on perturbations ! counter on spin ! counter on combined beta functions real(DP), allocatable :: qmod (:), qpg (:,:), ylmk0 (:,:) ! the modulus of q+G ! the values of q+G ! the spherical harmonics complex(DP) :: fact, zsum, bb, alpha, alpha_0, u1, u2, u3 ! auxiliary variables complex(DP), allocatable :: sk (:), qgm(:), drhous (:,:), aux (:,:,:) ! the structure factor ! q_lm(G) ! contain the charge of drho ! auxiliary variable for drho(G) if (.not.okvan) return call start_clock ('addusddens') allocate (aux( ngm , nspin_mag , npe)) allocate (sk ( ngm)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm( ngm)) allocate (qmod( ngm)) if (.not.lgamma) allocate (qpg( 3 , ngm)) ! WRITE( stdout,*) aux, ylmk0, qmod ! ! And then we compute the additional charge in reciprocal space ! if (.not.lgamma) then call setqmod (ngm, xq, g, qmod, qpg) call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo else call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo endif fact = cmplx (0.d0, - tpiba, kind=DP) aux(:,:,:) = (0.d0, 0.d0) do nt = 1, ntyp if (upf(nt)%tvanp ) then ijh = 0 do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) ijh = ijh + 1 do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) ! ! calculate the structure factor ! do ig = 1, ngm sk (ig) = eigts1 (mill(1,ig), na) * & eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) * & eigqts (na) * qgm (ig) enddo ! ! And qgmq and becp and dbecq ! do ipert = 1, npe do is = 1, nspin_mag mode = mode0 + ipert if (iflag==1) then zsum = dbecsum (ijh, na, is, ipert) else zsum = 2.0_DP*dbecsum (ijh, na, is, ipert) endif u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) if (abs(u1) + abs(u2) + abs(u3) .gt.1d-12 .and. & iflag.eq.1) then bb = becsum (ijh, na, is) zsum = zsum + & ( alphasum (ijh, 1, na, is) * u1 & + alphasum (ijh, 2, na, is) * u2 & + alphasum (ijh, 3, na, is) * u3) IF (okpaw) becsumort(ijh,na,is,mode) = zsum u1 = u1 * fact u2 = u2 * fact u3 = u3 * fact alpha_0 = xq(1)*u1 + xq(2)*u2 + xq(3)*u3 do ig = 1, ngm alpha = alpha_0 + & g(1,ig)*u1 + g(2,ig)*u2 + g(3,ig)*u3 aux(ig,is,ipert) = aux(ig,is,ipert) + & (zsum + alpha*bb) * sk(ig) enddo else call zaxpy (ngm, zsum, sk, 1, aux(1,is,ipert), 1) IF (okpaw.and.iflag==1) & becsumort(ijh,na,is,mode) = zsum endif enddo enddo endif enddo enddo enddo endif enddo ! ! convert aux to real space ! do ipert = 1, npe mu = mode0 + ipert do is = 1, nspin_mag psic(:) = (0.d0, 0.d0) do ig = 1, ngm psic (nl (ig) ) = aux (ig, is, ipert) enddo CALL invfft ('Dense', psic, dfftp) call daxpy (2*dfftp%nnr, 1.0_DP, psic, 1, drhoscf(1,is,ipert), 1) enddo enddo if (.not.lgamma) deallocate (qpg) deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (sk) deallocate (aux) if (iflag == 0) then allocate (drhous( dfftp%nnr, nspin_mag)) do ipert = 1, npe mu = mode0 + ipert call get_buffer (drhous, lrdrhous, iudrhous, mu) call daxpy (2*dfftp%nnr*nspin_mag, 1.d0, drhous, 1, drhoscf(1,1,ipert), 1) end do deallocate (drhous) end if call stop_clock ('addusddens') return end subroutine addusddens PHonon/PH/set_small_group_of_q.f900000644000175000017500000001213312341332530015365 0ustar mbamba! ! Copyright (C) 2008-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE set_small_group_of_q(nsymq, invsymq, minus_q) !----------------------------------------------------------------------- ! ! This routine is a driver that sets the small group of q. It rotates ! the matrices s so that the first nsymq elements are the small group ! of q, and tells to the colling code is minus_q is true. ! It deals also with the case modenum /= 0 ! USE kinds, ONLY : DP USE cell_base, ONLY : at, bg USE ions_base, ONLY : nat, tau USE symm_base, ONLY : s, nsym, ftau, irt, time_reversal USE control_flags, ONLY : modenum USE qpoint, ONLY : xq USE symm_base, ONLY : copy_sym, d1, d2, d3, inverse_s, s_axis_to_cart USE paw_variables, ONLY : okpaw IMPLICIT NONE INTEGER, INTENT(INOUT) :: nsymq LOGICAL, INTENT(INOUT) :: minus_q, invsymq ! REAL(DP), ALLOCATABLE :: rtau(:,:,:) LOGICAL :: sym(48) sym(1:nsym)=.true. call smallg_q (xq, modenum, at, bg, nsym, s, ftau, sym, minus_q) IF ( .not. time_reversal ) minus_q = .false. IF (modenum /= 0) THEN ! ! in this case remove also the symmetries that do not send the mode ! in itself ! ALLOCATE(rtau (3, 48, nat)) CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) CALL mode_group (modenum, xq, at, bg, nat, nsym, s, irt, minus_q, & rtau, sym) DEALLOCATE(rtau) ENDIF nsymq = copy_sym ( nsym, sym ) call inverse_s ( ) ! ! check if inversion (I) is a symmetry. If so, there should be nsymq/2 ! symmetries without inversion, followed by nsymq/2 with inversion ! Since identity is always s(:,:,1), inversion should be s(:,:,1+nsymq/2) ! invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) ) ! ! Since the order of the s matrices is changed we need to recalculate: ! call s_axis_to_cart ( ) IF (okpaw) CALL d_matrix(d1,d2,d3) RETURN END SUBROUTINE set_small_group_of_q ! !----------------------------------------------------------------------- subroutine smallg_q (xq, modenum, at, bg, nrot, s, ftau, sym, minus_q) !----------------------------------------------------------------------- ! ! This routine selects, among the symmetry matrices of the point group ! of a crystal, the symmetry operations which leave q unchanged. ! Furthermore it checks if one of the above matrices send q --> -q+G. ! In this case minus_q is set true. ! ! input-output variables ! USE kinds, ONLY : DP implicit none real(DP), parameter :: accep = 1.e-5_dp real(DP), intent(in) :: bg (3, 3), at (3, 3), xq (3) ! input: the reciprocal lattice vectors ! input: the direct lattice vectors ! input: the q point of the crystal integer, intent(in) :: s (3, 3, 48), nrot, ftau (3, 48), modenum ! input: the symmetry matrices ! input: number of symmetry operations ! input: fft grid dimension (units for ftau) ! input: fractionary translation of each symmetr ! input: main switch of the program, used for ! q<>0 to restrict the small group of q ! to operation such that Sq=q (exactly, ! without G vectors) when iswitch = -3. logical, intent(inout) :: sym (48), minus_q ! input-output: .true. if symm. op. S q = q + G ! output: .true. if there is an op. sym.: S q = - q + G ! ! local variables ! real(DP) :: aq (3), raq (3), zero (3) ! q vector in crystal basis ! the rotated of the q vector ! the zero vector integer :: irot, ipol, jpol ! counter on symmetry op. ! counter on polarizations ! counter on polarizations logical :: eqvect ! logical function, check if two vectors are equa ! ! return immediately (with minus_q=.true.) if xq=(0,0,0) ! minus_q = .true. if ( (xq (1) == 0.d0) .and. (xq (2) == 0.d0) .and. (xq (3) == 0.d0) ) & return ! ! Set to zero some variables ! minus_q = .false. zero(:) = 0.d0 ! ! Transform xq to the crystal basis ! aq = xq call cryst_to_cart (1, aq, at, - 1) ! ! Test all symmetries to see if this operation send Sq in q+G or in -q+G ! do irot = 1, nrot if (.not.sym (irot) ) goto 100 raq(:) = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq(ipol) = raq(ipol) + DBLE( s(ipol,jpol,irot) ) * aq( jpol) enddo enddo sym (irot) = eqvect (raq, aq, zero, accep) ! ! if "iswitch.le.-3" (modenum.ne.0) S must be such that Sq=q exactly ! ! if (modenum.ne.0 .and. sym(irot) ) then do ipol = 1, 3 sym(irot) = sym(irot) .and. (abs(raq(ipol)-aq(ipol)) < 1.0d-5) enddo endif ! if (.not.minus_q) then if (sym(irot).and..not.minus_q) then raq = - raq minus_q = eqvect (raq, aq, zero, accep) endif 100 continue enddo ! ! if "iswitch.le.-3" (modenum.ne.0) time reversal symmetry is not included ! ! if (modenum.ne.0) minus_q = .false. ! return end subroutine smallg_q PHonon/PH/q_points.f900000644000175000017500000000716112341332530013023 0ustar mbamba! ! Copyright (C) 2001-2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !------------------------------------------------ SUBROUTINE q_points ( ) !----------========------------------------------ USE kinds, only : dp USE io_global, ONLY : stdout, ionode, ionode_id USE disp, ONLY : nq1, nq2, nq3, x_q, nqs, lgamma_iq USE output, ONLY : fildyn USE symm_base, ONLY : nsym, s, time_reversal, t_rev, invs USE cell_base, ONLY : at, bg USE control_ph, ONLY : search_sym USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast implicit none integer :: i, iq, ierr, iudyn = 26 logical :: exist_gamma, check, skip_equivalence=.FALSE. logical, external :: check_q_points_sym real(DP), allocatable :: xq(:,:), wq(:) INTEGER :: nqmax ! ! calculate the Monkhorst-Pack grid ! if( nq1 <= 0 .or. nq2 <= 0 .or. nq3 <= 0 ) & call errore('q_points','nq1 or nq2 or nq3 <= 0',1) nqmax= nq1 * nq2 * nq3 allocate (wq(nqmax)) allocate (xq(3,nqmax)) call kpoint_grid( nsym, time_reversal, skip_equivalence, s, t_rev, bg, nqmax,& 0,0,0, nq1,nq2,nq3, nqs, xq, wq ) allocate(x_q(3,nqs)) allocate(lgamma_iq(nqs)) x_q(:,:)=xq(:,1:nqs) deallocate (xq) deallocate (wq) ! ! Check if the Gamma point is one of the points and put ! it in the first position (it should already be the first) ! exist_gamma = .false. do iq = 1, nqs if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then exist_gamma = .true. if (iq .ne. 1) then do i = 1, 3 x_q(i,iq) = x_q(i,1) x_q(i,1) = 0.0_dp end do end if end if end do lgamma_iq=.FALSE. lgamma_iq(1)=.TRUE. ! ! Write the q points in the output ! write(stdout, '(//5x,"Dynamical matrices for (", 2(i2,","),i2,") & & uniform grid of q-points")') nq1, nq2, nq3 write(stdout, '(5x,"(",i4,"q-points):")') nqs write(stdout, '(5x," N xq(1) xq(2) xq(3) " )') do iq = 1, nqs write(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq) end do ! IF ( .NOT. exist_gamma) & CALL errore('q_points','Gamma is not a q point',1) ! ! Check that the q point grid is compatible with the symmetry. ! If this test is not passed, q2r will stop in any case. ! IF (search_sym) THEN check=check_q_points_sym(nqs, x_q, at, bg, nsym, s, invs, nq1, nq2, nq3) IF (.NOT.check) THEN WRITE(stdout, '(/,5x,"This q-mesh breaks symmetry!")') WRITE(stdout, '(5x,"Try to choose different nq1, nq2, nq3")') WRITE(stdout, '(5x,"You can also continue by setting & &search_sym=.false.")') WRITE(stdout, '(5x,"but be careful because q2r will not work")') CALL errore('q_points', 'q-mesh breaks symmetry', 1) ENDIF ENDIF ! ! ... write the information on the grid of q-points to file ! IF (ionode) & OPEN (unit=iudyn, file=TRIM(fildyn)//'0', status='unknown', iostat=ierr) CALL mp_bcast(ierr, ionode_id, intra_image_comm) IF ( ierr > 0 ) CALL errore ('q_points','cannot open file ' & & // TRIM(fildyn) // '0', ierr) IF (ionode) THEN WRITE (iudyn, '(3i4)' ) nq1, nq2, nq3 WRITE (iudyn, '( i4)' ) nqs DO iq = 1, nqs WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq) END DO CLOSE (unit=iudyn) END IF return end subroutine q_points ! PHonon/PH/dgradcorr.f900000644000175000017500000002671512341332530013144 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------- subroutine dgradcorr (rho, grho, dvxc_rr, dvxc_sr, dvxc_ss, & dvxc_s, xq, drho, nrxx, nspin, nspin0, nl, ngm, g, alat, dvxc) ! =================== !-------------------------------------------------------------------- ! Add Gradient Correction contribution to dvxc ! LSDA is allowed. ADC (September 1999) ! noncollinear is allowed. ADC (June 2007) ! USE kinds, ONLY : DP USE gc_ph, ONLY : gmag, vsgga, segni USE noncollin_module, ONLY : noncolin USE spin_orb, ONLY : domag implicit none ! integer :: nrxx, ngm, nl (ngm), & nspin, nspin0 real(DP) :: rho (nrxx, nspin), grho (3, nrxx, nspin0), & dvxc_rr(nrxx, nspin0, nspin0), dvxc_sr (nrxx, nspin0, nspin0), & dvxc_ss (nrxx,nspin0, nspin0), dvxc_s (nrxx, nspin0, nspin0),& g (3, ngm), xq(3), alat complex(DP) :: drho (nrxx, nspin), dvxc (nrxx, nspin) real(DP), parameter :: epsr = 1.0d-6, epsg = 1.0d-10 real(DP) :: grho2, seg, seg0, amag complex(DP) :: s1, fact, term complex(DP) :: a (2, 2, 2), b (2, 2, 2, 2), c (2, 2, 2), & ps (2, 2), ps1 (3, 2, 2), ps2 (3, 2, 2, 2) complex(DP), allocatable :: gdrho (:,:,:), h (:,:,:), dh (:) complex(DP), allocatable :: gdmag (:,:,:), dvxcsave(:,:), vgg(:,:) complex(DP), allocatable :: drhoout(:,:) real(DP), allocatable :: rhoout(:,:) integer :: k, ipol, jpol, is, js, ks, ls ! write(6,*) 'enter dgradcor' ! do k=2,2 ! write(6,'(3f20.5)') rho(k,1), drho(k,1), dvxc(k,1) ! enddo if (noncolin.and.domag) then allocate (gdmag(3, nrxx, nspin)) allocate (dvxcsave(nrxx, nspin)) allocate (vgg(nrxx, nspin0)) dvxcsave=dvxc dvxc=(0.0_dp,0.0_dp) endif allocate (rhoout( nrxx, nspin0)) allocate (drhoout( nrxx, nspin0)) allocate (gdrho( 3, nrxx, nspin0)) allocate (h( 3, nrxx, nspin0)) allocate (dh( nrxx)) h (:, :, :) = (0.d0, 0.d0) if (noncolin.and.domag) then do is = 1, nspin call qgradient (xq, nrxx, & drho (1, is), ngm, g, nl, alat, gdmag (1, 1, is) ) enddo DO is=1,nspin0 IF (is==1) seg0=0.5_dp IF (is==2) seg0=-0.5_dp rhoout(:,is) = 0.5_dp*rho(:,1) drhoout(:,is) = 0.5_dp*drho(:,1) DO ipol=1,3 gdrho(ipol,:,is) = 0.5_dp*gdmag(ipol,:,1) ENDDO DO k=1,nrxx seg=seg0*segni(k) amag=sqrt(rho(k,2)**2+rho(k,3)**2+rho(k,4)**2) IF (amag>1.d-12) THEN rhoout(k,is) = rhoout(k,is)+seg*amag DO jpol=2,4 drhoout(k,is) = drhoout(k,is)+seg*rho(k,jpol)* & drho(k,jpol)/amag END DO DO ipol=1,3 fact=(0.0_dp,0.0_dp) DO jpol=2,4 fact=fact+rho(k,jpol)*drho(k,jpol) END DO DO jpol=2,4 gdrho(ipol,k,is) = gdrho(ipol,k,is)+ seg*( & drho(k,jpol)*gmag(ipol,k,jpol)+ & rho(k,jpol)*gdmag(ipol,k,jpol))/amag & -seg*(rho(k,jpol)*gmag(ipol,k,jpol)*fact)/amag**3 END DO END DO END IF END DO END DO ELSE DO is = 1, nspin0 CALL qgradient (xq, nrxx, & drho (1, is), ngm, g, nl, alat, gdrho (1, 1, is) ) rhoout(:,is)=rho(:,is) drhoout(:,is)=drho(:,is) ENDDO ENDIF ! write(6,*) 'rhoout,gdrho' ! do k=2,2 ! write(6,'(3f20.5)') rhoout(k,1), drhoout(k,1), grho(3,k,1), gdrho(3,k,1) ! write(6,'(3f20.5)') rhoout(k,2), drhoout(k,2), grho(3,k,2), gdrho(3,k,2) ! enddo ! write(6,*) 'done rhoout,gdrho' do k = 1, nrxx grho2 = grho(1, k, 1)**2 + grho(2, k, 1)**2 + grho(3, k, 1)**2 if (nspin == 1) then ! ! LDA case ! if (abs (rho (k, 1) ) > epsr .and. grho2 > epsg) then s1 = grho (1, k, 1) * gdrho (1, k, 1) + & grho (2, k, 1) * gdrho (2, k, 1) + & grho (3, k, 1) * gdrho (3, k, 1) ! ! linear variation of the first term ! dvxc (k, 1) = dvxc (k, 1) + dvxc_rr (k, 1, 1) * drho (k, 1) & + dvxc_sr (k, 1, 1) * s1 do ipol = 1, 3 h (ipol, k, 1) = (dvxc_sr(k, 1, 1) * drho(k, 1) + & dvxc_ss(k, 1, 1) * s1 )*grho(ipol, k, 1) + & dvxc_s (k, 1, 1) * gdrho (ipol, k, 1) enddo else do ipol = 1, 3 h (ipol, k, 1) = (0.d0, 0.d0) enddo endif else ! ! LSDA case ! ps (:,:) = (0.d0, 0.d0) do is = 1, nspin0 do js = 1, nspin0 do ipol = 1, 3 ps1(ipol, is, js) = drhoout (k, is) * grho (ipol, k, js) ps(is, js) = ps(is, js) + grho(ipol,k,is)*gdrho(ipol,k,js) enddo do ks = 1, nspin0 if (is == js .and. js == ks) then a (is, js, ks) = dvxc_sr (k, is, is) c (is, js, ks) = dvxc_sr (k, is, is) else if (is == 1) then a (is, js, ks) = dvxc_sr (k, 1, 2) else a (is, js, ks) = dvxc_sr (k, 2, 1) endif if (js == 1) then c (is, js, ks) = dvxc_sr (k, 1, 2) else c (is, js, ks) = dvxc_sr (k, 2, 1) endif endif do ipol = 1, 3 ps2 (ipol, is, js, ks) = ps (is, js) * grho (ipol, k, ks) enddo do ls = 1, nspin0 if (is == js .and. js == ks .and. ks == ls) then b (is, js, ks, ls) = dvxc_ss (k, is, is) else if (is == 1) then b (is, js, ks, ls) = dvxc_ss (k, 1, 2) else b (is, js, ks, ls) = dvxc_ss (k, 2, 1) endif endif enddo enddo enddo enddo do is = 1, nspin0 do js = 1, nspin0 dvxc (k, is) = dvxc (k, is) + dvxc_rr (k,is,js)*drhoout(k, js) do ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & dvxc_s (k, is, js) * gdrho(ipol, k, js) enddo do ks = 1, nspin0 dvxc (k, is) = dvxc (k, is) + a (is, js, ks) * ps (js, ks) do ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & c (is, js, ks) * ps1 (ipol, js, ks) enddo do ls = 1, nspin0 do ipol = 1, 3 h (ipol, k, is) = h (ipol, k, is) + & b (is, js, ks, ls) * ps2 (ipol, js, ks, ls) enddo enddo enddo enddo enddo endif enddo ! linear variation of the second term do is = 1, nspin0 call qgrad_dot (xq, nrxx, h (1, 1, is), ngm, g, nl, alat, dh) do k = 1, nrxx dvxc (k, is) = dvxc (k, is) - dh (k) enddo enddo IF (noncolin.AND.domag) THEN DO is=1,nspin0 vgg(:,is)=dvxc(:,is) ENDDO dvxc=dvxcsave DO k=1,nrxx dvxc(k,1)=dvxc(k,1)+0.5d0*(vgg(k,1)+vgg(k,2)) amag=sqrt(rho(k,2)**2+rho(k,3)**2+rho(k,4)**2) IF (amag.GT.1.d-12) THEN DO is=2,4 term=(0.0_dp,0.0_dp) DO jpol=2,4 term=term+rho(k,jpol)*drho(k,jpol) ENDDO term=term*rho(k,is)/amag**2 dvxc(k,is)=dvxc(k,is)+0.5d0*segni(k)*((vgg(k,1)-vgg(k,2)) & *rho(k,is)+vsgga(k)*(drho(k,is)-term))/amag ENDDO ENDIF ENDDO ENDIF ! do k=2,2 ! write(6,'(3f20.5)') rho(k,1), drho(k,1), dvxc(k,1) ! enddo ! write(6,*) 'exit dgradcor' deallocate (dh) deallocate (h) deallocate (gdrho) deallocate (rhoout) deallocate (drhoout) if (noncolin.and.domag) then deallocate (gdmag) deallocate (dvxcsave) deallocate (vgg) endif return end subroutine dgradcorr ! !-------------------------------------------------------------------- subroutine qgradient (xq, nrxx, a, ngm, g, nl, alat, ga) !-------------------------------------------------------------------- ! Calculates ga = \grad a in R-space (a is also in R-space) use control_flags, ONLY : gamma_only USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : nlm !gamma_only is disregarded for phonon calculations USE kinds, only : DP USE constants, ONLY: tpi implicit none integer :: nrxx, ngm, nl (ngm) complex(DP) :: a (nrxx), ga (3, nrxx) real(DP) :: g (3, ngm), alat, xq (3) integer :: n, ipol real(DP) :: tpiba complex(DP), allocatable :: aux (:), gaux (:) allocate (gaux( nrxx)) allocate (aux ( nrxx)) tpiba = tpi / alat ! bring a(r) to G-space, a(G) ... aux (:) = a(:) CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... do ipol = 1, 3 gaux (:) = (0.d0, 0.d0) do n = 1, ngm gaux(nl(n)) = CMPLX(0.d0, xq (ipol) + g (ipol, n),kind=DP) * aux (nl(n)) if (gamma_only) gaux( nlm(n) ) = conjg( gaux( nl(n) ) ) enddo ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', gaux, dfftp) ! ...and add the factor 2\pi/a missing in the definition of q+G do n = 1, nrxx ga (ipol, n) = gaux (n) * tpiba enddo enddo deallocate (aux) deallocate (gaux) return end subroutine qgradient !-------------------------------------------------------------------- subroutine qgrad_dot (xq, nrxx, a, ngm, g, nl, alat, da) !-------------------------------------------------------------------- ! Calculates da = \sum_i \grad_i a_i in R-space use control_flags, only : gamma_only USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : nlm !gamma_only is disregarded for phonon calculations USE kinds, only : DP USE constants, ONLY: tpi implicit none integer :: nrxx, ngm, nl (ngm) complex(DP) :: a (3, nrxx), da (nrxx) real(DP) :: xq (3), g (3, ngm), alat integer :: n, ipol real(DP) :: tpiba complex(DP), allocatable :: aux (:) allocate (aux (nrxx)) tpiba = tpi / alat da(:) = (0.d0, 0.d0) do ipol = 1, 3 ! copy a(ipol,r) to a complex array... do n = 1, nrxx aux (n) = a (ipol, n) enddo ! bring a(ipol,r) to G-space, a(G) ... CALL fwfft ('Dense', aux, dfftp) ! multiply by i(q+G) to get (\grad_ipol a)(q+G) ... do n = 1, ngm da (nl(n)) = da (nl(n)) + & CMPLX(0.d0, xq (ipol) + g (ipol, n),kind=DP) * aux(nl(n)) enddo enddo if (gamma_only) then ! do n = 1, ngm ! da( nlm(n) ) = conjg( da( nl(n) ) ) ! end do ! end if ! bring back to R-space, (\grad_ipol a)(r) ... CALL invfft ('Dense', da, dfftp) ! ...add the factor 2\pi/a missing in the definition of q+G and sum da (:) = da (:) * tpiba deallocate (aux) return end subroutine qgrad_dot PHonon/PH/ramanm.f900000644000175000017500000000264512341332530012444 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! MODULE ramanm ! USE kinds, ONLY : dp ! SAVE ! REAL (dp) :: eth_rps, eth_ns REAL (DP), ALLOCATABLE :: ramtns (:,:,:,:) ! raman tensor (3, 3, 3, nat) REAL (DP) :: eloptns (3,3,3), dek ! electro-optic tensor ! delta_xk used for wavefunctions derivation LOGICAL :: lraman, elop, done_lraman=.FALSE., done_elop=.FALSE. INTEGER :: iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2 ! unit for chi-wavefuntion ! unit for the second derivative of the wavefunction ! unit for nscf part of the potential in scf calc. ! length of chi-wavefunction record ! length of iud2w record ! length of iuba2 record INTEGER :: jab(3,3), a1j(6), a2j(6) ! 1-D index defining a 3x3 symmetric tensor ! a1j and a2j are the two components of the ! symmetric tensor defined by jab(3,3) ! ! When dealing with a 3x3 symmetric tensor A2(i,j), the program considers a ! 6-components vector A1(k) whose components are defined by jab, a1j, a2j ! --common variables-- in the following way: A1(jab(i,j)) = A2(i,j); ! or A2(a1j(k),a2j(k)) = A2(a2j(k),a1j(k)) = A1(k) ! data jab /1, 4, 6, 4, 2, 5, 6, 5, 3/ data a1j /1, 2, 3, 1, 2, 1 / data a2j /1, 2, 3, 2, 3, 3 / ! END MODULE ramanm PHonon/PH/check_restart_recover.f900000644000175000017500000000152012341332530015526 0ustar mbamba! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE check_restart_recover(exst_recover, exst_restart) USE io_files, ONLY : seqopn IMPLICIT NONE INTEGER :: iunrec, iunres LOGICAL :: exst_recover, exst_restart iunrec = 99 iunres = 98 CALL seqopn (iunrec, 'recover', 'unformatted', exst_recover) CALL seqopn( iunres, 'restart_k', 'UNFORMATTED', exst_restart ) IF (exst_recover) THEN close (unit = iunrec, status = 'keep') ELSE close (unit = iunrec, status = 'delete') ENDIF IF (exst_restart) THEN close (unit = iunres, status = 'keep') ELSE close (unit = iunres, status = 'delete') ENDIF RETURN END SUBROUTINE check_restart_recover PHonon/PH/dvkb3.f900000644000175000017500000000546512341332530012205 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine dvkb3(kpoint,dvkb) !----------=========------------------------------------------------------- ! ! ! USE kinds, ONLY : DP USE cell_base, ONLY : at, tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE gvect, ONLY : g USE lsda_mod, ONLY : lsda, current_spin, isk USE klist, ONLY : xk USE wvfct, ONLY : npw, npwx, igk, g2kin USE wavefunctions_module, ONLY : evc USE uspp, ONLY: nkb USE uspp_param,ONLY: nh USE units_ph, ONLY: this_dvkb3_is_on_file, lrdvkb3, iudvkb3 implicit none integer, intent(in) :: kpoint complex(DP), intent(out) :: dvkb (npwx,nkb,3) integer :: jpol, nt, na, ikb, jkb, ig real(DP), allocatable :: gk (:,:) complex(DP), allocatable :: work (:,:) if (this_dvkb3_is_on_file(kpoint)) then call davcio (dvkb, lrdvkb3, iudvkb3, kpoint, -1) else allocate (work(npwx,nkb)) allocate (gk(3, npwx)) ! do ig = 1, npw gk (1, ig) = (xk (1, kpoint) + g (1, igk (ig) ) ) * tpiba gk (2, ig) = (xk (2, kpoint) + g (2, igk (ig) ) ) * tpiba gk (3, ig) = (xk (3, kpoint) + g (3, igk (ig) ) ) * tpiba g2kin (ig) = gk (1, ig) **2 + gk (2, ig) **2 + gk (3, ig) **2 if (g2kin (ig) .lt.1.0d-10) then gk (1, ig) = 0.d0 gk (2, ig) = 0.d0 gk (3, ig) = 0.d0 else gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) ) gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) ) gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) ) endif enddo if (lsda) current_spin = isk (kpoint) do jpol=1,3 call gen_us_dy (kpoint, at (1, jpol), dvkb(1,1,jpol)) end do call gen_us_dj (kpoint, work) jkb = 0 do nt = 1, ntyp do na = 1, nat if (nt.eq.ityp (na)) then do ikb = 1, nh (nt) jkb = jkb + 1 do jpol=1,3 do ig = 1, npw dvkb(ig,jkb,jpol) = dvkb(ig,jkb,jpol) + work(ig, jkb) * & (at (1, jpol) * gk (1, ig) + & at (2, jpol) * gk (2, ig) + & at (3, jpol) * gk (3, ig) ) enddo enddo enddo endif enddo enddo deallocate(gk) deallocate(work) call davcio (dvkb, lrdvkb3, iudvkb3, kpoint, 1) this_dvkb3_is_on_file(kpoint) = .true. end if return end subroutine dvkb3 PHonon/PH/sgam_ph.f900000644000175000017500000000504512341332530012604 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) !----------------------------------------------------------------------- ! ! This routine computes the vector rtau which contains for each ! atom and each rotation the vector S\tau_a - \tau_b, where ! b is the rotated a atom, given by the array irt. These rtau are ! non zero only if fractional translations are present. ! USE kinds, ONLY : DP implicit none ! ! first the dummy variables ! integer, intent(in) :: nsym, s (3, 3, 48), nat, irt (48, nat) ! nsym: number of symmetries of the point group ! s: matrices of symmetry operations ! nat : number of atoms in the unit cell ! irt(n,m) = transformed of atom m for symmetry n real(DP), intent(in) :: at (3, 3), bg (3, 3), tau (3, nat) ! at: direct lattice vectors ! bg: reciprocal lattice vectors ! tau: coordinates of the atoms real(DP), intent(out):: rtau (3, 48, nat) ! rtau: the direct translations ! ! here the local variables ! integer :: na, nb, isym, ipol ! counters on: atoms, symmetry operations, polarization real(DP) , allocatable :: xau (:,:) real(DP) :: ft (3) ! allocate (xau(3,nat)) ! ! compute the atomic coordinates in crystal axis, xau ! do na = 1, nat do ipol = 1, 3 xau (ipol, na) = bg (1, ipol) * tau (1, na) + & bg (2, ipol) * tau (2, na) + & bg (3, ipol) * tau (3, na) enddo enddo ! ! for each symmetry operation, compute the atomic coordinates ! of the rotated atom, ft, and calculate rtau = Stau'-tau ! rtau(:,:,:) = 0.0_dp do isym = 1, nsym do na = 1, nat nb = irt (isym, na) do ipol = 1, 3 ft (ipol) = s (1, ipol, isym) * xau (1, na) + & s (2, ipol, isym) * xau (2, na) + & s (3, ipol, isym) * xau (3, na) - xau (ipol, nb) enddo do ipol = 1, 3 rtau (ipol, isym, na) = at (ipol, 1) * ft (1) + & at (ipol, 2) * ft (2) + & at (ipol, 3) * ft (3) enddo enddo enddo ! ! deallocate workspace ! deallocate(xau) return end subroutine sgam_ph_new ! PHonon/PH/phescf.f900000644000175000017500000000715512341332530012442 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE phescf() !----------------------------------------------------------------------- ! ! ... This is the main driver for the calculation of the ! ... response to an electric field and related quantities. ! USE io_global, ONLY : stdout USE paw_variables, ONLY : okpaw USE uspp, ONLY : okvan USE uspp_param, ONLY : nhm USE ions_base, ONLY : nat USE noncollin_module,ONLY : noncolin, nspin_mag USE lsda_mod, ONLY : nspin USE control_ph, ONLY : convt, zeu, rec_code, rec_code_read, lnoloc, & lrpa, where_rec, done_epsil, done_zeu, epsil USE output, ONLY : fildrho USE ph_restart, ONLY : ph_writefile USE phus, ONLY : int3, int3_nc, int3_paw USE freq_ph USE ramanm, ONLY : ramtns, lraman, elop, done_lraman, done_elop ! IMPLICIT NONE ! INTEGER :: iu, ierr ! ! IF ( rec_code_read > 1 ) THEN IF (done_epsil) call summarize_epsilon() IF (done_zeu) call summarize_zeu() IF (done_elop) call summarize_elopt() IF (done_lraman) call write_ramtns(6,ramtns) RETURN ENDIF ! IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, 3, nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw ( nhm, nhm, 3, nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, 3, nat, nspin)) ENDIF ! IF (fpol) THEN ! calculate freq. dependent polarizability ! WRITE( stdout, '(/,5X,"Frequency Dependent Polarizability Calculation",/)' ) ! iu = nfs ! freq_loop : DO WHILE ( iu .gt. 0) ! CALL solve_e_fpol( fiu(iu) ) IF ( convt ) CALL polariz ( fiu(iu) , iu) iu = iu - 1 ! END DO freq_loop ! WRITE( stdout, '(/,5X,"End of Frequency Dependent Polarizability Calculation")' ) ! ENDIF ! IF ((epsil.AND..NOT.done_epsil).OR.(zeu.AND..NOT.done_zeu).OR. & (lraman.AND..NOT.done_lraman).OR.(elop.AND..NOT.done_elop)) THEN WRITE( stdout, '(/,5X,"Electric Fields Calculation")' ) ! CALL solve_e() ! WRITE( stdout, '(/,5X,"End of electric fields calculation")' ) ! IF ( convt ) THEN ! ! ... calculate the dielectric tensor epsilon ! IF (.NOT. done_epsil) THEN CALL dielec() ELSE CALL summarize_epsilon() ENDIF ! ! ... calculate the effective charges Z(E,Us) (E=scf,Us=bare) ! IF (.NOT.(lrpa.OR.lnoloc).AND.(zeu.AND..NOT.done_zeu)) THEN CALL zstar_eu() ELSEIF (done_zeu) THEN CALL summarize_zeu() ENDIF ! IF ( fildrho /= ' ' ) CALL punch_plot_e() ! ELSE ! CALL stop_ph( .FALSE. ) ! END IF ! IF ( (lraman.AND..NOT.done_lraman) .OR. (elop.AND..NOT.done_elop) & .AND..NOT.noncolin) CALL raman() ! where_rec='after_diel' rec_code=2 CALL ph_writefile('status_ph',0,0,ierr) ELSE IF (done_epsil) call summarize_epsilon() IF (done_zeu) call summarize_zeu() IF (done_elop) call summarize_elopt() IF (done_lraman) call write_ramtns(6,ramtns) ENDIF ! IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF ! RETURN ! END SUBROUTINE phescf PHonon/PH/dfile_star.f900000644000175000017500000003513012341332530013300 0ustar mbamba ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- MODULE dfile_star !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP TYPE open_star_descriptor LOGICAL :: open LOGICAL :: pat CHARACTER(len=256) :: dir CHARACTER(len=10) :: basis CHARACTER(len=256) :: ext END TYPE open_star_descriptor ! NOTE: default values are set in phq_readin TYPE(open_star_descriptor) :: & drho_star, & ! dvscf_star ! TYPE rotated_pattern_repr #ifdef __STD_F95 #define __ALLOCATABLE pointer #else #define __ALLOCATABLE allocatable #endif INTEGER,__ALLOCATABLE :: npert (:), irgq (:) ! output: the dimension of each represe ! output: the small group of q INTEGER :: nsymq, irotmq, nirr, npertx ! output: the order of the small group ! output: the symmetry sending q -> -q+ ! output: the number of irr. representa ! output: the max number of irreps ! REAL(DP),__ALLOCATABLE :: gi (:,:), gimq (:), eigen(:) ! output: [S(irotq)*q - q] ! output: [S(irotmq)*q + q] ! output: eigenvalues of the dynmat ! COMPLEX(DP),__ALLOCATABLE :: u(:,:), t(:,:,:,:), tmq (:,:,:) ! output: the pattern vectors ! output: the symmetry matrices ! output: the matrice sending q -> -q+G LOGICAL :: minus_q ! output: if true one symmetry send q -> -q+G INTEGER,__ALLOCATABLE :: num_rap_mode(:) CHARACTER(len=15),__ALLOCATABLE :: name_rap_mode(:) ! output: the number of the representation of each mode ! output: the name of the representation for each group of modes END TYPE rotated_pattern_repr CONTAINS SUBROUTINE allocate_rotated_pattern_repr(rpat, nat, npertx) TYPE(rotated_pattern_repr),INTENT(inout) :: rpat INTEGER,INTENT(in) :: nat, npertx ! #ifdef __STD_F95 NULLIFY ( rpat%npert, rpat%irgq, rpat%gi, rpat%gimq, rpat%eigen, & rpat%u, rpat%t, rpat%tmq, rpat%num_rap_mode, rpat%name_rap_mode ) #endif ALLOCATE(rpat%npert(3*nat)) ALLOCATE(rpat%irgq(48)) ALLOCATE(rpat%gi(3,48)) ALLOCATE(rpat%gimq(3)) ALLOCATE(rpat%eigen(3*nat)) ALLOCATE(rpat%u(3*nat, 3*nat)) ALLOCATE(rpat%t(npertx, npertx, 48, 3*nat)) ALLOCATE(rpat%tmq(npertx, npertx, 3*nat)) ALLOCATE(rpat%num_rap_mode(3*nat)) ALLOCATE(rpat%name_rap_mode(3*nat)) ! END SUBROUTINE allocate_rotated_pattern_repr SUBROUTINE deallocate_rotated_pattern_repr(rpat) TYPE(rotated_pattern_repr),INTENT(inout) :: rpat ! DEALLOCATE(rpat%npert) DEALLOCATE(rpat%irgq) DEALLOCATE(rpat%gi) DEALLOCATE(rpat%gimq) DEALLOCATE(rpat%eigen) DEALLOCATE(rpat%u) DEALLOCATE(rpat%t) DEALLOCATE(rpat%tmq) DEALLOCATE(rpat%num_rap_mode) DEALLOCATE(rpat%name_rap_mode) ! END SUBROUTINE deallocate_rotated_pattern_repr !----------------------------------------------------------------------- SUBROUTINE write_dfile_star(descr, source, nsym, xq, u, nq, sxq, isq, s, & sr, invs, irt, ntyp, ityp, dfile_minus_q, iq_ ) !----------------------------------------------------------------------- ! ! Electron-phonon calculation from data saved in dfile_rot ! USE kinds, ONLY : DP USE fft_base, ONLY : dfftp, cgather_sym USE cell_base, ONLY : at, bg USE ions_base, ONLY : nat, tau, amass USE symm_base, ONLY : ftau, t_rev USE lsda_mod, ONLY : nspin USE modes, ONLY : nirr, npert, npertx, rtau USE units_ph, ONLY : lrdrho USE io_global, ONLY : stdout , ionode, ionode_id use io_files, ONLY : diropn, prefix USE constants, ONLY : tpi USE dfile_autoname, ONLY : dfile_name USE control_ph, ONLY : search_sym USE noncollin_module, ONLY : nspin_mag USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast USE wrappers, ONLY : f_mkdir_safe ! IMPLICIT NONE ! input variables: TYPE(open_star_descriptor),INTENT(inout) :: descr ! what to do, and where to put it CHARACTER(len=*),INTENT(in) :: source ! the frile where the quantity to rotate is currently stored INTEGER,INTENT(in) :: nsym, nq, isq(48) ! number of symmetry operations ! number of q in the star ! symmetry op. giving the rotated q INTEGER :: iq_ INTEGER,INTENT(in) :: s(3, 3, 48), invs(48), irt(48, nat) ! symmetry matrices and their inverses REAL(DP) :: sr(3,3,48) ! symmetry matrices in cartesian coordinates REAL(DP),INTENT(in) :: xq(3), sxq (3, 48) ! corrent q-point at which drho has been caclulated ! list of the q in the star COMPLEX(DP),INTENT(in) :: u(3*nat, 3*nat) ! the modes of the starting drho ! INTEGER,INTENT(in) :: ntyp, ityp(nat) LOGICAL,INTENT(in) :: dfile_minus_q ! if .true. also use time reversal to save drho(-q) = conjg(drho(q)) ! local variables INTEGER :: na, i, j INTEGER :: isym, nsymrot, iudfile_rot, iudfile INTEGER, EXTERNAL :: find_free_unit ! auxiliary xq\cdot\tau and \xq_s\cdot\tau REAL(DP) :: xq_tau,sxq_tau ! INTEGER :: irr, imode0, ipert, is,k,n,nn,ri,rj,rk,isym_inv ! counter on the representations ! counter on the modes ! the change of Vscf due to perturbations COMPLEX(DP), ALLOCATABLE :: dfile_at(:,:,:), dfile_rot(:,:,:), dfile_rot_scr(:,:,:) LOGICAL :: exst CHARACTER(LEN=256) :: dfile_rot_name COMPLEX(DP) :: phase_xq INTEGER :: ipol,iq,index0,nar INTEGER :: ichosen_sym(48) COMPLEX(DP), ALLOCATABLE :: phase_sxq(:) ! fake vars for cartesian "patterns" TYPE(rotated_pattern_repr) :: rpat ! functions: CHARACTER(len=256),EXTERNAL :: trimcheck ! IF ( .not. descr%open ) RETURN IF (descr%ext(1:5) /= 'auto:') descr%ext = 'auto:'//descr%ext ! IF(nsym==1) & CALL errore('write_dfile_star', 'this subroutine produces random garbage without symmetry!', 1) ! ! ! create a directory to store the files IF (TRIM(descr%dir) ==' ') CALL errore('dfile_star', 'directory not specified', 1) ! the next line is not needed in phonon, but may be needed if this code is reused descr%dir = trimcheck(descr%dir) ! IF (ionode) INQUIRE(file=trimcheck(descr%dir)//'.', exist = exst) CALL mp_bcast( exst, ionode_id, intra_image_comm ) !if(.not.exst) CALL create_directory(descr%dir) if(.not.exst) is = f_mkdir_safe(descr%dir) ! ! ionode does all the work from here on, the other nodes are aly required for ! calling set_irr which includes a mp broadcast ONLY_IONODE_1 : IF (ionode) THEN ! ! Between all the possible symmetries I chose the first one ! (all of them lead to the same rotated dwhatever) ! DO iq=1,nq nsymrot=0 DO isym=1,nsym IF (isq(isym) == iq) THEN nsymrot=nsymrot+1 IF (nsymrot == 1) ichosen_sym(iq)=isym ENDIF ENDDO if(nsymrot == 0) THEN call errore('dfile_star','no symmetry relates q at star(q)',iq) ENDIF ! ENDDO ! ALLOCATE( dfile_at(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nspin, 3*nat)) ALLOCATE( dfile_rot(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nspin, 3*nat)) ALLOCATE(dfile_rot_scr(dfftp%nr1x*dfftp%nr2x*dfftp%nr3x, nspin, 3*nat)) ! dfile_at = (0._dp,0._dp) ! ! Open the drho file for reading iudfile = 90334 !find_free_unit() CALL diropn(iudfile, source, lrdrho, exst) ! imode0 = 0 DO irr = 1, nirr ! read in drho for all the irreps DO is = 1, nspin DO ipert = 1, npert(irr) CALL davcio( dfile_at(:,:,imode0+ipert), lrdrho, iudfile, imode0 + ipert, -1 ) END DO ENDDO ! imode0 = imode0 + npert(irr) ! ENDDO CLOSE(iudfile) ! ! Transform from the basis of the patterns to cartesian basis dfile_rot = (0._dp,0._dp) DO i=1,3*nat DO j=1,3*nat dfile_rot(:,:,i) = dfile_rot(:,:,i) + CONJG(u(i,j))*dfile_at(:,:,j) ENDDO ENDDO ! ! Transform to crystalline coordinates (necessary in order to apply s) dfile_at =(0._dp,0._dp) DO i = 1,nat na=(i-1)*3 DO j=1,3 dfile_at(:,:,na+j)=dfile_rot(:,:,na+1)*at(1,j) + & dfile_rot(:,:,na+2)*at(2,j) + & dfile_rot(:,:,na+3)*at(3,j) ENDDO ENDDO ! ! take away the phase due to the q-point dfile_rot = (0._dp,0._dp) DO i = 1,nat ! xq_tau=tpi*SUM(xq*tau(:,i)) phase_xq= CMPLX (cos(xq_tau),sin(xq_tau)) ! DO ipol=1,3 imode0 = (i-1)*3 + ipol dfile_rot(:,:,imode0) = phase_xq*dfile_at(:,:,imode0) ENDDO ENDDO ! dfile_at=dfile_rot ! ! Now I rotate the dvscf ! ALLOCATE(phase_sxq(nat)) ! ENDIF ONLY_IONODE_1 ! ! This part has to be done by all cpus because some parts of rpat% are used by set_irr which ! calls mp_bcast. CALL allocate_rotated_pattern_repr(rpat, nat, npertx) ! Q_IN_THE_STAR : & DO iq=1,nq ONLY_IONODE_2 : IF (ionode) THEN dfile_rot = (0._dp,0._dp) ! ! note that below isym is S and isym_inv refers to S^-1 isym=ichosen_sym(iq) isym_inv=invs(ichosen_sym(iq)) ! DO k=1,nat sxq_tau=(sxq(1,iq)*tau(1,k)+ & sxq(2,iq)*tau(2,k)+ & sxq(3,iq)*tau(3,k))*tpi phase_sxq(k)=1._dp/CMPLX(cos(sxq_tau),sin(sxq_tau)) ENDDO ! DO is=1,nspin KLOOP : DO k = 1, dfftp%nr3 JLOOP : DO j = 1, dfftp%nr2 ILOOP : DO i = 1, dfftp%nr1 ! ! Here I rotate r ! CALL ruotaijk(s(1,1,isym_inv), ftau(1,isym_inv), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! n = (i-1) + (j-1)*dfftp%nr1 + (k-1)*dfftp%nr2*dfftp%nr1 + 1 nn = (ri-1) + (rj-1)*dfftp%nr1 + (rk-1)*dfftp%nr2*dfftp%nr1 + 1 ! DO na=1,nat nar=irt(isym_inv,na) index0=(nar-1)*3 ! DO ipol=1,3 imode0=(na-1)*3+ipol ! dfile_rot(n,is,imode0) = dfile_rot(n,is,imode0) + & ( s(ipol, 1, isym_inv) * dfile_at(nn,is,index0+1) + & s(ipol, 2, isym_inv) * dfile_at(nn,is,index0+2) + & s(ipol, 3, isym_inv) * dfile_at(nn,is,index0+3) ) ! ENDDO ENDDO ! ENDDO ILOOP ENDDO JLOOP ENDDO KLOOP ! ENDDO ! ! Add back the phase factor for the new q-point ! DO na=1,nat DO ipol=1,3 imode0=(na-1)*3+ipol dfile_rot_scr(:,:,imode0 )=dfile_rot(:,:,imode0)*phase_sxq(na) ENDDO ENDDO ! ! Back to cartesian coordinates ! dfile_rot=CMPLX(0._dp,0._dp) DO i=1,nat imode0=(i-1)*3 DO j=1,3 dfile_rot(:,:,imode0+j)=dfile_rot_scr(:,:,imode0+1)*bg(j,1) +& dfile_rot_scr(:,:,imode0+2)*bg(j,2) + dfile_rot_scr(:,:,imode0+3)*bg(j,3) ENDDO ENDDO ! ! ENDIF ONLY_IONODE_2 ! ! This part has to be done on all nodes because set_irr calls mp_bcast! ! NOTE: the new set_irr_new subroutine woudl not work here as it uses global variables!! IF (descr%basis=='modes') THEN ! ! Transform to the basis of the patterns at the new q... ! CALL set_irr (nat, at, bg, xq, s, sr, tau, ntyp, ityp, ftau, invs, nsym, & rtau, irt, rpat%irgq, rpat%nsymq, rpat%minus_q, rpat%irotmq, rpat%u, rpat%npert, & rpat%nirr, rpat%gi, rpat%gimq, 0, .false., rpat%eigen, search_sym,& nspin_mag, t_rev, amass, rpat%num_rap_mode, rpat%name_rap_mode) ! ONLY_IONODE_2b : IF (ionode) THEN dfile_rot_scr = (0._dp, 0._dp) DO i=1,3*nat DO j=1,3*nat dfile_rot_scr(:,:,i) = dfile_rot_scr(:,:,i) + rpat%u(j,i)*dfile_rot(:,:,j) ENDDO ENDDO dfile_rot = dfile_rot_scr ENDIF ONLY_IONODE_2b ! ELSE IF (descr%basis=='cartesian') THEN ! ! ...or leave in the basis of cartesian displacements ! rpat%nirr = 3*nat rpat%u = (0._dp,0._dp) DO i = 1,3*nat rpat%u(i,i) = (1._dp, 0._dp) ENDDO rpat%npert = 0 rpat%npert(1:nirr) = 1 ELSE CALL errore('dfile_star', 'basis can only be "modes" or "cartesian"', 3) ENDIF ! ! ! Opening files and writing ! ONLY_IONODE_3 : IF (ionode) THEN ! dfile_rot_name = dfile_name(sxq(:,iq), at, TRIM(descr%ext), & TRIM(descr%dir)//prefix, generate=.true., index_q=iq_ ) iudfile_rot = find_free_unit() CALL diropn (iudfile_rot, TRIM(dfile_rot_name), lrdrho, exst, descr%dir) WRITE(stdout, '(7x,a,3f10.6,3a)') "Writing drho for q = (",sxq(:,iq),') on file "',& TRIM(dfile_rot_name),'"' ! DO na=1,nat DO ipol=1,3 imode0=(na-1)*3+ipol CALL davcio( dfile_rot(:,:,imode0), lrdrho, iudfile_rot, imode0, + 1 ) ENDDO ENDDO ! IF(descr%pat) CALL io_pattern(nat, dfile_rot_name, rpat%nirr, rpat%npert, & rpat%u, sxq(:,iq), descr%dir, +1) ! CLOSE(iudfile_rot) ! ! Also store drho(-q) if necessary MINUS_Q : & IF (dfile_minus_q .and. xq(1)**2+xq(2)**2+xq(3)**2 > 1.d-5 ) THEN ! dfile_rot_name = dfile_name(-sxq(:,iq), at, TRIM(descr%ext), & TRIM(descr%dir)//prefix, generate=.true., index_q=iq_) ! iudfile_rot = find_free_unit() CALL diropn (iudfile_rot, TRIM(dfile_rot_name), lrdrho, exst, descr%dir) WRITE(stdout, '(7x,a,3f10.6,3a)') "Writing drho for q = (",-sxq(:,iq),') on file "',& TRIM(dfile_rot_name),'"' ! DO na=1,nat DO ipol=1,3 imode0=(na-1)*3+ipol CALL davcio( CONJG(dfile_rot(:,:,imode0)), lrdrho, iudfile_rot, imode0, + 1 ) ENDDO ENDDO ! IF(descr%pat) CALL io_pattern(nat, dfile_rot_name, rpat%nirr, rpat%npert, & CONJG(rpat%u), -sxq(:,iq), descr%dir, +1) ! CLOSE(iudfile_rot) ENDIF & MINUS_Q ! ENDIF ONLY_IONODE_3 ! ENDDO & Q_IN_THE_STAR ! IF (ionode) THEN DEALLOCATE(dfile_rot, dfile_rot_scr, dfile_at) DEALLOCATE(phase_sxq) ENDIF CALL deallocate_rotated_pattern_repr(rpat) ! RETURN !---------------------------------------------------------------------------- END SUBROUTINE write_dfile_star !---------------------------------------------------------------------------- ! !---------------------------------------------------------------------------- END MODULE dfile_star !---------------------------------------------------------------------------- PHonon/PH/solve_e.f900000644000175000017500000003750112341332530012624 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine solve_e !----------------------------------------------------------------------- ! ! This routine is a driver for the solution of the linear system which ! defines the change of the wavefunction due to an electric field. ! It performs the following tasks: ! a) computes the bare potential term x | psi > ! b) adds to it the screening term Delta V_{SCF} | psi > ! c) applies P_c^+ (orthogonalization to valence states) ! d) calls cgsolve_all to solve the linear system ! e) computes Delta rho, Delta V_{SCF} and symmetrizes them ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE io_global, ONLY : stdout, ionode USE io_files, ONLY : prefix, iunigk, diropn USE cell_base, ONLY : tpiba2 USE klist, ONLY : lgauss, xk, wk USE gvect, ONLY : g USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts, tg_cgather USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE spin_orb, ONLY : domag USE wvfct, ONLY : nbnd, npw, npwx, igk, g2kin, et USE check_stop, ONLY : check_stop_now USE buffers, ONLY : get_buffer, save_buffer USE wavefunctions_module, ONLY : evc USE uspp, ONLY : okvan, vkb USE uspp_param, ONLY : upf, nhm USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE scf, ONLY : rho USE paw_variables, ONLY : okpaw USE paw_onecenter, ONLY : paw_dpotential USE paw_symmetry, ONLY : paw_desymmetrize USE eqv, ONLY : dpsi, dvpsi, eprec USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc, lrdrho, & iudrho USE output, ONLY : fildrho USE control_ph, ONLY : ext_recover, rec_code, & lnoloc, nbnd_occ, convt, tr2_ph, nmix_ph, & alpha_mix, lgamma_gamma, niter_ph, & lgamma, flmixdpot, rec_code_read USE phus, ONLY : int3_paw USE qpoint, ONLY : npwq, nksq USE recover_mod, ONLY : read_rec, write_rec USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm, ntask_groups USE mp, ONLY : mp_sum implicit none real(DP) :: thresh, anorm, averlt, dr2 ! thresh: convergence threshold ! anorm : the norm of the error ! averlt: average number of iterations ! dr2 : self-consistency error real(DP), allocatable :: h_diag (:,:) ! h_diag: diagonal part of the Hamiltonian complex(DP) , allocatable, target :: & dvscfin (:,:,:) ! change of the scf potential (input) complex(DP) , pointer :: & dvscfins (:,:,:) ! change of the scf potential (smooth) complex(DP) , allocatable :: & dvscfout (:,:,:), & ! change of the scf potential (output) dbecsum(:,:,:,:), & ! the becsum with dpsi dbecsum_nc(:,:,:,:,:), & ! the becsum with dpsi mixin(:), mixout(:), & ! auxiliary for paw mixing aux1 (:,:), ps (:,:), & tg_dv(:,:), & tg_psic(:,:), aux2(:,:) complex(DP), EXTERNAL :: zdotc ! the scalar product function logical :: conv_root, exst ! conv_root: true if linear system is converged integer :: kter, iter0, ipol, ibnd, iter, lter, ik, ig, is, nrec, ndim, ios ! counters integer :: ltaver, lintercall, incr, jpol, v_siz real(DP) :: tcpu, get_clock ! timing variables external ch_psi_all, cg_psi call start_clock ('solve_e') ! ! This routine is task group aware ! IF ( ntask_groups > 1 ) dffts%have_task_groups=.TRUE. allocate (dvscfin( dfftp%nnr, nspin_mag, 3)) if (doublegrid) then allocate (dvscfins(dffts%nnr, nspin_mag, 3)) else dvscfins => dvscfin endif allocate (dvscfout(dfftp%nnr, nspin_mag, 3)) IF (okpaw) THEN ALLOCATE (mixin(dfftp%nnr*nspin_mag*3+(nhm*(nhm+1)*nat*nspin_mag*3)/2) ) ALLOCATE (mixout(dfftp%nnr*nspin_mag*3+(nhm*(nhm+1)*nat*nspin_mag*3)/2) ) ENDIF allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, 3)) IF (noncolin) allocate (dbecsum_nc (nhm, nhm, nat, nspin, 3)) allocate (aux1(dffts%nnr,npol)) allocate (h_diag(npwx*npol, nbnd)) allocate (aux2(npwx*npol, nbnd)) IF (okpaw) mixin=(0.0_DP,0.0_DP) if (rec_code_read == -20.AND.ext_recover) then ! restarting in Electric field calculation IF (okpaw) THEN CALL read_rec(dr2, iter0, 3, dvscfin, dvscfins, dvscfout, dbecsum) CALL setmixout(3*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*3)/2, & mixin, dvscfin, dbecsum, ndim, -1 ) ELSE CALL read_rec(dr2, iter0, 3, dvscfin, dvscfins) ENDIF else if (rec_code_read > -20 .AND. rec_code_read <= -10) then ! restarting in Raman: proceed convt = .true. else convt = .false. iter0 = 0 endif incr=1 IF ( dffts%have_task_groups ) THEN ! v_siz = dffts%tg_nnr * dffts%nogrp ALLOCATE( tg_dv ( v_siz, nspin_mag ) ) ALLOCATE( tg_psic( v_siz, npol ) ) incr = dffts%nogrp ! ENDIF ! IF ( ionode .AND. fildrho /= ' ') THEN INQUIRE (UNIT = iudrho, OPENED = exst) IF (exst) CLOSE (UNIT = iudrho, STATUS='keep') CALL diropn (iudrho, TRIM(fildrho)//'.E', lrdrho, exst) end if IF (rec_code_read > -20) convt=.TRUE. ! if (convt) go to 155 ! ! if q=0 for a metal: allocate and compute local DOS at Ef ! if (lgauss.or..not.lgamma) call errore ('solve_e', & 'called in the wrong case', 1) ! ! The outside loop is over the iterations ! do kter = 1, niter_ph ! write(6,*) 'kter', kter CALL flush_unit( stdout ) iter = kter + iter0 ltaver = 0 lintercall = 0 dvscfout(:,:,:)=(0.d0,0.d0) dbecsum(:,:,:,:)=(0.d0,0.d0) IF (noncolin) dbecsum_nc=(0.d0,0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (lsda) current_spin = isk (ik) ! write(6,*) 'current spin', current_spin, ik if (nksq.gt.1) then read (iunigk, err = 100, iostat = ios) npw, igk 100 call errore ('solve_e', 'reading igk', abs (ios) ) endif ! ! reads unperturbed wavefuctions psi_k in G_space, for all bands ! if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ik) npwq = npw call init_us_2 (npw, igk, xk (1, ik), vkb) ! ! compute the kinetic energy ! do ig = 1, npwq g2kin (ig) = ( (xk (1,ik ) + g (1,igk(ig)) ) **2 + & (xk (2,ik ) + g (2,igk(ig)) ) **2 + & (xk (3,ik ) + g (3,igk(ig)) ) **2 ) * tpiba2 enddo h_diag=0.d0 do ibnd = 1, nbnd_occ (ik) do ig = 1, npw h_diag(ig,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo IF (noncolin) THEN do ig = 1, npw h_diag(ig+npwx,ibnd)=1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo END IF enddo ! do ipol = 1, 3 ! ! computes/reads P_c^+ x psi_kpoint into dvpsi array ! call dvpsi_e (ik, ipol) ! if (iter > 1) then ! ! calculates dvscf_q*psi_k in G_space, for all bands, k=kpoint ! dvscf_q from previous iteration (mix_potential) ! IF ( ntask_groups > 1) dffts%have_task_groups=.TRUE. IF( dffts%have_task_groups ) THEN IF (noncolin) THEN CALL tg_cgather( dffts, dvscfins(:,1,ipol), & tg_dv(:,1)) IF (domag) THEN DO jpol=2,4 CALL tg_cgather( dffts, dvscfins(:,jpol,ipol), & tg_dv(:,jpol)) ENDDO ENDIF ELSE CALL tg_cgather( dffts, dvscfins(:,current_spin,ipol), & tg_dv(:,1)) ENDIF ENDIF aux2=(0.0_DP,0.0_DP) do ibnd = 1, nbnd_occ (ik), incr IF ( dffts%have_task_groups ) THEN call cft_wave_tg (evc, tg_psic, 1, v_siz, ibnd, & nbnd_occ (ik) ) call apply_dpot(v_siz, tg_psic, tg_dv, 1) call cft_wave_tg (aux2, tg_psic, -1, v_siz, ibnd, & nbnd_occ (ik)) ELSE call cft_wave (evc (1, ibnd), aux1, +1) call apply_dpot(dffts%nnr, aux1, dvscfins(1,1,ipol), current_spin) call cft_wave (aux2 (1, ibnd), aux1, -1) ENDIF enddo dvpsi=dvpsi+aux2 ! call adddvscf(ipol,ik) ! endif ! ! Orthogonalize dvpsi to valence states: ps = ! CALL orthogonalize(dvpsi, evc, ik, ik, dpsi, npwq) ! if (iter == 1) then ! ! At the first iteration dpsi and dvscfin are set to zero, ! dpsi(:,:)=(0.d0,0.d0) dvscfin(:,:,:)=(0.d0,0.d0) ! ! starting threshold for the iterative solution of the linear ! system ! thresh = 1.d-2 if (lnoloc) thresh = 1.d-5 else ! starting value for delta_psi is read from iudwf ! nrec = (ipol - 1) * nksq + ik call get_buffer (dpsi, lrdwf, iudwf, nrec) ! ! threshold for iterative solution of the linear system ! thresh = min (0.1d0 * sqrt (dr2), 1.0d-2) endif ! ! iterative solution of the linear system (H-e)*dpsi=dvpsi ! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed. ! conv_root = .true. call cgsolve_all (ch_psi_all,cg_psi,et(1,ik),dvpsi,dpsi, & h_diag,npwx,npw,thresh,ik,lter,conv_root,anorm,nbnd_occ(ik),npol) ltaver = ltaver + lter lintercall = lintercall + 1 if (.not.conv_root) WRITE( stdout, "(5x,'kpoint',i4,' ibnd',i4, & & ' solve_e: root not converged ',es10.3)") ik & &, ibnd, anorm ! ! writes delta_psi on iunit iudwf, k=kpoint, ! nrec = (ipol - 1) * nksq + ik call save_buffer(dpsi, lrdwf, iudwf, nrec) ! ! calculates dvscf, sum over k => dvscf_q_ipert ! IF (noncolin) THEN call incdrhoscf_nc(dvscfout(1,1,ipol),wk(ik),ik, & dbecsum_nc(1,1,1,1,ipol), dpsi) ELSE call incdrhoscf (dvscfout(1,current_spin,ipol), wk(ik), & ik, dbecsum(1,1,current_spin,ipol), dpsi) ENDIF enddo ! on polarizations enddo ! on k points ! ! The calculation of dbecsum is distributed across processors ! (see addusdbec) - we sum over processors the contributions ! coming from each slice of bands ! IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_bgrp_comm ) ELSE call mp_sum ( dbecsum, intra_bgrp_comm ) END IF if (doublegrid) then do is=1,nspin_mag do ipol=1,3 call cinterpolate (dvscfout(1,is,ipol), dvscfout(1,is,ipol), 1) enddo enddo endif ! IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, 3) ! call addusddense (dvscfout, dbecsum) ! ! dvscfout contains the (unsymmetrized) linear charge response ! for the three polarizations - symmetrize it ! call mp_sum ( dvscfout, inter_pool_comm ) IF (okpaw) call mp_sum ( dbecsum, inter_pool_comm ) if (.not.lgamma_gamma) then call psyme (dvscfout) IF ( noncolin.and.domag ) CALL psym_dmage(dvscfout) endif ! ! save the symmetrized linear charge response to file ! calculate the corresponding linear potential response ! do ipol=1,3 if (fildrho.ne.' ') call davcio_drho(dvscfout(1,1,ipol),lrdrho, & iudrho,ipol,+1) IF (lnoloc) then dvscfout(:,:,ipol)=(0.d0,0.d0) ELSE call dv_of_drho (0, dvscfout (1, 1, ipol), .false.) ENDIF enddo ! ! mix the new potential with the old ! IF (okpaw) THEN ! ! In this case we mix also dbecsum ! call setmixout(3*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*3)/2, & mixout, dvscfout, dbecsum, ndim, -1 ) call mix_potential (2*3*dfftp%nnr*nspin_mag+2*ndim, mixout, mixin, & alpha_mix(kter), dr2, 3*tr2_ph/npol, iter, & nmix_ph, flmixdpot, convt) call setmixout(3*dfftp%nnr*nspin_mag,(nhm*(nhm+1)*nat*nspin_mag*3)/2, & mixin, dvscfin, dbecsum, ndim, 1 ) ELSE call mix_potential (2*3*dfftp%nnr*nspin_mag, dvscfout, dvscfin, alpha_mix ( & kter), dr2, 3 * tr2_ph / npol, iter, nmix_ph, flmixdpot, convt) ENDIF if (doublegrid) then do is=1,nspin_mag do ipol = 1, 3 call cinterpolate (dvscfin(1,is,ipol),dvscfins(1,is,ipol),-1) enddo enddo endif IF (okpaw) THEN IF (noncolin) THEN ! call PAW_dpotential(dbecsum_nc,becsum_nc,int3_paw,3) ELSE ! ! The presence of c.c. in the formula gives a factor 2.0 ! dbecsum=2.0_DP * dbecsum IF (.NOT. lgamma_gamma) CALL PAW_desymmetrize(dbecsum) call PAW_dpotential(dbecsum,rho%bec,int3_paw,3) ENDIF ENDIF call newdq(dvscfin,3) averlt = DBLE (ltaver) / DBLE (lintercall) tcpu = get_clock ('PHONON') WRITE( stdout, '(/,5x," iter # ",i3," total cpu time :",f8.1, & & " secs av.it.: ",f5.1)') iter, tcpu, averlt dr2 = dr2 / 3 WRITE( stdout, "(5x,' thresh=',es10.3, ' alpha_mix = ',f6.3, & & ' |ddv_scf|^2 = ',es10.3 )") thresh, alpha_mix (kter), dr2 ! CALL flush_unit( stdout ) ! ! rec_code: state of the calculation ! rec_code=-20 Electric Field ! rec_code=-20 IF (okpaw) THEN CALL write_rec('solve_e...', 0, dr2, iter, convt, 3, dvscfin, & dvscfout, dbecsum) ELSE CALL write_rec('solve_e...', 0, dr2, iter, convt, 3, dvscfin) ENDIF if (check_stop_now()) call stop_smoothly_ph (.false.) if (convt) goto 155 enddo 155 continue deallocate (h_diag) deallocate (aux1) deallocate (dbecsum) deallocate (dvscfout) IF (okpaw) THEN DEALLOCATE(mixin) DEALLOCATE(mixout) ENDIF if (doublegrid) deallocate (dvscfins) deallocate (dvscfin) if (noncolin) deallocate(dbecsum_nc) deallocate(aux2) IF ( ntask_groups > 1 ) dffts%have_task_groups=.TRUE. IF ( dffts%have_task_groups ) THEN ! DEALLOCATE( tg_dv ) DEALLOCATE( tg_psic) ! ENDIF dffts%have_task_groups=.FALSE. call stop_clock ('solve_e') return end subroutine solve_e PHonon/PH/sym_dmag.f900000644000175000017500000001652512341332530012773 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine sym_dmag (nper, irr, dmagtosym) !--------------------------------------------------------------------- ! symmetrize the change of the magnetization density ! belonging to an irreducible representation ! USE kinds, only : DP USE constants, ONLY: tpi USE fft_base, ONLY: dfftp USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, ftau, t_rev, sname, invs USE noncollin_module, ONLY: nspin_mag USE modes, ONLY : minus_q, irotmq, nsymq, gi, t, tmq, gimq implicit none integer :: nper, irr ! the number of perturbations ! the representation under conside complex(DP) :: dmagtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, nper) ! the magnetization to symmetrize (only 2:4 components) integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, & irot, kpol ! counter on spin polarizations ! ! the rotated points ! ! ! counter on mesh points ! ! counter on perturbations ! counter on perturbations ! counter on polarizations ! counter on symmetries ! the rotation real(DP) :: g1 (48), g2 (48), g3 (48), in1, in2, in3 ! used to construct the phases ! auxiliary variables complex(DP), allocatable :: dmagsym (:,:,:,:,:), dmags(:,:) ! the symmetrized potential complex(DP) :: aux2(3), term (3, 48), phase (48), mag(3), magrot(3) ! auxiliary space ! the multiplication factor ! the phase factor if (nsymq == 1.and. (.not.minus_q) ) return call start_clock ('sym_dmag') allocate (dmagsym( dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3, nper)) allocate (dmags( 3, nper)) ! ! if necessary we symmetrize with respect to S(irotmq)*q = -q + Gi ! in1 = tpi / DBLE (dfftp%nr1) in2 = tpi / DBLE (dfftp%nr2) in3 = tpi / DBLE (dfftp%nr3) if (minus_q) then g1 (1) = 0.d0 g2 (1) = 0.d0 g3 (1) = 0.d0 do ipol = 1, 3 g1 (1) = g1 (1) + gimq (ipol) * in1 * at (ipol, 1) g2 (1) = g2 (1) + gimq (ipol) * in2 * at (ipol, 2) g3 (1) = g3 (1) + gimq (ipol) * in3 * at (ipol, 3) enddo term (1, 1) = CMPLX(cos (g1 (1) ), sin (g1 (1) ) ,kind=DP) term (2, 1) = CMPLX(cos (g2 (1) ), sin (g2 (1) ) ,kind=DP) term (3, 1) = CMPLX(cos (g3 (1) ), sin (g3 (1) ) ,kind=DP) phase (1) = (1.d0, 0.d0) do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 CALL ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) do ipert = 1, nper aux2 = (0.d0, 0.d0) do jpert = 1, nper do is=2,4 aux2(is-1) = aux2(is-1) + tmq (jpert, ipert, irr) * & dmagtosym (ri, rj, rk, is, jpert) * phase (1) enddo enddo do kpol = 1, 3 mag(kpol)=bg(1,kpol)*aux2(1) + bg(2,kpol)*aux2(2) + & bg(3,kpol)*aux2(3) enddo ! rotate the magnetic moment do kpol = 1, 3 magrot(kpol) = s(1,kpol,invs(irotmq))*mag(1) + & s(2,kpol,invs(irotmq))*mag(2) + & s(3,kpol,invs(irotmq))*mag(3) enddo if (sname(irotmq)(1:3)=='inv') magrot=-magrot if(t_rev(irotmq).eq.1) magrot=-magrot ! go back to cartesian coordinates do kpol = 1, 3 mag(kpol)=at(kpol,1)*magrot(1) + & at(kpol,2)*magrot(2) + & at(kpol,3)*magrot(3) dmagsym(i,j,k,kpol,ipert)=(dmagtosym(i,j,k,kpol+1,ipert)+& CONJG(mag(kpol)) ) * 0.5d0 enddo enddo phase (1) = phase (1) * term (1, 1) enddo phase (1) = phase (1) * term (2, 1) enddo phase (1) = phase (1) * term (3, 1) enddo do ipert = 1, nper do is=2,4 dmagtosym(:, :, :, is, ipert) = dmagsym (:, :, :, is-1, ipert) end do enddo endif ! ! Here we symmetrize with respect to the small group of q ! do isym = 1, nsymq g1 (isym) = 0.d0 g2 (isym) = 0.d0 g3 (isym) = 0.d0 do ipol = 1, 3 g1 (isym) = g1 (isym) + gi (ipol, isym) * in1 * at (ipol, 1) g2 (isym) = g2 (isym) + gi (ipol, isym) * in2 * at (ipol, 2) g3 (isym) = g3 (isym) + gi (ipol, isym) * in3 * at (ipol, 3) enddo term (1, isym) = CMPLX(cos (g1 (isym) ), sin (g1 (isym) ) ,kind=DP) term (2, isym) = CMPLX(cos (g2 (isym) ), sin (g2 (isym) ) ,kind=DP) term (3, isym) = CMPLX(cos (g3 (isym) ), sin (g3 (isym) ) ,kind=DP) enddo dmagsym(:,:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsymq phase (isym) = (1.d0, 0.d0) enddo do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do isym = 1, nsymq irot = isym CALL ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) dmags=(0.d0,0.d0) do ipert = 1, nper do jpert = 1, nper do is=2,4 dmags(is-1,ipert)=dmags(is-1,ipert) + & t (jpert, ipert, irot, irr) * & dmagtosym (ri, rj, rk, is, jpert) * phase (isym) enddo enddo do kpol = 1, 3 mag(kpol)=bg(1,kpol)*dmags(1,ipert) + & bg(2,kpol)*dmags(2,ipert) + & bg(3,kpol)*dmags(3,ipert) enddo ! rotate the magnetic moment do kpol = 1, 3 magrot(kpol) = s(1,kpol,invs(irot))*mag(1) + & s(2,kpol,invs(irot))*mag(2) + & s(3,kpol,invs(irot))*mag(3) enddo if (sname(irot)(1:3)=='inv') magrot=-magrot if(t_rev(irot).eq.1) magrot=-magrot ! go back to carthesian coordinates do kpol = 1, 3 mag(kpol)=at(kpol,1)*magrot(1) + & at(kpol,2)*magrot(2) + & at(kpol,3)*magrot(3) enddo dmagsym(i,j,k,1,ipert)=dmagsym(i,j,k,1,ipert)+mag(1) dmagsym(i,j,k,2,ipert)=dmagsym(i,j,k,2,ipert)+mag(2) dmagsym(i,j,k,3,ipert)=dmagsym(i,j,k,3,ipert)+mag(3) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (1, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (2, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (3, isym) enddo enddo do is=2,4 do ipert = 1, nper dmagtosym(:,:,:,is,ipert) = dmagsym(:,:,:,is-1,ipert) / DBLE (nsymq) enddo enddo deallocate (dmags) deallocate (dmagsym) call stop_clock ('sym_dmag') return end subroutine sym_dmag PHonon/PH/trntnsc.f900000644000175000017500000000335612341332530012664 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine trntnsc (phi, at, bg, iflg) !----------------------------------------------------------------------- ! ! trasforms a COMPLEX tensor (like the dynamical matrix) ! from crystal to cartesian axis (iflg >= 1) or viceversa (iflg <= -1) ! USE kinds, only : DP implicit none integer :: iflg ! input: gives the versus of the trans. complex(DP) :: phi (3, 3) ! inp/out: the matrix to transform real(DP) :: at (3, 3), bg (3, 3) ! input: the direct lattice vectors ! input: the reciprocal lattice integer :: i, j, k, l ! ! counters on polarizations ! / !/ complex(DP) :: wrk (3, 3) ! a working array if (iflg.gt.0) then ! ! forward transformation (crystal to cartesian axis) ! call zcopy (9, phi, 1, wrk, 1) do i = 1, 3 do j = 1, 3 phi (i, j) = (0.d0, 0.d0) do k = 1, 3 do l = 1, 3 phi (i, j) = phi (i, j) + wrk (k, l) * bg (i, k) * bg (j, l) enddo enddo enddo enddo else ! ! backward transformation (cartesian to crystal axis) ! do i = 1, 3 do j = 1, 3 wrk (i, j) = (0.d0, 0.d0) do k = 1, 3 do l = 1, 3 wrk (i, j) = wrk (i, j) + phi (k, l) * at (k, i) * at (l, j) enddo enddo enddo enddo call zcopy (9, wrk, 1, phi, 1) endif return end subroutine trntnsc PHonon/PH/compute_dvloc.f900000644000175000017500000000446712341332530014040 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine compute_dvloc (mode, dvlocin) !---------------------------------------------------------------------- ! ! This routine calculates dV_bare/dtau * psi for one perturbation ! with a given q. The displacements are described by a vector u. ! The result is stored in dvpsi. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! ! USE kinds, ONLY : DP USE fft_base, ONLY : dffts USE fft_interfaces, ONLY: invfft USE gvect, ONLY : eigts1, eigts2, eigts3, mill, g USE gvecs, ONLY : ngms, nls USE cell_base, ONLY : tpiba USE ions_base, ONLY : nat, ityp USE modes, ONLY : u USE qpoint, ONLY : xq, eigqts USE eqv, ONLY : evq, vlocq implicit none ! ! The dummy variables ! integer :: mode ! input: the actual perturbation complex(DP) :: dvlocin (dffts%nnr) ! output: the change of the local potential ! ! And the local variables ! integer :: na, nt, mu, ig ! counters complex(DP) :: gtau, gu, fact, u1, u2, u3, gu0 ! auxiliary variables call start_clock ('com_dvloc') dvlocin (:) = (0.d0, 0.d0) do na = 1, nat fact = tpiba * (0.d0, -1.d0) * eigqts (na) mu = 3 * (na - 1) if ( abs (u (mu + 1, mode) ) + abs (u (mu + 2, mode) ) + & abs (u (mu + 3, mode) ) > 1.0d-12) then nt = ityp (na) u1 = u (mu + 1, mode) u2 = u (mu + 2, mode) u3 = u (mu + 3, mode) gu0 = xq (1) * u1 + xq (2) * u2 + xq (3) * u3 do ig = 1, ngms gtau = eigts1 (mill(1,ig), na) * eigts2 (mill(2,ig), na) * & eigts3 (mill(3,ig), na) gu = gu0 + g (1, ig) * u1 + g (2, ig) * u2 + g (3, ig) * u3 dvlocin (nls (ig) ) = dvlocin (nls (ig) ) + vlocq (ig, nt) & * gu * fact * gtau enddo endif enddo ! ! Now we compute dV_loc/dtau in real space ! CALL invfft ('Smooth', dvlocin, dffts) call stop_clock ('com_dvloc') return end subroutine compute_dvloc PHonon/PH/dvpsi_e.f900000644000175000017500000001133012341332530012611 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvpsi_e (ik, ipol) !---------------------------------------------------------------------- ! ! On output: dvpsi contains P_c^+ x | psi_ik > in crystal axis ! (projected on at(*,ipol) ) ! ! dvpsi is READ from file if this_pcxpsi_is_on_file(ik,ipol)=.true. ! otherwise dvpsi is COMPUTED and WRITTEN on file (vkb,evc,igk must be set) ! USE kinds, ONLY : DP USE cell_base, ONLY : tpiba2 USE io_global, ONLY : stdout USE klist, ONLY : xk USE gvect, ONLY : g USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE wavefunctions_module, ONLY: evc USE buffers, ONLY : save_buffer, get_buffer USE noncollin_module,ONLY : noncolin, npol USE becmod, ONLY : bec_type, becp, calbec, & allocate_bec_type, deallocate_bec_type USE uspp, ONLY : okvan, nkb, vkb USE uspp_param, ONLY : nh, nhm USE ramanm, ONLY : eth_rps USE eqv, ONLY : dpsi, dvpsi, eprec USE phus, ONLY : becp1 USE qpoint, ONLY : nksq, npwq USE units_ph, ONLY : this_pcxpsi_is_on_file, lrcom, iucom, & lrebar, iuebar USE control_ph, ONLY : nbnd_occ implicit none ! integer, intent(IN) :: ipol, ik ! ! Local variables ! integer :: ig, na, ibnd, jbnd, ikb, jkb, nt, lter, ih, jh, ijkb0, & nrec, is, js, ijs ! counters real(DP), allocatable :: h_diag (:,:) ! the diagonal part of h_scf type(bec_type) :: becp2 ! the scalar products complex(DP), allocatable :: spsi(:,:) real(DP) :: anorm, thresh ! preconditioning cut-off ! the desired convergence of linter logical :: conv_root ! true if convergence has been achieved external ch_psi_all, cg_psi ! call start_clock ('dvpsi_e') dpsi=(0.d0, 0.d0) dvpsi=(0.d0, 0.d0) if (this_pcxpsi_is_on_file(ik,ipol)) then nrec = (ipol - 1)*nksq + ik call get_buffer(dvpsi, lrebar, iuebar, nrec) call stop_clock ('dvpsi_e') return end if ! call allocate_bec_type ( nkb, nbnd, becp2) ! calculate the commutator [H,x_ipol] psi > and store it in dpsi call commutator_Hx_psi (ik, nbnd_occ(ik), becp1(ik), becp2, ipol, dpsi ) ! ! orthogonalize dpsi to the valence subspace: ps = ! Apply -P^+_c ! NB it uses dvpsi as workspace ! CALL orthogonalize(dpsi, evc, ik, ik, dvpsi, npwq) dpsi=-dpsi ! ! dpsi contains P^+_c [H-eS,x] psi_v for the three crystal polarizations ! Now solve the linear systems (H-e_vS)*P_c(x*psi_v)=P_c^+ [H-e_vS,x]*psi_v ! do ig = 1, npw g2kin (ig) = SUM((xk(1:3,ik) +g (1:3, igk (ig)) ) **2) *tpiba2 enddo allocate (h_diag( npwx*npol, nbnd)) h_diag=0.d0 do ibnd = 1, nbnd_occ (ik) do ig = 1, npw h_diag (ig, ibnd) = 1.d0 / max (1.0d0, g2kin (ig) / eprec (ibnd,ik) ) enddo IF (noncolin) THEN do ig = 1, npw h_diag (ig+npwx, ibnd) = 1.d0/max(1.0d0,g2kin(ig)/eprec(ibnd,ik)) enddo END IF enddo ! dvpsi(:,:) = (0.d0, 0.d0) ! thresh = eth_rps call cgsolve_all (ch_psi_all, cg_psi, et (1, ik), dpsi, dvpsi, & h_diag, npwx, npw, thresh, ik, lter, conv_root, anorm, & nbnd_occ (ik), npol) if (.not.conv_root) WRITE( stdout, '(5x,"ik",i4," ibnd",i4, & & " linter: root not converged ",es10.3)') & ik, ibnd, anorm ! CALL flush_unit( stdout ) deallocate (h_diag) ! ! we have now obtained P_c x |psi>. ! In the case of USPP this quantity is needed for the Born ! effective charges, so we save it to disc ! ! In the US case we obtain P_c x |psi>, but we need P_c^+ x | psi>, ! therefore we apply S again, and then subtract the additional term ! furthermore we add the term due to dipole of the augmentation charges. ! if (okvan) then ! ! for effective charges ! nrec = (ipol - 1) * nksq + ik call save_buffer(dvpsi, lrcom, iucom, nrec) ! allocate (spsi ( npwx*npol, nbnd)) CALL calbec (npw, vkb, dvpsi, becp ) CALL s_psi(npwx,npw,nbnd,dvpsi,spsi) call dcopy(2*npwx*npol*nbnd,spsi,1,dvpsi,1) deallocate (spsi) CALL adddvepsi_us(becp1(ik),becp2,ipol,ik,dvpsi) endif IF (nkb > 0) call deallocate_bec_type (becp2) nrec = (ipol - 1)*nksq + ik call save_buffer(dvpsi, lrebar, iuebar, nrec) this_pcxpsi_is_on_file(ik,ipol) = .true. call stop_clock ('dvpsi_e') return end subroutine dvpsi_e PHonon/PH/syme.f900000644000175000017500000000452712341332530012147 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine syme (dvsym) !--------------------------------------------------------------------- ! ! This routine symmetrize the change of the potential due to an ! electric field perturbation. It is assumed that the perturbations ! are on the basis of the crystal ! ! USE fft_base, only : dfftp USE symm_base, only : nsym, s, ftau USE noncollin_module, only : nspin_lsda, nspin_mag USE kinds, only : DP implicit none complex(DP) :: dvsym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, 3) complex(DP), allocatable :: aux (:,:,:,:) ! the potential to symmetrize ! auxiliary quantity integer :: is, ri, rj, rk, i, j, k, irot, ipol, jpol ! counter on spin polarization ! the rotated points ! the point ! counter on symmetries ! counter on polarizations do is = 1, nspin_lsda do ipol = 1, 3 dvsym(:,:,:,is,ipol) = CMPLX(DBLE(dvsym(:,:,:,is,ipol)),0.d0,kind=DP) end do end do if (nsym == 1) return allocate (aux(dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , 3)) do is = 1, nspin_lsda do ipol = 1, 3 aux(:,:,:,ipol) = dvsym(:,:,:,is,ipol) dvsym(:,:,:,is,ipol) = (0.d0, 0.d0) enddo ! ! symmmetrize ! do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do irot = 1, nsym call ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) ! ! ruotaijk find the rotated of i,j,k with the inverse of S ! do ipol = 1, 3 do jpol = 1, 3 dvsym(i,j,k,is,ipol) = dvsym(i,j,k,is,ipol) + & s(ipol,jpol,irot) * aux(ri,rj,rk,jpol) enddo enddo enddo enddo enddo enddo do ipol = 1, 3 dvsym(:,:,:,is,ipol) = dvsym(:,:,:,is,ipol) / DBLE(nsym) enddo enddo deallocate (aux) return end subroutine syme PHonon/PH/cgsolve_all.f900000644000175000017500000002170112341332530013455 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine cgsolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, & ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, npol) !---------------------------------------------------------------------- ! ! iterative solution of the linear system: ! ! ( h - e + Q ) * dpsi = d0psi (1) ! ! where h is a complex hermitean matrix, e is a real sca ! dpsi and d0psi are complex vectors ! ! on input: ! h_psi EXTERNAL name of a subroutine: ! h_psi(ndim,psi,psip) ! Calculates H*psi products. ! Vectors psi and psip should be dimensined ! (ndmx,nvec). nvec=1 is used! ! ! cg_psi EXTERNAL name of a subroutine: ! g_psi(ndmx,ndim,notcnv,psi,e) ! which calculates (h-e)^-1 * psi, with ! some approximation, e.g. (diag(h)-e) ! ! e real unperturbed eigenvalue. ! ! dpsi contains an estimate of the solution ! vector. ! ! d0psi contains the right hand side vector ! of the system. ! ! ndmx integer row dimension of dpsi, ecc. ! ! ndim integer actual row dimension of dpsi ! ! ethr real convergence threshold. solution ! improvement is stopped when the error in ! eq (1), defined as l.h.s. - r.h.s., becomes ! less than ethr in norm. ! ! on output: dpsi contains the refined estimate of the ! solution vector. ! ! d0psi is corrupted on exit ! ! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri ! revised (to reduce memory) 29 May 2004 by S. de Gironcoli ! USE kinds, ONLY : DP USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE control_flags, ONLY : gamma_only USE gvect, ONLY : gstart implicit none ! ! first the I/O variables ! integer :: ndmx, & ! input: the maximum dimension of the vectors ndim, & ! input: the actual dimension of the vectors kter, & ! output: counter on iterations nbnd, & ! input: the number of bands npol, & ! input: number of components of the wavefunctions ik ! input: the k point real(DP) :: & e(nbnd), & ! input: the actual eigenvalue anorm, & ! output: the norm of the error in the solution h_diag(ndmx*npol,nbnd), & ! input: an estimate of ( H - \epsilon ) ethr ! input: the required precision complex(DP) :: & dpsi (ndmx*npol, nbnd), & ! output: the solution of the linear syst d0psi (ndmx*npol, nbnd) ! input: the known term logical :: conv_root ! output: if true the root is converged external h_psi ! input: the routine computing h_psi external cg_psi ! input: the routine computing cg_psi ! ! here the local variables ! integer, parameter :: maxter = 200 ! the maximum number of iterations integer :: iter, ibnd, lbnd ! counters on iteration, bands integer , allocatable :: conv (:) ! if 1 the root is converged complex(DP), allocatable :: g (:,:), t (:,:), h (:,:), hold (:,:) ! the gradient of psi ! the preconditioned gradient ! the delta gradient ! the conjugate gradient ! work space complex(DP) :: dcgamma, dclambda ! the ratio between rho ! step length complex(DP), external :: zdotc REAL(kind=dp), EXTERNAL :: ddot ! the scalar product real(DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:) ! the residue ! auxiliary for h_diag real(DP) :: kter_eff ! account the number of iterations with b ! coefficient of quadratic form ! call start_clock ('cgsolve') allocate ( g(ndmx*npol,nbnd), t(ndmx*npol,nbnd), h(ndmx*npol,nbnd), & hold(ndmx*npol ,nbnd) ) allocate (a(nbnd), c(nbnd)) allocate (conv ( nbnd)) allocate (rho(nbnd),rhoold(nbnd)) allocate (eu ( nbnd)) ! WRITE( stdout,*) g,t,h,hold kter_eff = 0.d0 do ibnd = 1, nbnd conv (ibnd) = 0 enddo g=(0.d0,0.d0) t=(0.d0,0.d0) h=(0.d0,0.d0) hold=(0.d0,0.d0) do iter = 1, maxter ! ! compute the gradient. can reuse information from previous step ! if (iter == 1) then call h_psi (ndim, dpsi, g, e, ik, nbnd) do ibnd = 1, nbnd call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, g(1,ibnd), 1) enddo IF (npol==2) THEN do ibnd = 1, nbnd call zaxpy (ndim, (-1.d0,0.d0), d0psi(ndmx+1,ibnd), 1, & g(ndmx+1,ibnd), 1) enddo END IF endif ! ! compute preconditioned residual vector and convergence check ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd = lbnd+1 call zcopy (ndmx*npol, g (1, ibnd), 1, h (1, ibnd), 1) call cg_psi(ndmx, ndim, 1, h(1,ibnd), h_diag(1,ibnd) ) IF (gamma_only) THEN rho(lbnd)=2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,g(1,ibnd),1) IF(gstart==2) THEN rho(lbnd)=rho(lbnd)-DBLE(h(1,ibnd))*DBLE(g(1,ibnd)) ENDIF ELSE rho(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, g(1,ibnd), 1) ENDIF endif enddo kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd) call mp_sum( rho(1:lbnd) , intra_bgrp_comm ) do ibnd = nbnd, 1, -1 if (conv(ibnd).eq.0) then rho(ibnd)=rho(lbnd) lbnd = lbnd -1 anorm = sqrt (rho (ibnd) ) ! write(6,*) ibnd, anorm if (anorm.lt.ethr) conv (ibnd) = 1 endif enddo ! conv_root = .true. do ibnd = 1, nbnd conv_root = conv_root.and. (conv (ibnd) .eq.1) enddo if (conv_root) goto 100 ! ! compute the step direction h. Conjugate it to previous step ! lbnd = 0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then ! ! change sign to h ! call dscal (2 * ndmx * npol, - 1.d0, h (1, ibnd), 1) if (iter.ne.1) then dcgamma = rho (ibnd) / rhoold (ibnd) call zaxpy (ndmx*npol, dcgamma, hold (1, ibnd), 1, h (1, ibnd), 1) endif ! ! here hold is used as auxiliary vector in order to efficiently compute t = A*h ! it is later set to the current (becoming old) value of h ! lbnd = lbnd+1 call zcopy (ndmx*npol, h (1, ibnd), 1, hold (1, lbnd), 1) eu (lbnd) = e (ibnd) endif enddo ! ! compute t = A*h ! call h_psi (ndim, hold, t, eu, ik, lbnd) ! ! compute the coefficients a and c for the line minimization ! compute step length lambda lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 IF (gamma_only) THEN a(lbnd) = 2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,g(1,ibnd),1) c(lbnd) = 2.0d0*ddot(2*ndmx*npol,h(1,ibnd),1,t(1,lbnd),1) IF (gstart == 2) THEN a(lbnd)=a(lbnd)-DBLE(h(1,ibnd))*DBLE(g(1,ibnd)) c(lbnd)=c(lbnd)-DBLE(h(1,ibnd))*DBLE(t(1,lbnd)) ENDIF ELSE a(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, g(1,ibnd), 1) c(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, t(1,lbnd), 1) ENDIF end if end do call mp_sum( a(1:lbnd), intra_bgrp_comm ) call mp_sum( c(1:lbnd), intra_bgrp_comm ) lbnd=0 do ibnd = 1, nbnd if (conv (ibnd) .eq.0) then lbnd=lbnd+1 dclambda = CMPLX( - a(lbnd) / c(lbnd), 0.d0,kind=DP) ! ! move to new position ! call zaxpy (ndmx*npol, dclambda, h(1,ibnd), 1, dpsi(1,ibnd), 1) ! ! update to get the gradient ! !g=g+lam call zaxpy (ndmx*npol, dclambda, t(1,lbnd), 1, g(1,ibnd), 1) ! ! save current (now old) h and rho for later use ! call zcopy (ndmx*npol, h(1,ibnd), 1, hold(1,ibnd), 1) rhoold (ibnd) = rho (ibnd) endif enddo enddo 100 continue kter = kter_eff deallocate (eu) deallocate (rho, rhoold) deallocate (conv) deallocate (a,c) deallocate (g, t, h, hold) call stop_clock ('cgsolve') return end subroutine cgsolve_all PHonon/PH/psidspsi.f900000644000175000017500000002167312341332530013031 0ustar mbamba! ! Copyright (C) 2003-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine psidspsi (ik, uact, pdsp) !----------========---------------------------------------------------- ! ! This routine calculates ! at q=0. The displacements are described by a vector uact. ! The result is stored in pdsp. The routine is called for each k point ! and for each pattern u. It computes simultaneously all the bands. ! ! USE kinds, ONLY : DP USE cell_base, ONLY : tpiba USE gvect, ONLY : g USE klist, ONLY : xk USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : lsda, current_spin, isk USE spin_orb, ONLY : lspinorb USE noncollin_module, ONLY : noncolin, npol USE wavefunctions_module, ONLY : evc USE wvfct, ONLY : nbnd, npw, npwx, igk USE uspp, ONLY: nkb, vkb, qq, qq_so USE uspp_param,ONLY : nh USE phus, ONLY : becp1, alphap USE control_ph, ONLY : lgamma implicit none ! ! The dummy variables ! integer, intent(in) :: ik ! input: the k point complex(DP) :: uact (3 * nat), pdsp(nbnd,nbnd) ! input: the pattern of displacements ! output: ! ! And the local variables ! integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, jbnd, ijkb0, & ikb, jkb, ih, jh, ipol, is ! counter on atoms ! counter on modes ! the point k ! the point k+q ! counter on G vectors ! auxiliary counter on G vectors ! counter on atomic types ! counter on bands ! auxiliary variable for counting ! counter on becp functions ! counter on becp functions ! counter on n index ! counter on m index ! counter on polarizations real(DP), parameter :: eps = 1.d-12 complex(DP), ALLOCATABLE :: ps1 (:,:), ps2 (:,:,:), aux (:), aux1(:,:), & dspsi(:,:) complex(DP), ALLOCATABLE :: ps1_nc(:,:,:), ps2_nc(:,:,:,:) ! the scalar product ! the scalar product ! a mesh space for psi ! the matrix dspsi logical :: ok ! used to save time if (noncolin) then allocate (ps1_nc ( nkb, npol, nbnd )) allocate (ps2_nc ( nkb, npol, 3, nbnd)) else allocate (ps1 ( nkb, nbnd )) allocate (ps2 ( nkb, 3, nbnd)) endif allocate (dspsi (npwx*npol, nbnd)) allocate (aux ( npwx*npol )) if (lgamma) then ikk = ik ikq = ik else call infomsg ('psidspsi', 'called for lgamma .eq. false') endif if (lsda) current_spin = isk (ikk) if (noncolin) then ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) else ps1(:,:) = (0.d0, 0.d0) ps2(:,:,:) = (0.d0, 0.d0) endif pdsp(:,:) = (0.d0, 0.d0) dspsi = (0.d0,0.d0) ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 do ibnd = 1, nbnd if (noncolin) then if (lspinorb) then ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & (qq_so(ih,jh,1,nt)* & alphap(ipol,ik)%nc(jkb,1,ibnd)+ & qq_so(ih,jh,2,nt)* & alphap(ipol,ik)%nc(jkb,2,ibnd) )* & uact (mu + ipol) ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & (qq_so(ih,jh,3,nt)* & alphap(ipol,ik)%nc(jkb,1,ibnd)+ & qq_so(ih,jh,4,nt)* & alphap(ipol,ik)%nc(jkb,2,ibnd) )* & uact (mu + ipol) ps2_nc(ikb,1,ipol,ibnd)= & ps2_nc(ikb,1,ipol,ibnd) + & (qq_so (ih, jh, 1, nt) * & becp1(ik)%nc (jkb, 1, ibnd) + & qq_so (ih, jh, 2, nt) * & becp1(ik)%nc (jkb, 2, ibnd) )* & (0.d0, -1.d0)* uact (mu + ipol) * tpiba ps2_nc(ikb,2,ipol,ibnd)= & ps2_nc(ikb,2,ipol,ibnd) + & (qq_so (ih, jh, 3, nt) * & becp1(ik)%nc (jkb, 1, ibnd) + & qq_so (ih, jh, 4, nt) * & becp1(ik)%nc (jkb, 2, ibnd) )* & (0.d0, -1.d0)* uact (mu + ipol) * tpiba else do is=1,npol ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & qq(ih,jh,nt)* & alphap(ipol,ik)%nc(jkb,is,ibnd)* & uact (mu + ipol) ps2_nc(ikb,is,ipol,ibnd)= & ps2_nc(ikb,is,ipol,ibnd) + & qq (ih, jh, nt) *(0.d0, -1.d0)* & becp1(ik)%nc (jkb,is,ibnd) * & uact (mu + ipol) * tpiba enddo endif else ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & qq (ih, jh, nt) * & alphap(ipol,ik)%k(jkb,ibnd) * & uact (mu + ipol) ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & qq (ih, jh, nt) * & (0.d0, -1.d0) * & becp1(ik)%k (jkb, ibnd) * & uact (mu + ipol) * tpiba endif enddo enddo enddo enddo endif ijkb0= ijkb0 + nh (nt) endif enddo enddo ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dspsi, npwx) else call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dspsi, npwx) ! dspsi = matmul(vkb,ps1)+ dspsi endif endif ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. do ibnd = 1, nbnd if (noncolin) then ok = ok.or. (ABS (ps2_nc (ikb, 1, ipol, ibnd) ) .gt.eps) & .or. (ABS (ps2_nc (ikb, 2, ipol, ibnd) ) .gt.eps) else ok = ok.or. (ABS (ps2 (ikb, ipol, ibnd) ) .gt.eps) endif enddo if (ok) then do ig = 1, npw igg = igk (ig) aux (ig) = vkb(ig, ikb) * & (xk(ipol, ik) + g(ipol, igg) ) enddo do ibnd = 1, nbnd if (noncolin) then dspsi(1:npw,ibnd) = ps2_nc(ikb,1,ipol,ibnd) * aux(1:npw) & + dspsi(1:npw,ibnd) dspsi(1+npwx:npw+npwx,ibnd) = ps2_nc(ikb,2,ipol,ibnd)* & aux(1:npw) + dspsi(1+npwx:npw+npwx,ibnd) else dspsi(1:npw,ibnd) = ps2(ikb,ipol,ibnd) * aux(1:npw) & + dspsi(1:npw,ibnd) endif enddo endif enddo enddo do ibnd = 1, nbnd do jbnd=1, nbnd pdsp(ibnd,jbnd) = & dot_product(evc(1:npwx*npol,ibnd),dspsi(1:npwx*npol,jbnd)) enddo enddo if (allocated(aux)) deallocate (aux) if (noncolin) then if (allocated(ps2_nc)) deallocate (ps2_nc) if (allocated(ps1_nc)) deallocate (ps1_nc) else if (allocated(ps2)) deallocate (ps2) if (allocated(ps1)) deallocate (ps1) endif if (allocated(dspsi)) deallocate (dspsi) return end subroutine psidspsi PHonon/PH/gmressolve_all.f900000644000175000017500000002357312341332530014212 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine gmressolve_all (h_psi, cg_psi, e, d0psi, dpsi, h_diag, & ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, m) !---------------------------------------------------------------------- ! ! iterative solution of the linear system by GMRES(m) method: ! ! ( h - e + Q ) * dpsi = d0psi (1) ! ! where h is a complex hermitean matrix, e is a complex sca ! dpsi and d0psi are complex vectors ! ! on input: ! h_psi EXTERNAL name of a subroutine: ! h_psi(ndim,psi,psip) ! Calculates H*psi products. ! Vectors psi and psip should be dimensined ! (ndmx,nvec). nvec=1 is used! ! ! cg_psi EXTERNAL name of a subroutine: ! g_psi(ndmx,ndim,notcnv,psi,e) ! which calculates (h-e)^-1 * psi, with ! some approximation, e.g. (diag(h)-e) ! ! e complex unperturbed eigenvalue plus ! imaginary frequency. ! ! dpsi contains an estimate of the solution ! vector. ! ! d0psi contains the right hand side vector ! of the system. ! ! ndmx integer row dimension of dpsi, ecc. ! ! ndim integer actual row dimension of dpsi ! ! ethr real convergence threshold. solution ! improvement is stopped when the error in ! eq (1), defined as l.h.s. - r.h.s., becomes ! less than ethr in norm. ! ! m integer # of basis vectors ! ! on output: dpsi contains the refined estimate of the ! solution vector. ! ! d0psi is corrupted on exit ! ! revised (extensively) 6 Apr 1997 by A. Dal Corso & F. Mauri ! revised (to reduce memory) 29 May 2004 by S. de Gironcoli ! USE kinds, only : DP USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none ! ! first the I/O variables ! integer :: ndmx, & ! input: the maximum dimension of the vectors ndim, & ! input: the actual dimension of the vectors kter, & ! output: counter on iterations nbnd, & ! input: the number of bands ik, & ! input: the k point m ! # of basic vector real(kind=DP) :: & anorm, & ! output: the norm of the error in the solution ethr ! input: the required precision complex(kind=DP) :: h_diag(ndmx,nbnd) ! input: an estimate of ( H - \epsilon - iu ) complex(kind=DP) :: & e(nbnd), & ! input: the actual eigenvalue plus imaginary freq. dpsi (ndmx, nbnd), & ! output: the solution of the linear syst d0psi (ndmx, nbnd) ! input: the known term logical :: conv_root ! output: if true the root is converged external h_psi ! input: the routine computing h_psi external cg_psi ! input: the routine computing cg_psi ! ! here the local variables ! integer, parameter :: maxter = 5000 ! the maximum number of iterations integer :: iter, ibnd, i, j, bnd ! counters on iteration, bands ! control variables integer , allocatable :: conv (:) ! if 1 the root is converged complex(kind=DP), allocatable :: r (:,:), v(:,:,:), w (:,:)!, zz(:,:), p(:,:), pp(:,:) ! the gradient of psi ! the preconditioned gradient ! the delta gradient ! the conjugate gradient ! work space complex(kind=DP) :: bk, ak ! the ratio between rho ! step length complex(kind=DP), external :: zdotc ! the scalar product real(kind=DP) :: t complex(kind=DP):: c, s, ei real(kind=DP), allocatable :: bet (:) real(kind=DP), allocatable :: res (:) complex(kind=DP) :: hm (m+1,m), & ! the Hessenberg matrix e1(m+1) ! unit vector complex(kind=DP) :: hm4para(1) ! temp variable for hm in paralell calculation ! real(kind=DP), allocatable :: rho (:), rhoold (:), eu (:), a(:), c(:) ! the residue ! auxiliary for h_diag real(kind=DP) :: kter_eff ! account the number of iterations with b ! coefficient of quadratic form ! integer :: lbnd ! ! ! call start_clock ('gmres_solve') ! if (m .lt. 1) then write(*,*) '# of basis vectors is less than 1. Stop' stop else if (m .gt. 30) then write(*,*) '# of basis vectors is too large. Stop' stop endif ! allocate ( r(ndmx,nbnd), v(ndmx,nbnd,m+1), w(ndmx,nbnd)) allocate (conv ( nbnd)) allocate (bet(nbnd), res(nbnd)) ! WRITE( stdout,*) g,t,h,hold kter_eff = 0.d0 do ibnd = 1, nbnd conv (ibnd) = 0 enddo ! do iter = 1, maxter ! !print*, 'iter=', iter do ibnd = 1, nbnd ! loop over bands ! if (conv(ibnd) .eq. 0) then ! ! preliminary step to construct the basis set ! ! r = H*dpsi call h_psi (ndim, dpsi(1,ibnd), r(1,ibnd), e(ibnd), ik, 1) !print*,'dpsi',sum(dpsi),sum(d0psi) ! ! r = H*dpsi - d0psi call zaxpy (ndim, (-1.d0,0.d0), d0psi(1,ibnd), 1, r(1,ibnd), 1) !print*,'r1',sum(dpsi),sum(d0psi) ! change the size of r : r = d0psi - H*dpsi call dscal (2 * ndim, - 1.d0, r (1, ibnd), 1) !print*,'r2',sum(dpsi),sum(d0psi) ! compute the preconditioned r : r = M^-1*r call cg_psi(ndmx, ndim, 1, r(1,ibnd), h_diag(1,ibnd), 1 ) !print*,'r3',sum(dpsi),sum(d0psi) ! norm of pre. r : bet = |r| bet(ibnd) = zdotc (ndim, r(1,ibnd), 1, r(1,ibnd), 1) #ifdef __MPI call mp_sum ( bet(ibnd), intra_bgrp_comm ) #endif bet(ibnd) = sqrt( bet(ibnd) ) ! endif ! enddo ! ! check the convergence ! lbnd = 0 do ibnd = 1, nbnd ! if ( conv(ibnd) .eq. 0 ) then lbnd = lbnd + 1 !if (mod(iter,10) .eq. 0) print*, iter, bet(ibnd), ethr if (bet(ibnd) .lt. ethr) conv(ibnd) = 1 endif ! enddo kter_eff = kter_eff + DBLE (lbnd) / DBLE (nbnd) ! conv_root = .true. do ibnd = 1, nbnd conv_root = conv_root .and. (conv (ibnd) .eq. 1) enddo if (conv_root) goto 100 ! ! ! do ibnd = 1, nbnd ! if ( conv(ibnd) .eq. 0 ) then ! hm (:,:) = (0.d0, 0.d0) ! normalize pre. r and keep in v(1) call dscal (2 * ndim, 1.d0/bet(ibnd), r (1, ibnd), 1) j = 1 call zcopy (ndim, r (1, ibnd), 1, v (1, ibnd, j), 1) !print*,'v',sum(r(1:ndim,ibnd)) ! ! ! loop to construct basis set ! ! do j = 1, m ! w = A*v call h_psi (ndim, v(1,ibnd,j), w(1,ibnd), e, ik, 1) ! NEED to be checked !print*,'w1',sum(w(:,ibnd)) ! ! compute w = M^-1*A*v call cg_psi(ndmx, ndim, 1, w(1,ibnd), h_diag(1,ibnd), 1 ) !print*,'w2',sum(w(:,ibnd)) !print*,'h_diag',sum(h_diag) ! do i = 1, j ! ! compute hm(i,j) ! hm(i,j) = zdotc (ndim, w(1,ibnd), 1, v(1,ibnd,i), 1) hm4para(1) = zdotc (ndim, w(1,ibnd), 1, v(1,ibnd,i), 1) #ifdef __MPI call mp_sum ( hm4para, intra_bgrp_comm ) #endif hm(i,j) = hm4para(1) ! w = w - hm_ij*v_i call zaxpy (ndim, -hm(i,j), v(1,ibnd,i), 1, w(1,ibnd), 1) ! enddo ! compute hm(j+1,j) ! hm(j+1,j) = zdotc (ndim, w(1,ibnd), 1, w(1,ibnd), 1) hm4para(1) = zdotc (ndim, w(1,ibnd), 1, w(1,ibnd), 1) #ifdef __MPI call mp_sum ( hm4para, intra_bgrp_comm ) #endif hm(j+1,j) = hm4para(1) ! compute v(j+1) call dscal (2 * ndim, 1.d0/real(hm(j+1,j)), w (1, ibnd), 1) call zcopy (ndim, w (1, ibnd), 1, v (1, ibnd, j+1), 1) ! enddo ! ! compute ym that minimize |beta*e_1 -hm*y| ! ! initilize vector e1 e1(1) = 1.d0 * bet(ibnd) e1(2:m+1) = 0.d0 ! ! transform hm to upper triangle matrix do i = 1, m ! t = sqrt( abs(hm(i,i))**2 + abs(hm(i+1,i))**2 ) c = hm(i,i) / t s = hm(i+1,i) / t ! do j = i, m ! ei = hm(i,j) hm(i,j) = hm(i,j) * c + hm(i+1,j) * s hm(i+1,j) = - s * ei + c * hm(i+1,j) enddo ! ei = e1(i) e1(i) = e1(i)*c + e1(i+1)*s e1(i+1) = - ei*s + e1(i+1)*c ! enddo ! res(ibnd) = e1(m+1) ! ! back subtitution to find ym (kept in e1) e1(m+1) = (0.d0, 0.d0) e1(m) = e1(m) / hm(m,m) ! do i = m-1, 1, -1 do j = m, i+1, -1 e1(i) = e1(i) - e1(j)*hm(i,j) enddo e1(i) = e1(i) / hm(i,i) enddo ! ! compute the new dpsi do i = 1, m do j = 1, ndmx dpsi(j, ibnd) = dpsi(j, ibnd) + e1(i)*v(j,ibnd,i) enddo enddo ! end if ! enddo ! of loop over bands ! enddo ! loop over iteration ! 100 continue kter = kter_eff ! deallocate (bet, res) deallocate (conv) deallocate (r, v, w) ! call stop_clock ('gmres_solve') ! return ! end subroutine gmressolve_all PHonon/PH/incdrhoscf.f900000644000175000017500000001164212341332530013310 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhoscf (drhoscf, weight, ik, dbecsum, dpsi) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! ! USE kinds, only : DP USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE fft_base, ONLY: dffts USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE wvfct, ONLY : npw, igk, npwx, nbnd USE uspp_param,ONLY: nhm USE wavefunctions_module, ONLY: evc USE qpoint, ONLY : npwq, igkq, ikks USE control_ph, ONLY : nbnd_occ USE mp_bands, ONLY : me_bgrp, inter_bgrp_comm, ntask_groups USE mp, ONLY : mp_sum implicit none ! I/O variables integer, INTENT (IN) :: ik ! input: the k point real(DP), INTENT (IN) :: weight ! input: the weight of the k point complex(DP), INTENT (IN) :: dpsi (npwx,nbnd) ! input: the perturbed wfc for the given k point complex(DP), INTENT (INOUT) :: drhoscf (dffts%nnr), dbecsum (nhm*(nhm+1)/2,nat) ! input/output: the accumulated change to the charge density and dbecsum ! ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: psi (:), dpsic (:) ! the wavefunctions in real space ! the change of wavefunctions in real space complex(DP), allocatable :: tg_psi(:), tg_dpsi(:), tg_drho(:) integer :: ibnd, ikk, ir, ig, incr, v_siz, idx, ioff ! counters call start_clock ('incdrhoscf') IF (ntask_groups > 1) dffts%have_task_groups=.TRUE. allocate (dpsic( dffts%nnr)) allocate (psi ( dffts%nnr)) wgt = 2.d0 * weight / omega ikk = ikks(ik) incr=1 ! IF (dffts%have_task_groups) THEN ! v_siz = dffts%tg_nnr * dffts%nogrp ! ALLOCATE( tg_psi( v_siz ) ) ALLOCATE( tg_dpsi( v_siz ) ) ALLOCATE( tg_drho( v_siz ) ) ! incr = dffts%nogrp ! ENDIF ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! do ibnd = 1, nbnd_occ(ikk), incr ! IF (dffts%have_task_groups) THEN ! tg_drho=(0.0_DP, 0.0_DP) tg_psi=(0.0_DP, 0.0_DP) tg_dpsi=(0.0_DP, 0.0_DP) ! ioff = 0 ! DO idx = 1, dffts%nogrp ! ! ... dffts%nogrp ffts at the same time. We prepare both ! evc (at k) and dpsi (at k+q) ! IF( idx + ibnd - 1 <= nbnd_occ(ikk) ) THEN ! DO ig = 1, npw tg_psi( nls( igk( ig ) ) + ioff ) = evc( ig, idx+ibnd-1 ) END DO DO ig = 1, npwq tg_dpsi( nls( igkq( ig ) ) + ioff ) = dpsi( ig, idx+ibnd-1 ) END DO ! END IF ! ioff = ioff + dffts%tg_nnr ! END DO CALL invfft ('Wave', tg_psi, dffts) CALL invfft ('Wave', tg_dpsi, dffts) do ir = 1, dffts%tg_npp( me_bgrp + 1 ) * dffts%nr1x * dffts%nr2x tg_drho (ir) = tg_drho (ir) + wgt * CONJG(tg_psi (ir) ) * & tg_dpsi (ir) enddo ! ! reduce the group charge (equivalent to sum over bands of ! orbital group) ! CALL mp_sum( tg_drho, gid = dffts%ogrp_comm ) ! ioff = 0 DO idx = 1, dffts%nogrp IF( me_bgrp == dffts%nolist( idx ) ) EXIT ioff = ioff + dffts%nr1x * dffts%nr2x * & dffts%npp( dffts%nolist( idx ) + 1 ) END DO ! ! copy the charge back to the proper processor location ! DO ir = 1, dffts%nnr drhoscf(ir) = drhoscf(ir) + tg_drho(ir+ioff) END DO ELSE psi (:) = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ) ) = evc (ig, ibnd) enddo CALL invfft ('Wave', psi, dffts) dpsic(:) = (0.d0, 0.d0) do ig = 1, npwq dpsic (nls (igkq (ig) ) ) = dpsi (ig, ibnd) enddo CALL invfft ('Wave', dpsic, dffts) do ir = 1, dffts%nnr drhoscf (ir) = drhoscf (ir) + wgt * CONJG(psi (ir) ) * dpsic (ir) enddo ENDIF enddo call addusdbec (ik, weight, dpsi, dbecsum) deallocate (psi) deallocate (dpsic) IF (dffts%have_task_groups) THEN DEALLOCATE(tg_psi) DEALLOCATE(tg_dpsi) DEALLOCATE(tg_drho) ENDIF dffts%have_task_groups=.FALSE. call stop_clock ('incdrhoscf') return end subroutine incdrhoscf PHonon/PH/clinear.f900000644000175000017500000001246712341332530012611 0ustar mbamba SUBROUTINE clinear(nk1,nk2,nk3,nti,ntj,ntk,point,noint) USE kinds, ONLY : DP implicit none integer :: ll,iold,jold,kold,jnew,knew,istep,jstep,kstep integer :: ik1,ik2,ij1,ij2,ii1,ii2,nk1,nk2,nk3,ntk,ntj,nti integer :: npr,nkr integer :: np1, np2, np3 complex(DP) :: point(*), noint(*) ! nk1=nk2=nk3=32 --> 32768 ! np1=np2=np3=96 --> 884736 nkr = nk1*nk2*nk3 IF (nti==1.AND.ntj==1.AND.ntk==1) THEN noint(1:nkr)=point(1:nkr) RETURN ENDIF np1=nk1*nti np2=nk2*ntj np3=nk3*ntk npr = np1*np2*np3 nkr = nk1*nk2*nk3 ll = 0 iold = 1 jold = 1 do kold = 1,nk3-1 ik1 = kold ik2 = kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = nk3 ik2 = 1 do kstep = 0,ntk-1 ll=ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo do jold = 2,nk2 ll=ll+np3*(ntj-1) do kold = 1,nk3-1 ik1 = nk3*(jold-1) + kold ik2 = nk3*(jold-1) + kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = jold*nk3 ik2 = (jold-1)*nk3 + 1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo ll=ll-np3*ntj do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (jold-2)*np3*ntj + knew ij2 = (jold-1)*np3*ntj + knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll+np3 enddo !jold do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (nk2-1)*np3*ntj + knew ij2 = knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll+(nti-1)*np2*np3 do iold = 2,nk1 jold = 1 do kold = 1,nk3-1 ik1 = (iold-1)*nk2*nk3 + kold ik2 = (iold-1)*nk2*nk3 + kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = (iold-1)*nk2*nk3 + nk3 ik2 = (iold-1)*nk2*nk3 + 1 do kstep = 0,ntk-1 ll=ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo do jold = 2,nk2 ll=ll+np3*(ntj-1) do kold = 1,nk3-1 ik1 = (iold-1)*nk3*nk2 + nk3*(jold-1) + kold ik2 = (iold-1)*nk3*nk2 + nk3*(jold-1) + kold+1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo !kstep enddo !kold ik1 = (iold-1)*nk2*nk3 + jold*nk3 ik2 = (iold-1)*nk2*nk3 + (jold-1)*nk3 + 1 do kstep = 0,ntk-1 ll = ll+1 noint(ll) = point(ik1) + (point(ik2)-point(ik1))/ntk*kstep enddo ll=ll-np3*ntj do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (iold-1)*np2*np3*nti + (jold-2)*np3*ntj + knew ij2 = (iold-1)*np2*np3*nti + (jold-1)*np3*ntj + knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll+np3 enddo !jold do jstep=1,ntj-1 do knew=1,np3 ll = ll+1 ij1 = (iold-1)*np2*np3*nti + (nk2-1)*np3*ntj + knew ij2 = (iold-1)*np2*np3*nti + knew noint(ll) = noint(ij1) + (noint(ij2)-noint(ij1))/ntj*jstep enddo !knew enddo !jstep ll=ll-nti*np2*np3 do istep=1,nti-1 do jnew=1,np2 do knew=1,np3 ll = ll+1 ii1 = (iold-2)*np2*np3*nti + (jnew-1)*np3 + knew ii2 = (iold-1)*np2*np3*nti + (jnew-1)*np3 + knew noint(ll) = noint(ii1) + (noint(ii2)-noint(ii1))/nti*istep enddo !knew enddo !jnew enddo !istep ll=ll+nti*np2*np3 enddo !iold ll = ll - (nti-1)*np2*np3 do istep=1,nti-1 do jnew=1,np2 do knew=1,np3 ll = ll+1 ii1 = (nk1-1)*np2*np3*nti + (jnew-1)*np3 + knew ii2 = (jnew-1)*np3 + knew noint(ll) = noint(ii1) + (noint(ii2)-noint(ii1))/nti*istep enddo !knew enddo !jnew enddo !istep RETURN END SUBROUTINE clinear PHonon/PH/newdq.f900000644000175000017500000001127112341332530012302 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine newdq (dvscf, npe) !---------------------------------------------------------------------- ! ! This routine computes the contribution of the selfconsistent ! change of the potential to the known part of the linear ! system and adds it to dvpsi. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, nspin_mag USE cell_base, ONLY : omega USE fft_base, ONLY : dfftp USE fft_interfaces, ONLY : fwfft USE gvect, ONLY : g, gg, ngm, mill, eigts1, eigts2, eigts3, nl USE uspp, ONLY: okvan USE uspp_param, ONLY : upf, lmaxq, nh, nhm USE paw_variables, ONLY : okpaw USE phus, ONLY : int3, int3_paw USE qpoint, ONLY : xq, eigqts USE control_ph, ONLY : lgamma USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none ! ! The dummy variables ! integer :: npe ! input: the number of perturbations complex(DP) :: dvscf (dfftp%nnr, nspin_mag, npe) ! input: the change of the self ! consistent pot. ! ! And the local variables ! integer :: na, ig, nt, ir, ipert, is, ih, jh ! countera real(DP), allocatable :: qmod (:), qg (:,:), ylmk0 (:,:) ! the modulus of q+G ! the values of q+G ! the spherical harmonics complex(DP), external :: zdotc ! the scalar product function complex(DP), allocatable :: aux1 (:), aux2 (:,:), veff (:), qgm(:) ! work space if (.not.okvan) return call start_clock ('newdq') int3 (:,:,:,:,:) = (0.d0, 0.0d0) allocate (aux1 (ngm)) allocate (aux2 (ngm , nspin_mag)) allocate (veff (dfftp%nnr)) allocate (ylmk0(ngm , lmaxq * lmaxq)) allocate (qgm (ngm)) allocate (qmod (ngm)) if (.not.lgamma) allocate (qg (3, ngm)) ! ! first compute the spherical harmonics ! if (.not.lgamma) then call setqmod (ngm, xq, g, qmod, qg) call ylmr2 (lmaxq * lmaxq, ngm, qg, qmod, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo else call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmod (ig) = sqrt (gg (ig) ) enddo endif ! ! and for each perturbation of this irreducible representation ! integrate the change of the self consistent potential and ! the Q functions ! do ipert = 1, npe do is = 1, nspin_mag do ir = 1, dfftp%nnr veff (ir) = dvscf (ir, is, ipert) enddo CALL fwfft ('Dense', veff, dfftp) do ig = 1, ngm aux2 (ig, is) = veff (nl (ig) ) enddo enddo do nt = 1, ntyp if (upf(nt)%tvanp ) then do ih = 1, nh (nt) do jh = ih, nh (nt) call qvan2 (ngm, ih, jh, nt, qmod, qgm, ylmk0) do na = 1, nat if (ityp (na) == nt) then do ig = 1, ngm aux1(ig) = qgm(ig) * eigts1(mill(1,ig),na) * & eigts2(mill(2,ig),na) * & eigts3(mill(3,ig),na) * & eigqts(na) enddo do is = 1, nspin_mag int3(ih,jh,ipert,na,is) = omega * & zdotc(ngm,aux1,1,aux2(1,is),1) enddo endif enddo enddo enddo do na = 1, nat if (ityp(na) == nt) then ! ! We use the symmetry properties of the ps factor ! do ih = 1, nh (nt) do jh = ih, nh (nt) do is = 1, nspin_mag int3(jh,ih,ipert,na,is) = int3(ih,jh,ipert,na,is) enddo enddo enddo endif enddo endif enddo enddo #ifdef __MPI call mp_sum ( int3, intra_bgrp_comm ) #endif IF (noncolin) CALL set_int3_nc(npe) IF (okpaw) int3=int3+int3_paw if (.not.lgamma) deallocate (qg) deallocate (qmod) deallocate (qgm) deallocate (ylmk0) deallocate (veff) deallocate (aux2) deallocate (aux1) call stop_clock ('newdq') return end subroutine newdq PHonon/PH/dvanqq.f900000644000175000017500000002324612341332530012463 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------- subroutine dvanqq !---------------------------------------------------------------------- ! ! This routine calculates four integrals of the Q functions and ! its derivatives with V_loc and V_eff which are used ! to compute term dV_bare/dtau * psi in addusdvqpsi and in addusdynmat. ! The result is stored in int1,int2,int4,int5. The routine is called ! only once. int4 and int5 are deallocated after use in addusdynmat. ! int1 -> Eq. B20 of Ref.[1] ! int2 -> Eq. B21 of Ref.[1] ! int4 -> Eq. B23 of Ref.[1] ! int5 -> Eq. B24 of Ref.[1] ! ! [1] PRB 64, 235118 (2001). ! USE kinds, only : DP USE cell_base, ONLY : omega, tpiba2, tpiba USE ions_base, ONLY : nat, ityp, ntyp => nsp USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft use gvect, only : ngm, gg, nl, g, mill, eigts1, eigts2, eigts3 use spin_orb, only : lspinorb use scf, only : v, vltot use noncollin_module, ONLY : noncolin, nspin_mag USE uspp, ONLY: okvan, ijtoh USE uspp_param, ONLY: upf, lmaxq, nh USE phus, ONLY : int1, int2, int4, int4_nc, int5, int5_so USE eqv, ONLY : vlocq USE qpoint, ONLY : eigqts, xq USE control_ph, ONLY : rec_code_read, lgamma USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none ! ! And the local variables ! integer :: nt, na, nb, ig, nta, ntb, ir, ih, jh, ijh, ipol, jpol, is ! counters real(DP), allocatable :: qmod (:), qmodg (:), qpg (:,:), & ylmkq (:,:), ylmk0 (:,:) ! the modulus of q+G ! the modulus of G ! the q+G vectors ! the spherical harmonics complex(DP) :: fact, fact1, zdotc complex(DP), allocatable :: aux1 (:), aux2 (:),& aux3 (:), aux5 (:), veff (:,:), sk(:) ! work space complex(DP), allocatable, target :: qgm(:) ! the augmentation function at G complex(DP), pointer :: qgmq (:) ! the augmentation function at q+G if (.not.okvan) return if (rec_code_read >= -20) return call start_clock ('dvanqq') int1(:,:,:,:,:) = (0.d0, 0.d0) int2(:,:,:,:,:) = (0.d0, 0.d0) int4(:,:,:,:,:) = (0.d0, 0.d0) int5(:,:,:,:,:) = (0.d0, 0.d0) allocate (sk ( ngm)) allocate (aux1( ngm)) allocate (aux2( ngm)) allocate (aux3( ngm)) allocate (aux5( ngm)) allocate (qmodg( ngm)) allocate (ylmk0( ngm , lmaxq * lmaxq)) allocate (qgm ( ngm)) if (.not.lgamma) then allocate (ylmkq(ngm , lmaxq * lmaxq)) allocate (qmod( ngm)) allocate (qgmq( ngm)) else qgmq =>qgm endif ! ! compute spherical harmonics ! call ylmr2 (lmaxq * lmaxq, ngm, g, gg, ylmk0) do ig = 1, ngm qmodg (ig) = sqrt (gg (ig) ) enddo if (.not.lgamma) then allocate (qpg (3, ngm)) call setqmod (ngm, xq, g, qmod, qpg) call ylmr2 (lmaxq * lmaxq, ngm, qpg, qmod, ylmkq) deallocate (qpg) do ig = 1, ngm qmod (ig) = sqrt (qmod (ig) ) enddo endif ! ! we start by computing the FT of the effective potential ! allocate (veff ( dfftp%nnr , nspin_mag)) do is = 1, nspin_mag if (nspin_mag.ne.4.or.is==1) then do ir = 1, dfftp%nnr veff (ir, is) = CMPLX(vltot (ir) + v%of_r (ir, is), 0.d0,kind=DP) enddo else do ir = 1, dfftp%nnr veff (ir, is) = CMPLX(v%of_r (ir, is), 0.d0,kind=DP) enddo endif CALL fwfft ('Dense', veff (:, is), dfftp) enddo ! ! We compute here four of the five integrals needed in the phonon ! fact1 = CMPLX(0.d0, - tpiba * omega,kind=DP) ! do ntb = 1, ntyp if (upf(ntb)%tvanp ) then do ih = 1, nh (ntb) do jh = ih, nh (ntb) ijh = ijtoh(ih,jh,ntb) ! ! compute the augmentation function ! call qvan2 (ngm, ih, jh, ntb, qmodg, qgm, ylmk0) ! if (.not.lgamma) call qvan2 (ngm, ih, jh, ntb, qmod, qgmq, ylmkq) ! ! NB: for this integral the moving atom and the atom of Q ! do not necessarily coincide ! do nb = 1, nat if (ityp (nb) == ntb) then do ig = 1, ngm aux1 (ig) = qgmq (ig) * eigts1 (mill(1,ig), nb) & * eigts2 (mill(2,ig), nb) & * eigts3 (mill(3,ig), nb) enddo do na = 1, nat fact = eigqts (na) * CONJG(eigqts (nb) ) ! ! nb is the atom of the augmentation function ! nta = ityp (na) do ig=1, ngm sk(ig)=vlocq(ig,nta) * eigts1(mill(1,ig), na) & * eigts2(mill(2,ig), na) & * eigts3(mill(3,ig), na) enddo do ipol = 1, 3 do ig=1, ngm aux5(ig)= sk(ig) * (g (ipol, ig) + xq (ipol) ) enddo int2 (ih, jh, ipol, na, nb) = fact * fact1 * & zdotc (ngm, aux1, 1, aux5, 1) do jpol = 1, 3 if (jpol >= ipol) then do ig = 1, ngm aux3 (ig) = aux5 (ig) * & (g (jpol, ig) + xq (jpol) ) enddo int5 (ijh, ipol, jpol, na, nb) = & CONJG(fact) * tpiba2 * omega * & zdotc (ngm, aux3, 1, aux1, 1) else int5 (ijh, ipol, jpol, na, nb) = & int5 (ijh, jpol, ipol, na, nb) endif enddo enddo enddo if (.not.lgamma) then do ig = 1, ngm aux1 (ig) = qgm (ig) * eigts1 (mill(1,ig), nb) & * eigts2 (mill(2,ig), nb) & * eigts3 (mill(3,ig), nb) enddo endif do is = 1, nspin_mag do ipol = 1, 3 do ig = 1, ngm aux2 (ig) = veff (nl (ig), is) * g (ipol, ig) enddo int1 (ih, jh, ipol, nb, is) = - fact1 * & zdotc (ngm, aux1, 1, aux2, 1) do jpol = 1, 3 if (jpol >= ipol) then do ig = 1, ngm aux3 (ig) = aux2 (ig) * g (jpol, ig) enddo int4 (ijh, ipol, jpol, nb, is) = - tpiba2 * & omega * zdotc (ngm, aux3, 1, aux1, 1) else int4 (ijh, ipol, jpol, nb, is) = & int4 (ijh, jpol, ipol, nb, is) endif enddo enddo enddo endif enddo enddo enddo do ih = 1, nh (ntb) do jh = ih + 1, nh (ntb) ! ! We use the symmetry properties of the integral factor ! do nb = 1, nat if (ityp (nb) == ntb) then do ipol = 1, 3 do is = 1, nspin_mag int1(jh,ih,ipol,nb,is) = int1(ih,jh,ipol,nb,is) enddo do na = 1, nat int2(jh,ih,ipol,na,nb) = int2(ih,jh,ipol,na,nb) enddo enddo endif enddo enddo enddo endif enddo call mp_sum( int1, intra_bgrp_comm ) call mp_sum( int2, intra_bgrp_comm ) call mp_sum( int4, intra_bgrp_comm ) call mp_sum( int5, intra_bgrp_comm ) IF (noncolin) THEN CALL set_int12_nc(0) int4_nc = (0.d0, 0.d0) IF (lspinorb) int5_so = (0.d0, 0.d0) DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_int4_so(int4,na) CALL transform_int5_so(int5,na) ELSE CALL transform_int4_nc(int4,na) IF (lspinorb) CALL transform_int5_nc(int5,na) END IF END IF END DO END IF END DO END IF ! do ih=1,nh(1) ! do jh=1,nh(1) ! do ipol=1,3 ! WRITE( stdout,'(3i5,2f20.10)') ipol,ih,jh,int2(ih,jh,ipol,1,1) ! enddo ! enddo ! enddo ! call stop_ph(.true.) deallocate (veff) if (.not.lgamma) then deallocate(qgmq) deallocate (qmod) deallocate (ylmkq) endif deallocate (qgm) deallocate (ylmk0) deallocate (qmodg) deallocate (aux5) deallocate (aux3) deallocate (aux2) deallocate (aux1) deallocate (sk) call stop_clock ('dvanqq') return end subroutine dvanqq PHonon/PH/set_irr_sym.f900000644000175000017500000001237112341332530013525 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine set_irr_sym_new ( t, tmq, npertx ) !--------------------------------------------------------------------- ! ! This subroutine computes: ! 1) the matrices which represent the small group of q on the ! pattern basis. ! USE kinds, ONLY : DP USE constants, ONLY: tpi USE ions_base, ONLY : nat USE cell_base, ONLY : at, bg USE symm_base, ONLY : s, irt USE qpoint, ONLY : xq USE modes, ONLY : nsymq, u, irotmq, nirr, npert, rtau, minus_q USE control_flags, ONLY : modenum USE mp, ONLY : mp_bcast USE mp_images, ONLY : intra_image_comm USE io_global, ONLY : ionode_id implicit none ! ! first the dummy variables ! integer, intent(in) :: npertx ! input: maximum dimension of the irreducible representations ! complex(DP), intent(out) :: t(npertx, npertx, 48, 3*nat), & tmq (npertx, npertx, 3*nat) ! output: the symmetry matrices ! output: the matrice sending q -> -q+G ! ! here the local variables ! integer :: na, imode, jmode, ipert, jpert, kpert, nsymtot, imode0, & irr, ipol, jpol, isymq, irot, sna ! counters and auxiliary variables real(DP) :: arg ! the argument of the phase complex(DP) :: wrk_u (3, nat), wrk_ru (3, nat), fase, wrk ! pattern ! rotated pattern ! the phase factor ! ! We compute the matrices which represent the symmetry transformation ! in the basis of the displacements ! t(:,:,:,:) = (0.d0, 0.d0) tmq(:,:,:) = (0.d0, 0.d0) if (minus_q) then nsymtot = nsymq + 1 else nsymtot = nsymq endif do isymq = 1, nsymtot if (isymq.le.nsymq) then irot = isymq else irot = irotmq endif imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) if (modenum /= 0 .AND. modenum /= irr) CYCLE imode = imode0 + ipert do na = 1, nat do ipol = 1, 3 jmode = 3 * (na - 1) + ipol wrk_u (ipol, na) = u (jmode, imode) enddo enddo ! ! transform this pattern to crystal basis ! do na = 1, nat call trnvecc (wrk_u (1, na), at, bg, - 1) enddo ! ! the patterns are rotated with this symmetry ! wrk_ru(:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (irot, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, irot, na) enddo arg = arg * tpi if (isymq.eq.nsymtot.and.minus_q) then fase = CMPLX (cos (arg), sin (arg) ) else fase = CMPLX (cos (arg), - sin (arg) ) endif do ipol = 1, 3 do jpol = 1, 3 wrk_ru (ipol, sna) = wrk_ru (ipol, sna) + s (jpol, ipol, irot) & * wrk_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (wrk_ru (1, na), at, bg, 1) enddo ! ! Computes the symmetry matrices on the basis of the pattern ! do jpert = 1, npert (irr) imode = imode0 + jpert do na = 1, nat do ipol = 1, 3 jmode = ipol + (na - 1) * 3 if (isymq.eq.nsymtot.and.minus_q) then tmq (jpert, ipert, irr) = tmq (jpert, ipert, irr) + CONJG(u ( & jmode, imode) * wrk_ru (ipol, na) ) else t (jpert, ipert, irot, irr) = t (jpert, ipert, irot, irr) & + CONJG(u (jmode, imode) ) * wrk_ru (ipol, na) endif enddo enddo enddo enddo imode0 = imode0 + npert (irr) ! ! If the representations are irreducible, the rotations should be unitary matrices ! if this is not the case, the way the representations have been chosen has failed ! for some reasons (check set_irr.f90) ! if(isymq<=nsymq) then do ipert = 1, npert (irr) IF (modenum /= 0 .AND. modenum /= irr) CYCLE do jpert = 1, npert (irr) wrk = cmplx(0.d0,0.d0) do kpert = 1, npert (irr) wrk = wrk + t (ipert,kpert,irot,irr) * conjg( t(jpert,kpert,irot,irr)) enddo if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) & call errore('set_irr_sym_new','wrong representation',100*irr+10*jpert+ipert) enddo enddo endif enddo enddo ! ! parallel stuff: first node broadcasts everything to all nodes ! call mp_bcast (t, ionode_id, intra_image_comm) call mp_bcast (tmq, ionode_id, intra_image_comm) return end subroutine set_irr_sym_new PHonon/PH/setqmod.f900000644000175000017500000000211612341332530012636 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine setqmod (ngm, xq, g, qmod, qpg) !----------------------------------------------------------------------- ! ! this subroutine puts in qmod the modulus of q+G for the interpolati ! table used to compute qgm ! ! USE kinds, only : DP implicit none integer :: ngm ! input: the number of G vectors real(DP) :: xq (3), g (3, ngm), qmod (ngm), qpg (3, ngm) ! input: the q vector ! input: the G vectors ! output: the modulus of the G vectors ! output: the q+G vectors integer :: ig ! counter on G vectors do ig = 1, ngm qpg (1, ig) = xq (1) + g (1, ig) qpg (2, ig) = xq (2) + g (2, ig) qpg (3, ig) = xq (3) + g (3, ig) qmod (ig) = qpg (1, ig) **2 + qpg (2, ig) **2 + qpg (3, ig) **2 enddo return end subroutine setqmod PHonon/PH/q2r.f900000644000175000017500000006740112341332530011676 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- PROGRAM q2r !---------------------------------------------------------------------------- ! ! q2r.x: ! reads force constant matrices C(q) produced by the phonon code ! for a grid of q-points, calculates the corresponding set of ! interatomic force constants (IFC), C(R) ! ! Input data: Namelist "input" ! fildyn : input file name (character, must be specified) ! "fildyn"0 contains information on the q-point grid ! "fildyn"1-N contain force constants C_n = C(q_n) ! for n=1,...N, where N is the number of q-points ! in the irreducible brillouin zone ! Normally this should be the same as specified ! on input to the phonon code ! In the non collinear/spin-orbit case the files ! produced by ph.x are in .xml format. In this case ! fildyn is the same as in the phonon code + the .xml ! extension. ! flfrc : output file containing the IFC in real space ! (character, must be specified) ! zasr : Indicates type of Acoustic Sum Rules used for the Born ! effective charges (character): ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the force-constants matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the IFC (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the IFC (the ! rotation axis is the direction of periodicity; it ! will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the IFC. ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! ! If a file "fildyn"0 is not found, the code will ignore variable "fildyn" ! and will try to read from the following cards the missing information ! on the q-point grid and file names: ! nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid ! nfile : number of files containing C(q_n), n=1,nfile ! followed by nfile cards: ! filin : name of file containing C(q_n) ! The name and order of files is not important as long as q=0 is the first ! USE kinds, ONLY : DP USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE mp_global, ONLY : mp_startup, mp_global_end USE dynamicalq, ONLY : phiq, tau, ityp, zeu USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode_id, ionode, stdout USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail, & write_dyn_mat_header, write_ifc USE environment, ONLY : environment_start, environment_end ! IMPLICIT NONE ! INTEGER, PARAMETER :: ntypx = 10 REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nr1, nr2, nr3, nr(3) ! dimensions of the FFT grid formed by the q-point grid ! CHARACTER(len=20) :: crystal CHARACTER(len=256) :: fildyn, filin, filj, filf, flfrc CHARACTER(len=3) :: atm(ntypx) CHARACTER(LEN=6), EXTERNAL :: int_to_char ! LOGICAL :: lq, lrigid, lrigid1, lnogridinfo, xmldyn CHARACTER (LEN=10) :: zasr INTEGER :: m1, m2, m3, m(3), l1, l2, l3, i, j, j1, j2, na1, na2, ipol, nn INTEGER :: nat, nq, ntyp, iq, icar, nfile, ifile, nqs, nq_log INTEGER :: na, nt ! INTEGER :: gid, ibrav, ierr, nspin_mag, ios ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: phid(:,:,:,:,:) REAL(DP), ALLOCATABLE :: m_loc(:,:) ! REAL(DP) :: celldm(6), at(3,3), bg(3,3) REAL(DP) :: q(3,48), omega, xq, amass(ntypx), resi REAL(DP) :: epsil(3,3) ! logical :: la2F LOGICAL, EXTERNAL :: has_xml ! NAMELIST / input / fildyn, flfrc, zasr, la2F ! CALL mp_startup() CALL environment_start('Q2R') ! IF (ionode) CALL input_from_file ( ) ! fildyn = ' ' flfrc = ' ' zasr = 'no' ! la2F=.false. ! ! IF (ionode) READ ( 5, input, IOSTAT =ios ) CALL mp_bcast(ios, ionode_id, world_comm) CALL errore('q2r','error reading input namelist', abs(ios)) CALL mp_bcast(fildyn, ionode_id, world_comm) CALL mp_bcast(flfrc, ionode_id, world_comm) CALL mp_bcast(zasr, ionode_id, world_comm) CALL mp_bcast(la2f, ionode_id, world_comm) ! ! check input ! IF (flfrc == ' ') CALL errore ('q2r',' bad flfrc',1) ! xmldyn=has_xml(fildyn) IF (ionode) THEN OPEN (unit=1, file=TRIM(fildyn)//'0', status='old', form='formatted', & iostat=ierr) lnogridinfo = ( ierr /= 0 ) IF (lnogridinfo) THEN WRITE (stdout,*) WRITE (stdout,*) ' file ',TRIM(fildyn)//'0', ' not found' WRITE (stdout,*) ' reading grid info from input' READ (5, *) nr1, nr2, nr3 READ (5, *) nfile ELSE WRITE (stdout,'(/,4x," reading grid info from file ",a)') & TRIM(fildyn)//'0' READ (1, *) nr1, nr2, nr3 READ (1, *) nfile CLOSE (unit=1, status='keep') END IF ENDIF CALL mp_bcast(nr1, ionode_id, world_comm) CALL mp_bcast(nr2, ionode_id, world_comm) CALL mp_bcast(nr3, ionode_id, world_comm) CALL mp_bcast(nfile, ionode_id, world_comm) CALL mp_bcast(lnogridinfo, ionode_id, world_comm) ! IF (nr1 < 1 .OR. nr1 > 1024) CALL errore ('q2r',' nr1 wrong or missing',1) IF (nr2 < 1 .OR. nr2 > 1024) CALL errore ('q2r',' nr2 wrong or missing',1) IF (nr3 < 1 .OR. nr2 > 1024) CALL errore ('q2r',' nr3 wrong or missing',1) IF (nfile < 1 .OR. nfile > 1024) & CALL errore ('q2r','too few or too many file',MAX(1,nfile)) ! ! copy nrX -> nr(X) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 ! ! D matrix (analytical part) ! ntyp = ntypx ! avoids spurious out-of-bound errors ! ALLOCATE ( nc(nr1,nr2,nr3) ) nc = 0 ! ! Force constants in reciprocal space read from file ! DO ifile=1,nfile IF (lnogridinfo) THEN IF (ionode) READ(5,'(a)') filin call mp_bcast(filin, ionode_id, world_comm) ELSE filin = TRIM(fildyn) // TRIM( int_to_char( ifile ) ) END IF WRITE (stdout,*) ' reading force constants from file ',TRIM(filin) IF (xmldyn) THEN CALL read_dyn_mat_param(filin,ntyp,nat) IF (ifile==1) THEN ALLOCATE (m_loc(3,nat)) ALLOCATE (tau(3,nat)) ALLOCATE (ityp(nat)) ALLOCATE (zeu(3,3,nat)) ENDIF IF (ifile==1) THEN CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, lrigid, epsil, zeu ) ELSE CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, nqs) ENDIF ALLOCATE (phiq(3,3,nat,nat,nqs) ) DO iq=1,nqs CALL read_dyn_mat(nat,iq,q(:,iq),phiq(:,:,:,:,iq)) ENDDO CALL read_dyn_mat_tail(nat) ELSE IF (ionode) & OPEN (unit=1, file=filin,status='old',form='formatted',iostat=ierr) CALL mp_bcast(ierr, ionode_id, world_comm) IF (ierr /= 0) CALL errore('q2r','file '//TRIM(filin)//' missing!',1) CALL read_dyn_from_file (nqs, q, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass) IF (ionode) CLOSE(unit=1) ENDIF IF (ifile == 1) THEN ! it must be allocated here because nat is read from file ALLOCATE (phid(nr1*nr2*nr3,3,3,nat,nat) ) ! lrigid1=lrigid CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) at = at / celldm(1) ! bring at in units of alat CALL volume(celldm(1),at(1,1),at(1,2),at(1,3),omega) CALL recips(at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) IF (lrigid .AND. (zasr.NE.'no')) THEN CALL set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) END IF END IF IF (lrigid.AND..NOT.lrigid1) CALL errore('q2r', & & 'file with dyn.mat. at q=0 should be first of the list',ifile) ! WRITE (stdout,*) ' nqs= ',nqs DO nq = 1,nqs WRITE(stdout,'(a,3f12.8)') ' q= ',(q(i,nq),i=1,3) lq = .TRUE. DO ipol=1,3 xq = 0.0d0 DO icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) END DO lq = lq .AND. (ABS(NINT(xq) - xq) .LT. eps) iq = NINT(xq) ! m(ipol)= MOD(iq,nr(ipol)) + 1 IF (m(ipol) .LT. 1) m(ipol) = m(ipol) + nr(ipol) END DO IF (.NOT.lq) CALL errore('init','q not allowed',1) IF(nc(m(1),m(2),m(3)).EQ.0) THEN nc(m(1),m(2),m(3))=1 IF (lrigid) THEN CALL rgd_blk (nr1,nr2,nr3,nat,phiq(1,1,1,1,nq),q(1,nq), & tau,epsil,zeu,bg,omega,-1.d0) END IF CALL trasl ( phid, phiq, nq, nr1,nr2,nr3, nat, m(1),m(2),m(3)) ELSE WRITE (stdout,'(3i4)') (m(i),i=1,3) CALL errore('init',' nc already filled: wrong q grid or wrong nr',1) END IF END DO IF (xmldyn) DEALLOCATE(phiq) END DO ! ! Check grid dimension ! nq_log = SUM (nc) IF (nq_log == nr1*nr2*nr3) THEN WRITE (stdout,'(/5x,a,i4)') ' q-space grid ok, #points = ',nq_log ELSE CALL errore('init',' missing q-point(s)!',1) END IF ! ! dyn.mat. FFT (use serial version) ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat CALL cfft3d ( phid (:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) phid(:,j1,j2,na1,na2) = & phid(:,j1,j2,na1,na2) / DBLE(nr1*nr2*nr3) END DO END DO END DO END DO ! ! Real space force constants written to file (analytical part) ! IF (xmldyn) THEN IF (lrigid) THEN CALL write_dyn_mat_header( flfrc, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, epsil, zeu) ELSE CALL write_dyn_mat_header( flfrc, ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, nqs) ENDIF CALL write_ifc(nr1,nr2,nr3,nat,phid) ELSE IF (ionode) THEN OPEN(unit=2,file=flfrc,status='unknown',form='formatted') WRITE(2,'(i3,i5,i3,6f11.7)') ntyp,nat,ibrav,celldm if (ibrav==0) then write (2,'(2x,3f15.9)') ((at(i,j),i=1,3),j=1,3) end if DO nt = 1,ntyp WRITE(2,*) nt," '",atm(nt),"' ",amass(nt) END DO DO na=1,nat WRITE(2,'(2i5,3f18.10)') na,ityp(na),(tau(j,na),j=1,3) END DO WRITE (2,*) lrigid IF (lrigid) THEN WRITE(2,'(3f15.7)') ((epsil(i,j),j=1,3),i=1,3) DO na=1,nat WRITE(2,'(i5)') na WRITE(2,'(3f15.7)') ((zeu(i,j,na),j=1,3),i=1,3) END DO END IF WRITE (2,'(4i4)') nr1, nr2, nr3 DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat WRITE (2,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 WRITE (2,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(phid(nn,j1,j2,na1,na2)) END DO END DO END DO END DO END DO END DO END DO CLOSE(2) ENDIF resi = SUM ( ABS (AIMAG ( phid ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',es12.6)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ! DEALLOCATE(phid, zeu, nc) IF (.NOT.xmldyn) DEALLOCATE(phiq) ! IF(la2F) CALL gammaq2r ( nfile, nat, nr1, nr2, nr3, at ) ! DEALLOCATE (tau, ityp) ! ! CALL environment_end('Q2R') CALL mp_global_end() ! END PROGRAM q2r ! !---------------------------------------------------------------------------- SUBROUTINE gammaq2r( nqtot, nat, nr1, nr2, nr3, at ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode, ionode_id, stdout USE mp_images, ONLY : intra_image_comm USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE INTEGER, INTENT(IN) :: nqtot, nat, nr1, nr2, nr3 REAL(DP), INTENT(IN) :: at(3,3) ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: gaminp(:,:,:,:,:), gamout(:,:,:,:,:) ! REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nsig = 10, isig, filea2F, nstar, count_q, nq, nq_log, iq, & icar, ipol, m1,m2,m3, m(3), nr(3), j1,j2, na1, na2, nn LOGICAL :: lq REAL(DP) :: deg, ef, dosscf REAL(DP) :: q(3,48), xq, resi character(len=256) :: name CHARACTER(LEN=256) :: elph_dir CHARACTER(LEN=6) :: int_to_char LOGICAL :: exst INTEGER :: ios ! ALLOCATE (gaminp(3,3,nat,nat,48), gamout(nr1*nr2*nr3,3,3,nat,nat) ) ALLOCATE ( nc (nr1,nr2,nr3) ) write (stdout,*) write (stdout,*) ' Preparing gamma for a2F ' write (stdout,*) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 elph_dir='elph_dir/' ! IF (ionode) INQUIRE(FILE=TRIM(elph_dir), EXIST=exst) ! CALL mp_bcast(exst, ionode_id, intra_image_comm) ! IF (.NOT. exst) CALL errore('gammaq2r','elph_dir directory not exists',1) ! DO isig=1, nsig filea2F = 50 + isig nc = 0 DO count_q=1,nqtot name= TRIM(elph_dir) // 'a2Fq2r.' // TRIM(int_to_char(filea2F)) & // '.' // TRIM(int_to_char(count_q)) IF (ionode) open(unit=filea2F, file=name, STATUS = 'old', & FORM = 'formatted', IOSTAT=ios) CALL mp_bcast(ios, ionode_id, intra_image_comm) IF (ios /= 0) CALL errore('gammaq2r','problem opening file' & //TRIM(name), 1) ! ! to pass to matdyn, for each isig, we read: degauss, Fermi energy and DOS ! ! IF (ionode) THEN READ(filea2F,*) deg, ef, dosscf READ(filea2F,*) nstar ENDIF CALL mp_bcast(deg, ionode_id, world_comm) CALL mp_bcast(ef, ionode_id, world_comm) CALL mp_bcast(dosscf, ionode_id, world_comm) CALL mp_bcast(nstar, ionode_id, world_comm) ! CALL read_gamma ( nstar, nat, filea2F, q, gaminp ) ! do nq = 1,nstar lq = .true. do ipol=1,3 xq = 0.0d0 do icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) end do lq = lq .AND. (ABS(NINT(xq) - xq) < eps) iq = NINT(xq) ! m(ipol)= mod(iq,nr(ipol)) + 1 if (m(ipol) < 1) m(ipol) = m(ipol) + nr(ipol) end do !ipol IF (.NOT.lq) CALL errore('gammaq2r','q not allowed',1) ! if(nc(m(1),m(2),m(3)) == 0) then nc(m(1),m(2),m(3)) = 1 CALL TRASL( gamout, gaminp, nq, nr1, nr2, nr3, nat, m(1), m(2), m(3) ) else call errore('gammaq2r',' nc already filled: wrong q grid or wrong nr',1) end if enddo ! stars for given q-point ENDDO ! q-points ! nq_log = SUM (nc) if (nq_log == nr1*nr2*nr3) then write (stdout,*) write (stdout,'(" Broadening = ",F10.3)') deg write (stdout,'(5x,a,i4)') ' q-space grid ok, #points = ',nq_log else call errore('gammaq2r',' missing q-point(s)!',1) end if do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat call cfft3d ( gamout(:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) end do end do end do end do gamout = gamout / DBLE (nr1*nr2*nr3) ! IF (ionode) close(filea2F) ! filea2F = 60 + isig name = TRIM(elph_dir) // 'a2Fmatdyn.'// TRIM(int_to_char(filea2F)) IF (ionode) THEN open(unit=filea2F, file=name, STATUS = 'unknown') ! WRITE(filea2F,*) deg, ef, dosscf write(filea2F,'(3i4)') nr1, nr2, nr3 do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat write(filea2F,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 write(filea2F,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(gamout(nn,j1,j2,na1,na2)) END DO END DO END DO end do ! na2 end do ! na1 end do ! j2 end do ! j1 close(filea2F) ENDIF ! ionode resi = SUM ( ABS ( AIMAG( gamout ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',es12.6)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ENDDO ! DEALLOCATE (gaminp, gamout ) ! END SUBROUTINE gammaq2r ! !----------------------------------------------------------------------- subroutine read_gamma (nqs, nat, ifn, xq, gaminp) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm implicit none ! ! I/O variables integer, intent(in) :: nqs, nat, ifn real(DP), intent(out) :: xq(3,48) complex(DP), intent(out) :: gaminp(3,3,nat,nat,48) ! logical :: lrigid integer :: i, j, na, nb, nt, iq real(DP) :: phir(3),phii(3) CHARACTER(LEN=75) :: line ! ! Do iq=1,nqs IF (ionode) THEN READ(ifn,*) READ(ifn,*) READ(ifn,*) READ(ifn,'(11X,3F14.9)') (xq(i,iq),i=1,3) ! write(*,*) 'xq ',iq,(xq(i,iq),i=1,3) READ(ifn,*) END IF CALL mp_bcast(xq(:,iq), ionode_id, world_comm) do na=1,nat do nb=1,nat IF (ionode) read(ifn,*) i,j CALL mp_bcast(i, ionode_id, world_comm) CALL mp_bcast(j, ionode_id, world_comm) if (i.ne.na) call errore('read_gamma','wrong na read',na) if (j.ne.nb) call errore('read_gamma','wrong nb read',nb) do i=1,3 IF (ionode) read (ifn,*) (phir(j),phii(j),j=1,3) CALL mp_bcast(phir, ionode_id, world_comm) CALL mp_bcast(phii, ionode_id, world_comm) do j = 1,3 gaminp(i,j,na,nb,iq) = CMPLX(phir(j),phii(j),kind=DP) end do ! write(*,*) 'gaminp ',(gaminp(i,j,na,nb,iq),j=1,3) end do end do end do ! ENDDO RETURN ! end subroutine read_gamma ! !---------------------------------------------------------------------------- SUBROUTINE trasl( phid, phiq, nq, nr1, nr2, nr3, nat, m1, m2, m3 ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER, intent(in) :: nr1, nr2, nr3, m1, m2, m3, nat, nq COMPLEX(DP), intent(in) :: phiq(3,3,nat,nat,48) COMPLEX(DP), intent(out) :: phid(nr1,nr2,nr3,3,3,nat,nat) ! INTEGER :: j1,j2, na1, na2 ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat phid(m1,m2,m3,j1,j2,na1,na2) = & 0.5d0 * ( phiq(j1,j2,na1,na2,nq) + & CONJG(phiq(j2,j1,na2,na1,nq))) END DO END DO END DO END DO ! RETURN END SUBROUTINE trasl !---------------------------------------------------------------------- subroutine set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) !----------------------------------------------------------------------- ! ! Impose ASR - refined version by Nicolas Mounet ! USE kinds, ONLY : DP USE io_global, ONLY : stdout implicit none character(len=10) :: zasr integer ibrav,nr1,nr2,nr3,nr,m,p,k,l,q,r integer n,i,j,n1,n2,n3,na,nb,nat,axis,i1,j1,na1 ! real(DP) sum, zeu(3,3,nat) real(DP) tau(3,nat), zeu_new(3,3,nat) ! real(DP) zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer zeu_less(6*3),nzeu_less,izeu_less ! indices of vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) zeu_w(3,3,nat), zeu_x(3,3,nat),scal,norm2 ! temporary vectors and parameters ! Initialization. ! n is the number of sum rules to be considered (if zasr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' ! and (Oz) if axis='3') ! if((zasr.ne.'simple').and.(zasr.ne.'crystal').and.(zasr.ne.'one-dim') & .and.(zasr.ne.'zero-dim')) then call errore('q2r','invalid Acoustic Sum Rulei for Z*:' // zasr, 1) endif if(zasr.eq.'crystal') n=3 if(zasr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('q2r','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'zasr: rotational axis may be wrong' endif write(stdout,'("zasr rotation axis in 1D system= ",I4)') axis n=4 endif if(zasr.eq.'zero-dim') n=6 ! Acoustic Sum Rule on effective charges ! if(zasr.eq.'simple') then do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do else ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: " , F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo endif ! ! return end subroutine set_zasr ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY : DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu PHonon/PH/set_irr_nosym.f900000644000175000017500000000255712341332530014067 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine set_irr_nosym_new (u, npert, nirr) !--------------------------------------------------------------------- ! ! This routine substitutes set_irr when there are no symmetries. ! The irreducible representations are all one dimensional and ! we set them to the displacement of a single atom in one direction ! USE kinds, only : DP USE ions_base, ONLY : nat USE modes, ONLY : num_rap_mode, name_rap_mode USE control_ph, ONLY : search_sym IMPLICIT NONE ! INTEGER, INTENT(OUT) :: npert (3 * nat), nirr ! output: the dimension of each representation ! output: the number of representation COMPLEX(DP), INTENT(OUT) :: u( 3 * nat, 3 * nat ) ! integer :: imode, irr ! counter on modes ! counter on representations ! ! nirr = 3 * nat npert = 1 u = (0.d0, 0.d0) do imode = 1, 3 * nat u (imode, imode) = (1.d0, 0.d0) enddo IF (search_sym) THEN DO imode = 1, 3 * nat num_rap_mode(imode)=1 name_rap_mode(imode)='A' END DO ENDIF return end subroutine set_irr_nosym_new PHonon/PH/phonon.f900000644000175000017500000000531112341332530012463 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- PROGRAM phonon !----------------------------------------------------------------------- ! ! ... This is the main driver of the phonon code. ! ... It reads all the quantities calculated by pwscf, it ! ... checks if some recover file is present and determines ! ... which calculation needs to be done. Finally, it calls do_phonon ! ... that does the loop over the q points. ! ... Presently implemented: ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4] ! ... dynamical matrix (q=0) NC [5], US [5], PAW [4] ! ... dielectric constant NC [5], US [5], PAW [3] ! ... born effective charges NC [5], US [5], PAW [3] ! ... polarizability (iu) NC [2], US [2] ! ... electron-phonon NC [3], US [3] ! ... electro-optic NC [1] ! ... raman tensor NC [1] ! ! NC = norm conserving pseudopotentials ! US = ultrasoft pseudopotentials ! PAW = projector augmented-wave ! [1] LDA, ! [2] [1] + GGA, ! [3] [2] + LSDA/sGGA, ! [4] [3] + Spin-orbit/nonmagnetic, ! [5] [4] + Spin-orbit/magnetic (experimental when available) ! ! Not implemented in ph.x: ! [6] [5] + constraints on the magnetization ! [7] [6] + Hubbard U ! [8] [7] + Hybrid functionals ! [9] ? + External Electric field ! [10] ? + nonperiodic boundary conditions. USE control_ph, ONLY : bands_computed, qplot USE check_stop, ONLY : check_stop_init USE ph_restart, ONLY : ph_writefile USE mp_global, ONLY : mp_startup USE environment, ONLY : environment_start ! IMPLICIT NONE ! INTEGER :: iq, ierr LOGICAL :: do_band, do_iq, setup_pw CHARACTER (LEN=9) :: code = 'PHONON' CHARACTER (LEN=256) :: auxdyn ! ! Initialize MPI, clocks, print initial messages ! CALL mp_startup ( start_images=.true. ) CALL environment_start ( code ) ! ! ... and begin with the initialization part ! CALL phq_readin() ! CALL check_stop_init() ! ! ... Checking the status of the calculation and if necessary initialize ! ... the q mesh ! CALL check_initial_status(auxdyn) ! ! ... Do the loop over the q points and irreps. ! CALL do_phonon(auxdyn) ! ! reset the status of the recover files ! CALL ph_writefile('status_ph',1,0,ierr) ! IF (qplot) CALL write_qplot_data(auxdyn) ! IF (bands_computed) CALL print_clock_pw() ! CALL stop_smoothly_ph( .TRUE. ) ! STOP ! END PROGRAM phonon PHonon/PH/bcast_ph_input.f900000644000175000017500000001300312341332530014161 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine bcast_ph_input ( ) !----------------------------------------------------------------------- ! ! In this routine the first processor sends the phonon input to all ! the other processors ! ! #ifdef __MPI use mp, only: mp_bcast use mp_world, only: world_comm USE control_ph, ONLY : start_irr, last_irr, start_q, last_q, nmix_ph, & niter_ph, lnoloc, alpha_mix, tr2_ph, lrpa, recover, & ldisp, reduce_io, zue, zeu, epsil, trans, & lgamma, ldiag, lqdir, search_sym, electron_phonon, & qplot, only_init, only_wfc, low_directory_check USE gamma_gamma, ONLY : asr USE disp, ONLY : nq1, nq2, nq3 USE partial, ONLY : nat_todo USE freq_ph, ONLY : fpol USE output, ONLY : fildvscf, fildyn, fildrho use io_files, ONLY : outdir, prefix USE control_flags, only: iverbosity, modenum USE ramanm, ONLY: lraman, elop, dek, eth_rps, eth_ns USE input_parameters, ONLY: max_seconds USE input_parameters, ONLY : nk1, nk2, nk3, k1, k2, k3 USE ions_base, ONLY : amass USE io_global, ONLY : meta_ionode_id USE run_info, ONLY : title USE el_phon, ONLY : elph_nbnd_min,elph_nbnd_max,el_ph_ngauss, el_ph_nsigma, el_ph_sigma USE dfile_star, ONLY : drho_star, dvscf_star implicit none ! ! logicals ! call mp_bcast (lgamma, meta_ionode_id, world_comm ) call mp_bcast (epsil, meta_ionode_id, world_comm ) call mp_bcast (trans, meta_ionode_id, world_comm ) call mp_bcast (zue, meta_ionode_id, world_comm ) call mp_bcast (zeu, meta_ionode_id, world_comm ) call mp_bcast (reduce_io, meta_ionode_id, world_comm ) call mp_bcast (ldisp, meta_ionode_id, world_comm ) call mp_bcast (lraman, meta_ionode_id, world_comm ) call mp_bcast (elop, meta_ionode_id, world_comm ) call mp_bcast (fpol, meta_ionode_id, world_comm ) call mp_bcast (recover, meta_ionode_id, world_comm ) call mp_bcast (asr, meta_ionode_id, world_comm ) call mp_bcast (lrpa, meta_ionode_id, world_comm ) call mp_bcast (lnoloc, meta_ionode_id, world_comm ) call mp_bcast (ldiag, meta_ionode_id, world_comm ) call mp_bcast (lqdir, meta_ionode_id, world_comm ) call mp_bcast (qplot, meta_ionode_id, world_comm ) call mp_bcast (only_wfc, meta_ionode_id, world_comm ) call mp_bcast (only_init, meta_ionode_id, world_comm ) call mp_bcast (search_sym, meta_ionode_id, world_comm) ! ! integers ! call mp_bcast (start_irr, meta_ionode_id, world_comm ) call mp_bcast (last_irr, meta_ionode_id, world_comm ) call mp_bcast (start_q, meta_ionode_id, world_comm ) call mp_bcast (last_q, meta_ionode_id, world_comm ) call mp_bcast (niter_ph, meta_ionode_id, world_comm ) call mp_bcast (nmix_ph, meta_ionode_id, world_comm ) call mp_bcast (iverbosity, meta_ionode_id, world_comm ) call mp_bcast (modenum, meta_ionode_id, world_comm ) call mp_bcast (nat_todo, meta_ionode_id, world_comm ) CALL mp_bcast( nq1, meta_ionode_id, world_comm ) CALL mp_bcast( nq2, meta_ionode_id, world_comm ) CALL mp_bcast( nq3, meta_ionode_id, world_comm ) CALL mp_bcast( nk1, meta_ionode_id, world_comm ) CALL mp_bcast( nk2, meta_ionode_id, world_comm ) CALL mp_bcast( nk3, meta_ionode_id, world_comm ) CALL mp_bcast( k1, meta_ionode_id, world_comm ) CALL mp_bcast( k2, meta_ionode_id, world_comm ) CALL mp_bcast( k3, meta_ionode_id, world_comm ) CALL mp_bcast( low_directory_check, meta_ionode_id, world_comm ) CALL mp_bcast( elph_nbnd_min, meta_ionode_id, world_comm ) CALL mp_bcast( elph_nbnd_max, meta_ionode_id, world_comm ) CALL mp_bcast( el_ph_ngauss, meta_ionode_id, world_comm ) CALL mp_bcast( el_ph_nsigma, meta_ionode_id, world_comm ) ! ! real*8 ! call mp_bcast (tr2_ph, meta_ionode_id, world_comm ) call mp_bcast (eth_rps, meta_ionode_id, world_comm ) call mp_bcast (eth_ns, meta_ionode_id, world_comm ) call mp_bcast (amass, meta_ionode_id, world_comm ) call mp_bcast (alpha_mix, meta_ionode_id, world_comm ) call mp_bcast (max_seconds, meta_ionode_id, world_comm ) call mp_bcast (dek, meta_ionode_id, world_comm ) CALL mp_bcast( el_ph_sigma, meta_ionode_id, world_comm ) ! ! characters ! call mp_bcast (title, meta_ionode_id, world_comm ) call mp_bcast (fildyn, meta_ionode_id, world_comm ) call mp_bcast (fildvscf, meta_ionode_id, world_comm ) call mp_bcast (fildrho, meta_ionode_id, world_comm ) call mp_bcast (outdir, meta_ionode_id, world_comm ) call mp_bcast (prefix, meta_ionode_id, world_comm ) call mp_bcast (electron_phonon, meta_ionode_id, world_comm ) ! ! derived type (one bit at a time) ! call mp_bcast (drho_star%open, meta_ionode_id, world_comm) call mp_bcast (drho_star%pat, meta_ionode_id, world_comm) call mp_bcast (drho_star%dir, meta_ionode_id, world_comm) call mp_bcast (drho_star%ext, meta_ionode_id, world_comm) call mp_bcast (drho_star%basis, meta_ionode_id, world_comm) ! call mp_bcast (dvscf_star%open, meta_ionode_id, world_comm) call mp_bcast (dvscf_star%pat, meta_ionode_id, world_comm) call mp_bcast (dvscf_star%dir, meta_ionode_id, world_comm) call mp_bcast (dvscf_star%ext, meta_ionode_id, world_comm) call mp_bcast (dvscf_star%basis, meta_ionode_id, world_comm) #endif return end subroutine bcast_ph_input PHonon/PH/openfilq.f900000644000175000017500000002052612341332530013004 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE openfilq() !---------------------------------------------------------------------------- ! ! ... This subroutine opens all the files necessary for the phononq ! ... calculation. ! USE kinds, ONLY : DP USE control_flags, ONLY : io_level, modenum USE units_ph, ONLY : iuwfc, iudwf, iubar, iucom, iudvkb3, & iudrhous, iuebar, iudrho, iudyn, iudvscf, & lrwfc, lrdwf, lrbar, lrcom, lrdvkb3, & lrdrhous, lrebar, lrdrho, lint3paw, iuint3paw USE io_files, ONLY : tmp_dir, diropn, seqopn USE control_ph, ONLY : epsil, zue, ext_recover, trans, lgamma, & tmp_dir_phq, start_irr, last_irr, xmldyn, & all_done USE save_ph, ONLY : tmp_dir_save USE ions_base, ONLY : nat USE cell_base, ONLY : at USE qpoint, ONLY : xq, nksq USE output, ONLY : fildyn, fildvscf USE wvfct, ONLY : nbnd, npwx USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : nspin USE uspp, ONLY : nkb, okvan USE uspp_param, ONLY : nhm USE io_files, ONLY : prefix, iunigk USE noncollin_module,ONLY : npol, nspin_mag USE paw_variables, ONLY : okpaw USE control_flags, ONLY : twfcollect USE mp_bands, ONLY : me_bgrp USE io_global, ONLY : ionode,stdout USE buffers, ONLY : open_buffer USE ramanm, ONLY : lraman, elop, iuchf, iud2w, iuba2, lrchf, lrd2w, lrba2 USE acfdtest, ONLY : acfdt_is_active, acfdt_num_der USE input_parameters,ONLY : nk1, nk2, nk3 USE el_phon, ONLY : elph, elph_mat, iunwfcwann, lrwfcr USE dfile_star, ONLY : dvscf_star USE dfile_autoname, ONLY : dfile_name ! IMPLICIT NONE ! INTEGER :: ios ! integer variable for I/O control CHARACTER (len=256) :: filint, fildvscf_rot ! the name of the file LOGICAL :: exst, exst_mem ! logical variable to check file exists ! logical variable to check file exists in memory ! REAL(DP) :: edum(1,1), wdum(1,1) INTEGER :: ndr, ierr, iq_dummy ! ! IF (LEN_TRIM(prefix) == 0) CALL errore ('openfilq', 'wrong prefix', 1) ! ! There are six direct access files to be opened in the tmp area ! ! The file with the wavefunctions. In the lgamma case reads those ! written by pw.x. In the other cases those calculated by ph.x ! tmp_dir=tmp_dir_phq !!!!!!!!!!!!!!!!!!!!!!!! ACFDT TEST !!!!!!!!!!!!!!!! IF (acfdt_is_active) THEN ! ACFDT -test always the wfc is read/written from/to file in tmp_dir_phq IF (.not.acfdt_num_der) then IF (lgamma.AND.modenum==0) tmp_dir=tmp_dir_save ENDIF ELSE ! this is the standard treatment IF (lgamma.AND.modenum==0.AND.nk1.eq.0.AND.nk2.eq.0.AND.nk3.eq.0) tmp_dir=tmp_dir_save ENDIF !!!!!!!!!!!!!!!!!!!!!!!! END OF ACFDT TEST !!!!!!!!!!!!!!!! iuwfc = 20 lrwfc = nbnd * npwx * npol CALL open_buffer (iuwfc, 'wfc', lrwfc, io_level, exst_mem, exst, tmp_dir) IF (.NOT.exst.AND..NOT.exst_mem.and..not.all_done) THEN CALL errore ('openfilq', 'file '//trim(prefix)//'.wfc not found', 1) END IF IF (elph_mat) then iunwfcwann=733 lrwfcr= 2 * dffts%nr1x*dffts%nr2x*dffts%nr3x *npol if(ionode) then CALL diropn (iunwfcwann, 'wfc_r', lrwfcr, exst, dvscf_star%dir) IF (.NOT.exst) THEN CALL errore ('openfilq', 'file '//trim(prefix)//'.wfc_r not found in Rotated_DVSCF', 1) END IF endif END IF ! ! From now on all files are written with the _ph prefix ! tmp_dir=tmp_dir_phq ! ! The file with deltaV_{bare} * psi ! iubar = 21 lrbar = nbnd * npwx * npol CALL open_buffer (iubar, 'bar', lrbar, io_level, exst_mem, exst, tmp_dir) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.bar not found', 1) ! ! The file with the solution delta psi ! iudwf = 22 lrdwf = nbnd * npwx * npol CALL open_buffer (iudwf, 'dwf', lrdwf, io_level, exst_mem, exst, tmp_dir) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.dwf not found', 1) ! ! open a file with the static change of the charge ! IF (okvan) THEN iudrhous = 25 lrdrhous = dfftp%nnr * nspin_mag CALL open_buffer (iudrhous, 'prd', lrdrhous, io_level, exst_mem, exst, tmp_dir) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.prd not found', 1) ENDIF ! ! Optional file(s) containing Delta\rho (opened and written in solve_e ! and solve_linter). Used for third-order calculations. ! iudrho = 23 lrdrho = 2 * dfftp%nr1x * dfftp%nr2x * dfftp%nr3x * nspin_mag ! ! ! Here the sequential files ! ! The igk at a given k (and k+q if q!=0) ! iunigk = 24 IF (nksq > 1) CALL seqopn (iunigk, 'igk', 'unformatted', exst) ! ! a formatted file which contains the dynamical matrix in cartesian ! coordinates is opened in the current directory ! ... by the first node only, other nodes write on unit 6 (i.e./dev/null ! exception: electron-phonon calculation from saved data ! (iudyn is read, not written, by all nodes) ! IF ( ( .NOT. ionode ) .AND. (.NOT.elph.OR.trans) ) THEN iudyn = 6 GOTO 400 ENDIF IF (((trans.AND.(start_irr/=0.OR.last_irr/=0)).OR.elph).AND..NOT.xmldyn) THEN iudyn = 26 OPEN (unit=iudyn, file=fildyn, status='unknown', err=100, iostat=ios) 100 CALL errore ('openfilq', 'opening file'//fildyn, ABS (ios) ) REWIND (iudyn) ELSE iudyn=0 ENDIF ! ! An optional file for electron-phonon calculations containing deltaVscf ! 400 IF (trim(fildvscf).NE.' ') THEN iudvscf = 27 IF ( me_bgrp == 0 ) THEN IF (trim(dvscf_star%ext).NE.' ' .and. elph_mat) THEN fildvscf_rot = dfile_name(xq, at, TRIM(dvscf_star%ext), & TRIM(dvscf_star%dir)//prefix, & generate=.false., index_q=iq_dummy, equiv=.false. ) WRITE(stdout,'(5x,5a)') "Opening dvscf file '",TRIM(fildvscf_rot), & "' (for reading) in directory '",trim(dvscf_star%dir),"'" CALL diropn (iudvscf, fildvscf_rot, lrdrho, exst, dvscf_star%dir) ELSE CALL diropn (iudvscf, fildvscf, lrdrho, exst ) ENDIF IF (okpaw) THEN filint=TRIM(fildvscf)//'_paw' lint3paw = 2 * nhm * nhm * nat * nspin_mag iuint3paw=34 CALL diropn (iuint3paw, filint, lint3paw, exst) ENDIF END IF END IF ! ! In the USPP case we need two files for the Commutator, the first is ! given by filbar and a second which just contains P_c x |psi>, ! which is required for the calculation of the Born effective carges ! IF (okvan .AND. (epsil .OR. zue)) THEN iucom = 28 lrcom = nbnd * npwx * npol CALL open_buffer (iucom, 'com', lrcom, io_level, exst_mem, exst, tmp_dir) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq', 'file '//trim(prefix)//'.com not found', 1) ! ! In the USPP case we also need a file in order to store derivatives ! of kb projectors ! iudvkb3 = 29 lrdvkb3 = 2 * npwx * nkb * 3 CALL diropn (iudvkb3, 'dvkb3', lrdvkb3, exst) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq', 'file '//trim(prefix)//'.dvkb3 not found', 1) ENDIF IF (epsil .OR. zue) THEN iuebar = 30 lrebar = nbnd * npwx * npol CALL open_buffer (iuebar, 'ebar', lrebar, io_level, exst_mem, exst, tmp_dir) IF (ext_recover.AND..NOT.exst) & CALL errore ('openfilq','file '//trim(prefix)//'.ebar not found', 1) ENDIF ! ! files used by raman calculation ! IF (lraman .OR.elop) THEN iuchf = 31 lrchf = 2 * nbnd * npwx * npol CALL diropn (iuchf, 'cwf', lrchf, exst) iud2w = 32 lrd2w = 2 * nbnd * npwx * npol CALL diropn (iud2w, 'd2w', lrd2w, exst) iuba2 = 33 lrba2 = 2 * nbnd * npwx * npol CALL diropn(iuba2, 'ba2', lrba2, exst) ENDIF RETURN ! END SUBROUTINE openfilq PHonon/PH/commutator_Hx_psi.f900000644000175000017500000001712012341332530014667 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------- subroutine commutator_Hx_psi (ik, nbnd_occ, becp1, becp2, ipol, dpsi) !---------------------------------------------------------------------- ! ! On output: dpsi contains [H,x_ipol] | psi_ik > in crystal axis ! (projected on at(*,ipol) ) ! ! vkb,evc,igk must be properly set for the appropriate k-point ! in addition becp1 must be set equal to becp1 = ! as it is done in PH/phq_init.f90 for the k-point ik ! NB: here the last index of becp1 is missing, hence it refers ! to a single k-point ! ! CALL calbec (npw, vkb, evc, becp1(:,:) ) ! USE kinds, ONLY : DP USE cell_base, ONLY : tpiba, at USE ions_base, ONLY : nat, ityp, ntyp => nsp USE io_global, ONLY : stdout USE klist, ONLY : xk USE gvect, ONLY : g USE wvfct, ONLY : npw, npwx, nbnd, igk, g2kin, et USE wavefunctions_module, ONLY: evc USE lsda_mod, ONLY : nspin USE noncollin_module,ONLY : noncolin, npol USE becmod, ONLY : becp, bec_type, calbec USE uspp, ONLY : nkb, vkb USE uspp_param, ONLY : nh, nhm USE control_flags, ONLY : gamma_only implicit none COMPLEX(DP), INTENT(OUT) :: dpsi(npwx*npol,nbnd) TYPE(bec_type), INTENT(IN) :: becp1 ! dimensions ( nkb, nbnd ) TYPE(bec_type), INTENT(INOUT) :: becp2 ! dimensions ( nkb, nbnd ) ! INTEGER, INTENT(IN) :: ik, nbnd_occ, ipol ! ! Local variables ! integer :: ig, na, ibnd, jbnd, ikb, jkb, nt, lter, ih, jh, ijkb0, & nrec, is, js, ijs ! counters real(DP), allocatable :: gk (:,:) ! the derivative of |k+G| complex(DP), allocatable :: ps2(:,:,:), dvkb (:,:), dvkb1 (:,:), & work (:,:), psc(:,:,:,:), deff_nc(:,:,:,:) REAL(DP), allocatable :: deff(:,:,:) ! CALL start_clock ('commutator_Hx_psi') dpsi=(0.d0, 0.d0) ! allocate (gk ( 3, npwx)) do ig = 1, npw gk (1:3, ig) = (xk (1:3, ik) + g (1:3, igk (ig) ) ) * tpiba g2kin (ig) = SUM(gk (1:3, ig) **2 ) enddo ! ! this is the kinetic contribution to [H,x]: -2i (k+G)_ipol * psi ! do ibnd = 1, nbnd_occ do ig = 1, npw dpsi(ig,ibnd) = SUM(at(1:3,ipol)*gk(1:3,ig))*(0.d0,-2.d0)*evc (ig,ibnd) enddo IF (noncolin) THEN do ig = 1, npw dpsi (ig+npwx, ibnd) = (at(1, ipol) * gk(1, ig) + & at(2, ipol) * gk(2, ig) + & at(3, ipol) * gk(3, ig) ) & *(0.d0,-2.d0)*evc (ig+npwx, ibnd) end do END IF enddo ! ! Uncomment this goto and the continue below to calculate ! the matrix elements of p without the commutator with the ! nonlocal potential. ! ! goto 111 ! ! and this is the contribution from nonlocal pseudopotentials ! if (nkb == 0) go to 111 ! allocate (work ( npwx, nkb) ) IF (noncolin) THEN allocate (deff_nc (nhm, nhm, nat, nspin)) ELSE allocate (deff (nhm, nhm, nat )) END IF allocate (dvkb (npwx, nkb), dvkb1(npwx, nkb)) dvkb (:,:) = (0.d0, 0.d0) dvkb1(:,:) = (0.d0, 0.d0) call gen_us_dj (ik, dvkb) call gen_us_dy (ik, at (1, ipol), dvkb1) do ig = 1, npw if (g2kin (ig) < 1.0d-10) then gk (1, ig) = 0.d0 gk (2, ig) = 0.d0 gk (3, ig) = 0.d0 else gk (1, ig) = gk (1, ig) / sqrt (g2kin (ig) ) gk (2, ig) = gk (2, ig) / sqrt (g2kin (ig) ) gk (3, ig) = gk (3, ig) / sqrt (g2kin (ig) ) endif enddo jkb = 0 work=(0.d0,0.d0) do nt = 1, ntyp do na = 1, nat if (nt == ityp (na)) then do ikb = 1, nh (nt) jkb = jkb + 1 do ig = 1, npw work (ig,jkb) = dvkb1 (ig, jkb) + dvkb (ig, jkb) * & (at (1, ipol) * gk (1, ig) + & at (2, ipol) * gk (2, ig) + & at (3, ipol) * gk (3, ig) ) enddo enddo endif enddo enddo deallocate (gk) ! In the case of gamma point systems becp2 is real ! so we have to include a factor of i before calling ! calbec otherwise we would be stuck with the wrong component ! of becp2 later on. IF (gamma_only) work=(0.0_DP,1.0_DP)*work CALL calbec (npw, work, evc, becp2) IF (noncolin) THEN allocate (psc ( nkb, npol, nbnd, 2)) psc=(0.d0,0.d0) ELSE allocate (ps2 ( nkb, nbnd, 2)) ps2=(0.d0,0.d0) END IF DO ibnd = 1, nbnd_occ IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ik)) ELSE CALL compute_deff(deff,et(ibnd,ik)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (nt == ityp (na)) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1, npol DO js = 1, npol ijs=ijs+1 psc(ikb,is,ibnd,1)=psc(ikb,is,ibnd,1)+ & (0.d0,-1.d0)* & becp2%nc(jkb,js,ibnd)*deff_nc(ih,jh,na,ijs) psc(ikb,is,ibnd,2)=psc(ikb,is,ibnd,2)+ & (0.d0,-1.d0)* & becp1%nc(jkb,js,ibnd)*deff_nc(ih,jh,na,ijs) END DO END DO ELSEIF (gamma_only) THEN ! Note the different prefactors due to the factor ! of i introduced to work(:,:), as becp[1,2] are ! real. ps2(ikb,ibnd,1) = ps2(ikb,ibnd,1) + becp2%r(jkb,ibnd) * & (1.0d0, 0.0d0)*deff(ih,jh,na) ps2(ikb,ibnd,2) = ps2(ikb,ibnd,2) + becp1%r(jkb,ibnd)* & (-1.0d0, 0.0d0)*deff(ih,jh,na) ELSE ps2(ikb,ibnd,1) = ps2(ikb,ibnd,1) + becp2%k(jkb,ibnd) * & (0.0d0,-1.0d0)*deff(ih,jh,na) ps2(ikb,ibnd,2) = ps2(ikb,ibnd,2) + becp1%k(jkb,ibnd)* & (0.0d0,-1.0d0)*deff(ih,jh,na) END IF enddo enddo ijkb0=ijkb0+nh(nt) end if enddo ! na end do ! nt end do ! nbnd if (ikb /= nkb .OR. jkb /= nkb) call errore ('commutator_Hx_psi', 'unexpected error',1) IF (noncolin) THEN CALL zgemm( 'N', 'N', npw, nbnd_occ*npol, nkb, & (1.d0,0.d0), vkb(1,1), npwx, psc(1,1,1,1), nkb, (1.d0,0.d0), & dpsi, npwx ) CALL zgemm( 'N', 'N', npw, nbnd_occ*npol, nkb, & (1.d0,0.d0),work(1,1), npwx, psc(1,1,1,2), nkb, (1.d0,0.d0), & dpsi, npwx ) ELSE CALL zgemm( 'N', 'N', npw, nbnd_occ, nkb, & (1.d0,0.d0), vkb(1,1), npwx, ps2(1,1,1), nkb, (1.d0,0.d0), & dpsi(1,1), npwx ) CALL zgemm( 'N', 'N', npw, nbnd_occ, nkb, & (1.d0,0.d0),work(1,1), npwx, ps2(1,1,2), nkb, (1.d0,0.d0), & dpsi(1,1), npwx ) ENDIF IF (noncolin) THEN deallocate (psc) deallocate (deff_nc) ELSE deallocate (ps2) deallocate (deff) END IF deallocate (work) IF (nkb > 0) THEN deallocate (dvkb1, dvkb) END IF 111 continue call stop_clock ('commutator_Hx_psi') return end subroutine commutator_Hx_psi PHonon/PH/drho.f900000644000175000017500000001550212341332530012121 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drho !----------------------------------------------------------------------- ! ! Here we compute, for each mode the change of the charge density ! due to the displacement, at fixed wavefunctions. These terms ! are saved on disk. The orthogonality part is included in the ! computed change. ! ! ! USE kinds, ONLY : DP USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : nspin USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE buffers, ONLY : save_buffer USE noncollin_module, ONLY : noncolin, npol, nspin_lsda, nspin_mag USE uspp_param, ONLY : upf, nhm USE uspp, ONLY : okvan, nkb USE wvfct, ONLY : nbnd USE paw_variables, ONLY : okpaw USE control_ph, ONLY : ldisp, all_done, lgamma, rec_code_read USE dynmat, ONLY : dyn00 USE qpoint, ONLY : nksq USE modes, ONLY : npertx, npert, nirr USE phus, ONLY : becsumort, alphap, becp1 USE units_ph, ONLY : lrdrhous, iudrhous USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE becmod, ONLY : bec_type, allocate_bec_type, deallocate_bec_type implicit none integer :: mode, is, ir, irr, iper, npe, nrstot, nu_i, nu_j, ik, & ipol ! counter on modes ! counter on atoms and polarizations ! counter on atoms ! counter on spin ! counter on perturbations ! the number of points ! counter on modes ! counter on k-point ! counter on coordinates real(DP), allocatable :: wgg (:,:,:) ! the weight of each point complex(DP) :: zdotc, wdyn (3 * nat, 3 * nat) type (bec_type), pointer :: becq(:), alpq(:,:) complex(DP), allocatable :: dvlocin (:), drhous (:,:,:),& drhoust (:,:,:), dbecsum(:,:,:,:), dbecsum_nc(:,:,:,:,:) ! auxiliary to store bec at k+q ! auxiliary to store alphap at ! the change of the local potential ! the change of the charge density ! the change of the charge density ! the derivative ! ! The PAW case requires dbecsumort so we recalculate this starting part ! This will be changed soon ! if (all_done) return if ((rec_code_read >=-20 .and..not.okpaw)) return dyn00(:,:) = (0.d0,0.d0) if (.not.okvan) return call start_clock ('drho') ! ! first compute the terms needed for the change of the charge density ! due to the displacement of the augmentation charge ! call compute_becsum_ph() ! call compute_alphasum() ! ! then compute the weights ! allocate (wgg (nbnd ,nbnd , nksq)) if (lgamma) then becq => becp1 alpq => alphap else allocate (becq ( nksq)) allocate (alpq ( 3, nksq)) do ik =1,nksq call allocate_bec_type ( nkb, nbnd, becq(ik)) DO ipol=1,3 CALL allocate_bec_type ( nkb, nbnd, alpq(ipol,ik)) ENDDO end do endif call compute_weight (wgg) ! ! becq and alpq are sufficient to compute the part of C^3 (See Eq. 37 ! which does not contain the local potential ! IF (.not.lgamma) call compute_becalp (becq, alpq) call compute_nldyn (dyn00, wgg, becq, alpq) ! ! now we compute the change of the charge density due to the change of ! the orthogonality constraint ! allocate (drhous ( dfftp%nnr, nspin_mag , 3 * nat)) allocate (dbecsum( nhm * (nhm + 1) /2, nat, nspin_mag, 3 * nat)) dbecsum=(0.d0,0.d0) IF (noncolin) THEN allocate (dbecsum_nc( nhm, nhm, nat, nspin, 3 * nat)) dbecsum_nc=(0.d0,0.d0) call compute_drhous_nc (drhous, dbecsum_nc, wgg, becq, alpq) ELSE call compute_drhous (drhous, dbecsum, wgg, becq, alpq) ENDIF if (.not.lgamma) then do ik=1,nksq call deallocate_bec_type(becq(ik)) DO ipol=1,3 call deallocate_bec_type(alpq(ipol,ik)) ENDDO end do deallocate (becq) deallocate (alpq) endif deallocate (wgg) ! ! The part of C^3 (Eq. 37) which contain the local potential can be ! evaluated with an integral of this change of potential and drhous ! allocate (dvlocin(dffts%nnr)) wdyn (:,:) = (0.d0, 0.d0) nrstot = dffts%nr1 * dffts%nr2 * dffts%nr3 do nu_i = 1, 3 * nat call compute_dvloc (nu_i, dvlocin) do nu_j = 1, 3 * nat do is = 1, nspin_lsda wdyn (nu_j, nu_i) = wdyn (nu_j, nu_i) + & zdotc (dffts%nnr, drhous(1,is,nu_j), 1, dvlocin, 1) * & omega / DBLE (nrstot) enddo enddo enddo ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( dyn00, inter_pool_comm ) call mp_sum ( wdyn, inter_pool_comm ) ! ! collect contributions from nodes of a pool (sum over G & R space) ! call mp_sum ( wdyn, intra_bgrp_comm ) call zaxpy (3 * nat * 3 * nat, (1.d0, 0.d0), wdyn, 1, dyn00, 1) ! ! force this term to be hermitean ! do nu_i = 1, 3 * nat do nu_j = 1, nu_i dyn00(nu_i,nu_j) = 0.5d0*( dyn00(nu_i,nu_j) + CONJG(dyn00(nu_j,nu_i))) dyn00(nu_j,nu_i) = CONJG(dyn00(nu_i,nu_j)) enddo enddo ! call tra_write_matrix('drho dyn00',dyn00,u,nat) ! ! add the augmentation term to the charge density and save it ! allocate (drhoust(dfftp%nnr, nspin_mag , npertx)) drhoust=(0.d0,0.d0) ! ! The calculation of dbecsum is distributed across processors (see addusdbec) ! Sum over processors the contributions coming from each slice of bands ! IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_bgrp_comm ) ELSE call mp_sum ( dbecsum, intra_bgrp_comm ) END IF IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, 3*nat) mode = 0 if (okpaw) becsumort=(0.0_DP,0.0_DP) do irr = 1, nirr npe = npert (irr) if (doublegrid) then do is = 1, nspin_mag do iper = 1, npe call cinterpolate (drhoust(1,is,iper), drhous(1,is,mode+iper), 1) enddo enddo else call zcopy (dfftp%nnr*nspin_mag*npe, drhous(1,1,mode+1), 1, drhoust, 1) endif call dscal (2*dfftp%nnr*nspin_mag*npe, 0.5d0, drhoust, 1) call addusddens (drhoust, dbecsum(1,1,1,mode+1), mode, npe, 1) do iper = 1, npe nu_i = mode+iper call save_buffer (drhoust (1, 1, iper), lrdrhous, iudrhous, nu_i) enddo mode = mode+npe enddo ! ! Collect the sum over k points in different pools. ! IF (okpaw) call mp_sum ( becsumort, inter_pool_comm ) deallocate (drhoust) deallocate (dvlocin) deallocate (dbecsum) if (noncolin) deallocate(dbecsum_nc) deallocate (drhous) call stop_clock ('drho') return end subroutine drho PHonon/PH/generate_dynamical_matrix_c.f900000644000175000017500000000673612341332530016677 0ustar mbamba! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine generate_dynamical_matrix & (nat, nsym, s, invs, irt, at, bg, n_diff_sites, equiv_atoms, & has_equivalent, dyn) !----------------------------------------------------------------------- ! ! generate the complete dynamical matrix from independent modes only ! Input: dyn = irreducible dyn.mat. Output: dyn = complete dyn.mat. ! USE kinds, only : DP implicit none integer :: nat, nsym, n_diff_sites, irt(48,nat), invs(48), & equiv_atoms(nat,nat), s(3,3,48), has_equivalent(nat) real(DP) :: at(3,3), bg(3,3) complex(DP) :: dyn(3*nat,3*nat) ! integer :: isym, na, nb, ni, nj, sni, snj, smu_i, smu_j, & i, j, k, l, mu_k, mu_l complex(DP), allocatable :: irreducible_dyn(:,:) complex(DP) :: work(3,3) logical :: no_equivalent_atoms integer, allocatable ::done(:,:) ! no_equivalent_atoms=.true. do na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na).eq.0 end do if (no_equivalent_atoms) return ! allocate ( irreducible_dyn( 3*nat, 3*nat)) call zcopy(3*nat*3*nat,dyn,1,irreducible_dyn,1) ! do na = 1,nat if (has_equivalent(na).eq.0 ) then do nb = 1,nat do i = 1,3 do j = 1,3 work(i,j) = irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) end do end do ! ! transform to crystal axis ! call trntnsc(work,at,bg,-1) do i = 1,3 do j = 1,3 irreducible_dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) end do end do end do end if end do ! allocate (done( 3*nat, 3*nat)) do smu_i = 1,3*nat do smu_j = 1,3*nat dyn(smu_i,smu_j) = (0.d0,0.d0) done(smu_i,smu_j)= 0 end do end do ! do isym = 1,nsym do na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) do i = 1,3 smu_i = 3*(sni-1)+i do nj = 1,nat snj = irt(isym,nj) do j = 1,3 smu_j = 3*(snj-1)+j if (done(smu_i,smu_j).eq.0) then do k = 1,3 mu_k = 3*(ni-1)+k do l = 1,3 mu_l = 3*(nj-1)+l dyn(smu_i,smu_j) = dyn(smu_i,smu_j) + & s(i,k,invs(isym)) * s(j,l,invs(isym)) * & irreducible_dyn(mu_k,mu_l) ! rotation matrices are S^-1 end do end do done(smu_i,smu_j)=1 end if end do end do end do end do end do ! deallocate(done) deallocate(irreducible_dyn) ! do na = 1,nat do nb = 1,nat do i = 1,3 do j = 1,3 work(i,j) = dyn(3*(na-1)+i,3*(nb-1)+j) end do end do ! back to cartesian axes call trntnsc(work,at,bg, 1) do i = 1,3 do j = 1,3 dyn(3*(na-1)+i,3*(nb-1)+j) = work(i,j) end do end do end do end do ! return end subroutine generate_dynamical_matrix PHonon/PH/star_q.f900000644000175000017500000000716512341332530012464 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, verbosity ) !----------------------------------------------------------------------- ! generate the star of q vectors that are equivalent to the input one ! NB: input s(:,:,1:nsym) must contain all crystal symmetries, ! i.e. not those of the small-qroup of q only ! USE io_global, ONLY : stdout USE kinds, only : DP implicit none ! real(DP), parameter :: accep=1.e-5_dp integer, intent(in) :: nsym, s (3, 3, 48), invs(48) ! nsym matrices of symmetry operations ! invs: list of inverse operation indices real(DP), intent(in) :: xq (3), at (3, 3), bg (3, 3) ! xq: q vector ! at: direct lattice vectors ! bg: reciprocal lattice vectors ! integer, intent(out) :: nq, isq (48), imq ! nq : degeneracy of the star of q ! isq : index of q in the star for a given sym ! imq : index of -q in the star (0 if not present) real(DP), intent(out) :: sxq (3, 48) ! list of vectors in the star of q logical, intent(in) :: verbosity ! if true prints several messages. ! integer :: nsq (48), isym, ism1, iq, i ! number of symmetry ops. of bravais lattice ! counters on symmetry ops. ! index of inverse of isym ! counters real(DP) :: saq (3, 48), aq (3), raq (3), zero (3) ! auxiliary list of q (crystal coordinates) ! input q in crystal coordinates ! rotated q in crystal coordinates ! coordinates of fractionary translations ! a zero vector: used in eqvect logical, external :: eqvect ! function used to compare two vectors ! zero(:) = 0.d0 ! ! go to crystal coordinates ! do i = 1, 3 aq(i) = xq(1) * at(1,i) + xq(2) * at(2,i) + xq(3) * at(3,i) enddo ! ! create the list of rotated q ! do i = 1, 48 nsq (i) = 0 isq (i) = 0 enddo nq = 0 do isym = 1, nsym ism1 = invs (isym) do i = 1, 3 raq (i) = s (i, 1, ism1) * aq (1) & + s (i, 2, ism1) * aq (2) & + s (i, 3, ism1) * aq (3) enddo do i = 1, 3 sxq (i, 48) = bg (i, 1) * raq (1) & + bg (i, 2) * raq (2) & + bg (i, 3) * raq (3) enddo do iq = 1, nq if (eqvect (raq, saq (1, iq), zero, accep) ) then isq (isym) = iq nsq (iq) = nsq (iq) + 1 endif enddo if (isq (isym) == 0) then nq = nq + 1 nsq (nq) = 1 isq (isym) = nq saq(:,nq) = raq(:) do i = 1, 3 sxq (i, nq) = bg (i, 1) * saq (1, nq) & + bg (i, 2) * saq (2, nq) & + bg (i, 3) * saq (3, nq) enddo endif enddo ! ! set imq index if needed and check star degeneracy ! raq (:) = - aq(:) imq = 0 do iq = 1, nq if (eqvect (raq, saq (1, iq), zero, accep) ) imq = iq if (nsq(iq)*nq /= nsym) call errore ('star_q', 'wrong degeneracy', iq) enddo ! ! writes star of q ! IF (verbosity) THEN WRITE( stdout, * ) WRITE( stdout, '(5x,a,i4)') 'Number of q in the star = ', nq WRITE( stdout, '(5x,a)') 'List of q in the star:' WRITE( stdout, '(7x,i4,3f14.9)') (iq, (sxq(i,iq), i=1,3), iq=1,nq) if (imq == 0) then WRITE( stdout, '(5x,a)') 'In addition there is the -q list: ' WRITE( stdout, '(7x,i4,3f14.9)') (iq, (-sxq(i,iq), i=1,3), iq=1,nq) endif ENDIF return end subroutine star_q PHonon/PH/transform_int_nc.f900000644000175000017500000001764712341332530014546 0ustar mbamba! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_int1_nc(int1,na,iflag) !---------------------------------------------------------------------------- ! ! This routine multiply int1 by the identity and the Pauli ! matrices and saves it in int1_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE spin_orb, ONLY : domag USE noncollin_module, ONLY : nspin_mag USE phus, ONLY : int1_nc ! IMPLICIT NONE INTEGER :: na, iflag COMPLEX(DP) :: int1(nhm,nhm,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, ipol, np np=ityp(na) DO ih = 1, nh(np) DO jh = 1, nh(np) DO ipol=1,3 IF (iflag==0) THEN IF (domag) THEN int1_nc(ih,jh,ipol,na,1)= & int1(ih,jh,ipol,na,1)+int1(ih,jh,ipol,na,4) int1_nc(ih,jh,ipol,na,2)= & int1(ih,jh,ipol,na,2) - (0.d0, 1.d0) * int1(ih,jh,ipol,na,3) int1_nc(ih,jh,ipol,na,3)= & int1(ih,jh,ipol,na,2) + (0.d0, 1.d0) * int1(ih,jh,ipol,na,3) int1_nc(ih,jh,ipol,na,4)= & int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4) ELSE int1_nc(ih,jh,ipol,na,1)=int1(ih,jh,ipol,na,1) int1_nc(ih,jh,ipol,na,4)=int1(ih,jh,ipol,na,1) END IF ELSE IF (domag) THEN int1_nc(ih,jh,ipol,na,1)= & CONJG(int1(ih,jh,ipol,na,1)+int1(ih,jh,ipol,na,4)) int1_nc(ih,jh,ipol,na,2)=CONJG(int1(ih,jh,ipol,na,2)) - & (0.d0, 1.d0)*CONJG(int1(ih,jh,ipol,na,3)) int1_nc(ih,jh,ipol,na,3)=CONJG(int1(ih,jh,ipol,na,2)) + & (0.d0, 1.d0)*CONJG(int1(ih,jh,ipol,na,3)) int1_nc(ih,jh,ipol,na,4)= & CONJG(int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4)) ELSE int1_nc(ih,jh,ipol,na,1)=CONJG(int1(ih,jh,ipol,na,1)) int1_nc(ih,jh,ipol,na,4)=CONJG(int1(ih,jh,ipol,na,1)) END IF END IF END DO END DO END DO RETURN END SUBROUTINE transform_int1_nc ! !---------------------------------------------------------------------------- SUBROUTINE transform_int2_nc(int2, nb, iflag) !---------------------------------------------------------------------------- ! ! This routine sets int2_so for the atomic species which do not ! have a spin-orbit pseudopotential ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE phus, ONLY : int2_so ! IMPLICIT NONE INTEGER :: nb, iflag COMPLEX(DP) :: int2(nhm,nhm,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, np, na, ipol np=ityp(nb) DO ih = 1, nh(np) DO jh = 1, nh(np) DO na=1,nat DO ipol=1,3 IF (iflag==0) THEN int2_so(ih,jh,ipol,na,nb,1)=int2(ih,jh,ipol,na,nb) int2_so(ih,jh,ipol,na,nb,4)=int2(ih,jh,ipol,na,nb) ELSE int2_so(ih,jh,ipol,na,nb,1)=CONJG(int2(ih,jh,ipol,na,nb)) int2_so(ih,jh,ipol,na,nb,4)=CONJG(int2(ih,jh,ipol,na,nb)) END IF END DO END DO END DO END DO RETURN END SUBROUTINE transform_int2_nc !---------------------------------------------------------------------------- SUBROUTINE transform_int3_nc(int3,na,npert) !---------------------------------------------------------------------------- ! ! This routine multiply int3 by the identity and the Pauli ! matrices and saves it in int3_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : nspin_mag USE spin_orb, ONLY : domag USE phus, ONLY : int3_nc ! IMPLICIT NONE INTEGER :: na COMPLEX(DP) :: int3(nhm,nhm,npert,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, ipol, np, npert np=ityp(na) DO ih = 1, nh(np) DO jh = 1, nh(np) DO ipol=1,npert IF (domag) THEN int3_nc(ih,jh,ipol,na,1)=int3(ih,jh,ipol,na,1)+int3(ih,jh,ipol,na,4) int3_nc(ih,jh,ipol,na,2)= & int3(ih,jh,ipol,na,2) - (0.d0, 1.d0) * int3(ih,jh,ipol,na,3) int3_nc(ih,jh,ipol,na,3)= & int3(ih,jh,ipol,na,2) + (0.d0, 1.d0) * int3(ih,jh,ipol,na,3) int3_nc(ih,jh,ipol,na,4)= & int3(ih,jh,ipol,na,1) - int3(ih,jh,ipol,na,4) ELSE int3_nc(ih,jh,ipol,na,1)=int3(ih,jh,ipol,na,1) int3_nc(ih,jh,ipol,na,4)=int3(ih,jh,ipol,na,1) END IF END DO END DO END DO RETURN END SUBROUTINE transform_int3_nc !---------------------------------------------------------------------------- SUBROUTINE transform_int4_nc(int4,na) !---------------------------------------------------------------------------- ! ! This routine multiply int4 by the identity and the Pauli ! matrices and saves it in int4_nc. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp_param, ONLY : nh, nhm USE uspp, ONLY : ijtoh USE noncollin_module, ONLY : nspin_mag USE spin_orb, ONLY : domag USE phus, ONLY : int4_nc ! IMPLICIT NONE INTEGER :: na COMPLEX(DP) :: int4(nhm*(nhm+1)/2,3,3,nat,nspin_mag) ! ! ... local variables ! INTEGER :: ih, jh, ipol, jpol, np INTEGER :: ijh np=ityp(na) DO ih = 1, nh(np) DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO ipol=1,3 DO jpol=1,3 IF (domag) THEN int4_nc(ih,jh,ipol,jpol,na,1)= & int4(ijh,ipol,jpol,na,1)+int4(ijh,ipol,jpol,na,4) int4_nc(ih,jh,ipol,jpol,na,2)= & int4(ijh,ipol,jpol,na,2)-(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3) int4_nc(ih,jh,ipol,jpol,na,3)= & int4(ijh,ipol,jpol,na,2)+(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3) int4_nc(ih,jh,ipol,jpol,na,4)= & int4(ijh,ipol,jpol,na,1)-int4(ijh,ipol,jpol,na,4) ELSE int4_nc(ih,jh,ipol,jpol,na,1)= int4(ijh,ipol,jpol,na,1) int4_nc(ih,jh,ipol,jpol,na,4)= int4(ijh,ipol,jpol,na,1) END IF END DO END DO END DO END DO RETURN END SUBROUTINE transform_int4_nc !---------------------------------------------------------------------------- SUBROUTINE transform_int5_nc(int5, nb) !---------------------------------------------------------------------------- ! ! This routine sets int5_so for the atomic species which do not ! have a spin-orbit pseudopotential ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ityp USE uspp, ONLY : ijtoh USE uspp_param, ONLY : nh, nhm USE phus, ONLY : int5_so ! IMPLICIT NONE INTEGER :: nb COMPLEX(DP) :: int5(nhm*(nhm+1)/2,3,3,nat,nat) ! ! ... local variables ! INTEGER :: ih, jh, np, na, ipol, jpol INTEGER :: ijh np=ityp(nb) DO ih = 1, nh(np) DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO na=1,nat DO ipol=1,3 DO jpol=1,3 int5_so(ih,jh,ipol,jpol,na,nb,1)=int5(ijh,ipol,jpol,na,nb) int5_so(ih,jh,ipol,jpol,na,nb,4)=int5(ijh,ipol,jpol,na,nb) END DO END DO END DO END DO END DO RETURN END SUBROUTINE transform_int5_nc PHonon/PH/q2qstar_ph.f900000644000175000017500000001141312341332530013246 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine q2qstar_ph (dyn, at, bg, nat, nsym, s, invs, irt, rtau, & nq, sxq, isq, imq, iudyn) !----------------------------------------------------------------------- ! Generates the dynamical matrices for the star of q and writes them on ! disk for later use. ! If there is a symmetry operation such that q -> -q +G then imposes on ! dynamical matrix those conditions related to time reversal symmetry. ! USE kinds, only : DP USE io_dyn_mat, only : write_dyn_mat USE control_ph, only : xmldyn implicit none ! input variables integer :: nat, nsym, s (3, 3, 48), invs (48), irt (48, nat), & nq, isq (48), imq, iudyn ! number of atoms in the unit cell ! number of symmetry operations ! the symmetry operations ! index of the inverse operations ! index of the rotated atom ! degeneracy of the star of q ! symmetry op. giving the rotated q ! index of -q in the star (0 if non present) ! unit number complex(DP) :: dyn (3 * nat, 3 * nat) ! the input dynamical matrix. if imq.ne.0 the ! output matrix is symmetrized w.r.t. time-reversal real(DP) :: at (3, 3), bg (3, 3), rtau (3, 48, nat), sxq (3, 48) ! direct lattice vectors ! reciprocal lattice vectors ! for each atom and rotation gives the R vector involved ! list of q in the star ! ! local variables integer :: na, nb, iq, nsq, isym, icar, jcar, i, j, counter ! counters ! nsq: number of sym.op. giving each q in the list complex(DP) :: phi (3, 3, nat, nat), phi2 (3, 3, nat, nat) ! work space counter=0 ! ! Sets number of symmetry operations giving each q in the list ! nsq = nsym / nq if (nsq * nq /= nsym) call errore ('q2star_ph', 'wrong degeneracy', 1) ! ! Writes dyn.mat. dyn(3*nat,3*nat) on the 4-index array phi(3,3,nat,nat) ! CALL scompact_dyn(nat, dyn, phi) ! ! Go to crystal coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo ! ! If -q is in the list impose first of all the conditions coming from ! time reversal symmetry ! if (imq /= 0) then phi2 (:,:,:,:) = (0.d0, 0.d0) isym = 1 do while (isq (isym) /= imq) isym = isym + 1 enddo call rotate_and_add_dyn (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq (1, imq) ) do na = 1, nat do nb = 1, nat do i = 1, 3 do j = 1, 3 phi (i, j, na, nb) = 0.5d0 * (phi (i, j, na, nb) + & CONJG(phi2(i, j, na, nb) ) ) enddo enddo enddo enddo phi2 (:,:,:,:) = phi (:,:,:,:) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi2 (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! Saves 4-index array phi2(3,3,nat,nat) on the dyn.mat. dyn(3*nat,3*nat) ! CALL compact_dyn(nat, dyn, phi2) endif ! ! For each q of the star rotates phi with the appropriate sym.op. -> phi ! do iq = 1, nq phi2 (:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsym if (isq (isym) == iq) then call rotate_and_add_dyn (phi, phi2, nat, isym, s, invs, irt, & rtau, sxq (1, iq) ) endif enddo phi2 (:,:,:,:) = phi2 (:,:,:,:) / DBLE (nsq) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi2 (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! Writes the dynamical matrix in cartesian coordinates on file ! counter=counter+1 IF (xmldyn) THEN call write_dyn_mat(nat, counter, sxq(1,iq), phi2) ELSE call write_dyn_on_file (sxq (1, iq), phi2, nat, iudyn) ENDIF if (imq == 0) then ! ! if -q is not in the star recovers its matrix by time reversal ! do na = 1, nat do nb = 1, nat do i = 1, 3 do j = 1, 3 phi2 (i, j, na, nb) = CONJG(phi2 (i, j, na, nb) ) enddo enddo enddo enddo ! ! and writes it (changing temporarily sign to q) ! sxq (:, iq) = - sxq (:, iq) counter=counter+1 IF (xmldyn) THEN call write_dyn_mat(nat, counter, sxq(1,iq), phi2) ELSE call write_dyn_on_file (sxq (1, iq), phi2, nat, iudyn) ENDIF sxq (:, iq) = - sxq (:, iq) endif enddo ! return end subroutine q2qstar_ph PHonon/PH/chi_test.f900000644000175000017500000001213112341332530012762 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine chi_test (dvscfs, chif, ik, depsi, auxr, auxg) !----------------------------------------------------------------------- ! ! This routine is just a debugging tool. Calculates the scalar product ! between the chi-wavefunction and Pc DH |psi> in two different ways. ! The results of the two procedures should be the same. ! USE kinds, ONLY : DP USE wvfct, ONLY : npwx, nbnd USE fft_base, ONLY : dffts use ramanm, ONLY : lrd2w, iud2w, jab USE units_ph, ONLY : iuwfc, lrdwf, iudwf USE buffers, ONLY : get_buffer USE qpoint, ONLY : npwq, nksq USE eqv, ONLY : dpsi, dvpsi USE control_ph, ONLY : nbnd_occ USE wavefunctions_module, ONLY: evc implicit none integer :: ik complex(DP) :: dvscfs(dffts%nnr,3), chif(npwx,nbnd,6), depsi(npwx,nbnd,3), & auxr(dffts%nnr), auxg(npwx) complex(DP) :: tmp complex(DP), EXTERNAL :: zdotc complex(DP) , allocatable :: ps1(:,:,:), ps2(:,:,:), & ps3(:,:,:,:), ps4(:,:,:), au2r(:) integer :: ip, jp, ib, jb, ipa, ipb, nrec, ir allocate (ps1 (nbnd,3,6) ) allocate (ps2 (nbnd,3,6) ) allocate (ps3 (nbnd,3,nbnd,3) ) allocate (ps4 (nbnd,3,nbnd) ) allocate (au2r (dffts%nnr) ) ! !---------------------------------------------------------- ! do ip = 1, 3 nrec = (ip - 1) * nksq + ik call get_buffer (depsi (1, 1, ip), lrdwf, iudwf, nrec) enddo do jp = 1, 6 nrec = (jp - 1) * nksq + ik call davcio (dpsi, lrd2w, iud2w, nrec, -1) do ip = 1, 3 do ib = 1, nbnd_occ (ik) ps1 (ib, ip, jp) = & -zdotc (npwq, depsi (1, ib, ip), 1, & dpsi (1, ib), 1) enddo enddo enddo do ip = 1, 3 do ib = 1, nbnd_occ (ik) do jp = 1, 3 do jb = 1, nbnd_occ (ik) ps3(ib, ip, jb, jp) = & zdotc (npwq, depsi (1, ib, ip), 1, depsi (1, jb, jp), 1) enddo enddo enddo enddo do ib = 1, nbnd_occ (ik) call cft_wave ( evc (1, ib), au2r, +1 ) do ip = 1, 3 do ir = 1, dffts%nnr auxr (ir) = au2r (ir) * dvscfs (ir, ip) end do auxg (:) = (0.d0, 0.d0) call cft_wave (auxg, auxr, -1 ) do jb = 1, nbnd_occ (ik) ps4 (ib, ip, jb) = & zdotc (npwq, auxg, 1, evc (1, jb), 1) enddo enddo enddo do ip = 1, 3 do ib = 1, nbnd_occ (ik) do ipa = 1, 3 do ipb = 1, 3 tmp = CMPLX(0.d0, 0.d0,kind=DP) do jb = 1, nbnd_occ (ik) tmp = tmp + & ps3 (ib, ip, jb, ipa) * ps4 (jb, ipb, ib) enddo if (ipa.eq.ipb) tmp = tmp * 2.d0 ps1 (ib, ip, jab (ipa, ipb)) = & ps1 (ib, ip, jab (ipa, ipb)) - tmp enddo enddo enddo enddo do ip = 1, 3 do ib = 1, nbnd_occ (ik) call cft_wave (depsi (1, ib, ip), au2r, +1 ) do ipa = 1, 3 do ir = 1, dffts%nnr auxr (ir) = au2r (ir) * dvscfs (ir, ipa) enddo auxg (:) = (0.d0, 0.d0) call cft_wave (auxg, auxr, -1 ) do ipb = 1, 3 tmp = zdotc (npwq, auxg, 1, depsi (1, ib, ipb), 1) if (ipa.eq.ipb) tmp = tmp * 2.d0 ps1 (ib, ip, jab (ipa, ipb)) = & ps1 (ib, ip, jab (ipa, ipb)) + tmp enddo enddo enddo enddo ! !---------------------------------------------------------- ! do ip = 1, 3 dpsi (:,:) = (0.d0, 0.d0) call dvpsi_e (ik, ip) do ib = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) call daxpy (2 * npwq, -1.d0, dvpsi (1,ib), 1, auxg, 1) call cft_wave (evc (1, ib), auxr, +1 ) do ir = 1, dffts%nnr auxr (ir) = auxr (ir) * dvscfs (ir, ip) enddo call cft_wave (auxg, auxr, -1 ) do jp = 1, 6 ps2 (ib, ip, jp) = & zdotc (npwq, auxg, 1, chif (1, ib, jp), 1) enddo enddo enddo ! !---------------------------------------------------------- ! If everything is ok, ps1 should be equal to ps2; if not ! there is a problem ! do ib = 1, nbnd_occ (ik) do jp = 1, 6 ! write(6,9030) ib,jp, (ps1(ib,ip,jp),ip=1,3) ! write(6,9030) ib,jp, (ps2(ib,ip,jp),ip=1,3) ! write(6,'(/)') write(6,9031) ib,jp, ( & ps1 (ib, ip, jp) / ps2 (ib, ip, jp), ip = 1, 3) enddo enddo 9030 format(' bnd:',i5,' ip:',i5,6e12.6) 9031 format(' bnd:',i5,' ip:',i5,6f12.6) deallocate (ps1 ) deallocate (ps2 ) deallocate (ps3 ) deallocate (ps4 ) deallocate (au2r ) return end subroutine chi_test PHonon/PH/raman.f900000644000175000017500000000370512341332530012265 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine raman !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE klist, ONLY : lgauss USE lsda_mod, ONLY : lsda USE control_flags, ONLY : gamma_only USE uspp, ONLY: okvan USE control_ph, ONLY : epsil, convt, rec_code_read, lgamma USE ph_restart, ONLY : ph_writefile USE ramanm, ONLY: lraman, elop, done_lraman, done_elop implicit none INTEGER :: ierr if (okvan) & call errore ('raman','Ultrasoft pseudopotentials not implemented',1) if (lsda) call errore ('raman',' spin-polarized case not implemented',1) if (lgauss .or..not.lgamma) & call errore ('raman','called in the wrong case',1) if (epsil.and..not.convt) & call errore ('raman','epsil calcul. not converged',1) ! ! Computes Pc [DH,Drho] |psi> ! IF (rec_code_read == -10) THEN ! restart from a previous calculation write (6,'(/,5x,''Skipping computation of Pc [DH,Drho] |psi> '')') ELSE write (6,'(/,5x,''Computing Pc [DH,Drho] |psi> '')') call dhdrhopsi ( ) END IF ! ! Computes the electro-optic tensor ! IF (elop.AND..NOT.done_elop) THEN call el_opt() ELSEIF (done_elop) THEN CALL summarize_elopt() ENDIF if (.not.lraman) return write (6,'(/,5x,''Computing Second order response '')') ! ! Computes the potential that remains unchanged in the scf-cycle ! call dvpsi_e2 ( ) ! ! Self-consistent cycle to compute the second derivative of the charge ! call solve_e2 ( ) ! ! Computes and writes the Raman tensor ! call raman_mat ( ) done_lraman=.TRUE. CALL ph_writefile('tensors',0, 0, ierr) return end subroutine raman PHonon/PH/dynmat0.f900000644000175000017500000000516512341332530012545 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine dynmat0_new !----------------------------------------------------------------------- ! ! This routine computes the part of the dynamical matrix which ! does not depend upon the change of the Bloch wavefunctions. ! It is a driver which calls the routines dynmat_## and d2ionq ! for computing respectively the electronic part and ! the ionic part ! ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat,ntyp => nsp, ityp, zv, tau USE cell_base, ONLY: alat, omega, at, bg USE gvect, ONLY: g, gg, ngm, gcutm USE symm_base, ONLY: irt, s, invs USE control_flags, ONLY : modenum USE ph_restart, ONLY : ph_writefile USE control_ph, ONLY : rec_code_read, current_iq USE qpoint, ONLY : xq USE modes, ONLY : u, minus_q, irotmq, rtau, nsymq, nmodes USE partial, ONLY : done_irr, comp_irr USE dynmat, ONLY : dyn, dyn00, dyn_rec implicit none integer :: nu_i, nu_j, na_icart, nb_jcart, ierr ! counters complex(DP) :: wrk, dynwrk (3 * nat, 3 * nat) ! auxiliary space IF ( .NOT. comp_irr(0) .or. done_irr(0) ) RETURN IF (rec_code_read > -30 ) RETURN call start_clock ('dynmat0') call zcopy (9 * nat * nat, dyn00, 1, dyn, 1) ! ! first electronic contribution arising from the term ! call dynmat_us() ! ! Here the ionic contribution ! call d2ionq (nat, ntyp, ityp, zv, tau, alat, omega, xq, at, bg, g, & gg, ngm, gcutm, nmodes, u, dyn) ! ! Add non-linear core-correction (NLCC) contribution (if any) ! call dynmatcc() ! ! Symmetrizes the dynamical matrix w.r.t. the small group of q and of ! mode. This is done here, because this part of the dynmical matrix is ! saved with recover and in the other runs the symmetry group might change ! if (modenum .ne. 0) then call symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, bg, & nsymq, nat, irotmq, minus_q) ! ! rotate again in the pattern basis ! call zcopy (9 * nat * nat, dyn, 1, dynwrk, 1) dyn=(0.d0, 0.d0) CALL rotate_pattern_add(nat, u, dyn, dynwrk) endif ! call tra_write_matrix('dynmat0 dyn',dyn,u,nat) dyn_rec(:,:)=dyn(:,:) done_irr(0) = .TRUE. CALL ph_writefile('data_dyn',current_iq,0,ierr) call stop_clock ('dynmat0') return end subroutine dynmat0_new PHonon/PH/dhdrhopsi.f900000644000175000017500000002615312341332530013155 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dhdrhopsi !----------------------------------------------------------------------- ! ! Computes the chi-wavefunction that will be used in the Raman, and ! electro-optic tensor calculations. ! ! The first-order derivative of the charge-density and of the wavefunctions ! should have been previously calculated by solve_e, and are read from file. ! ! |chi> is a function that should depend on two polarization indexes. ! Since it is symmetric per exchange of the two indexes; we are considering ! only one index (running from 1 to 6) that is related to the two polarizat. ! by the common variables: jab(3,3), a1j(6), a2j(6) --see the comment ! written in phcom.f90 ! ! |chi> = Pc [ DH , D\rho ] |psi> is computed in two different steps: ! ! 1) |chi> = d/dk (|Du> ; where d/dk is the derivative with ! respect to the k-point, |u> is the Bloch-wavefunction, and ! |Du> is the derivative of |u> with respect to the electric field ! The derivation is done be finite differences, computing in a ! non-self consistent way |u_{k+d}> and |Du_{k+d}>, where d is a ! small vector ! ! 2) |chi(i)> = |chi(i)> + DH |Du(i)> - sum_j |Du(j)> ! where DH is the variation of the self-consistent part of the ! hamiltonian with respect to the Electric field. ! i, j are band indexes USE kinds, ONLY : DP USE io_files, ONLY : iunigk USE buffers, ONLY : get_buffer USE cell_base, ONLY : tpiba, at USE klist, ONLY : xk, nkstot USE fft_base, ONLY : dffts USE wvfct, ONLY : npw, npwx, nbnd, et, igk USE uspp, ONLY : nkb, vkb USE wavefunctions_module, ONLY: evc USE becmod, ONLY : calbec, bec_type, allocate_bec_type, & deallocate_bec_type, beccopy use ramanm, ONLY : lrchf, iuchf, lrd2w, iud2w, jab, dek, eth_ns USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : npwq, nksq USE phus, ONLY : becp1 USE units_ph, ONLY : lrdwf, iudwf, lrwfc, iuwfc USE control_ph, ONLY : nbnd_occ USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none logical :: d_test ! .true. ==> re-calculates the dielectric constant integer :: ik, isg, ibnd, jbnd, ir, ipa, ipb, nrec, max_iter ! counter on k-points ! sign in xk +/- delta_xk ! counters on bands ! counters on bands ! counter on mesh points ! counter on G-points ! counters on the three polarizations of E ! counters on the three polarizations of E ! number of the record ! max number of iterations in diagonalization real(DP) , allocatable :: et_sw(:) ! swap space for diagonalization eigenvalues real(DP) :: xk_sw (3), avg_iter1, avg_iter2, tmpr ! swap space for k-points ! average iteration # in the psi diagonalizat. ! average iteration # in the dpsi diagonalizat. ! working space complex(DP) , allocatable :: ev_sw (:,:), chif (:,:,:), & depsi (:,:,:), auxg(:), dvscfs (:,:), & auxr (:), au2r (:), ps0 (:), ps1 (:,:), ps2 (:,:,:) TYPE(bec_type) :: becp1_sw ! wavefunctions swap space ! the chi-wavefunction ! auxiliary space ! auxiliary wavefunct. in G-space ! auxiliary wavefunct. in G-space ! auxiliary wavefunct. in G-space ! potential on the smooth grid ! auxiliary wavefunct. in real space ! scalar products complex(DP) :: itdba, tmpc ! i / ( 2 * delta_xk ) ! working space complex(DP), EXTERNAL :: zdotc ! the scalar product function allocate (et_sw (nbnd) ) allocate (ev_sw (npwx,nbnd) ) allocate (chif (npwx,nbnd,6) ) allocate (depsi (npwx,nbnd,3) ) allocate (auxg (npwx) ) allocate (dvscfs (dffts%nnr,3) ) allocate (auxr (dffts%nnr) ) allocate (au2r (dffts%nnr) ) allocate (ps0 (nbnd) ) allocate (ps1 (nbnd,nbnd) ) allocate (ps2 (nbnd,nbnd,3) ) CALL allocate_bec_type (nkb, nbnd, becp1_sw) call start_clock('dhdrhopsi') write (6,'(/5x,''Derivative coefficient:'',f10.6, & & '' Threshold:'',1pe9.2)') dek, eth_ns itdba = CMPLX(0.d0, 0.5d0 / (dek * tpiba),kind=DP) npwq = npw max_iter = 20 if (nksq.gt.1) rewind (iunigk) ! ! d_test = .true. ==> computes the dielectric tensor in an alternative way ! ( this is used only for testing or debugging purposes ) ! d_test = .true. ! ! Read the variation of the charge-density and calculates the ! local part of first-order variation of the self-consistent ! Hamiltonian on the smooth grid --kept in dvscfs(nrxxs,3)-- ! call set_dvscf(dvscfs) avg_iter1 = 0.d0 avg_iter2 = 0.d0 do ik = 1, nksq ! ! -------------------------1-st Step ------------------------- ! Computes the derivative with respect to the k-point by finite ! differentiation ! if (nksq.gt.1) read (iunigk) npw, igk npwq = npw chif (:,:,:) = (0.d0, 0.d0) ! ! ev_sw contains the wavefunction of the k-point; the real value of the ! k-point and of the eigenvalues are written on a swap space ! call dcopy (3, xk (1, ik), 1, xk_sw, 1) call dcopy (nbnd, et (1, ik), 1, et_sw, 1) call beccopy (becp1(ik), becp1_sw, nkb, nbnd) call get_buffer (ev_sw, lrwfc, iuwfc, ik) do ipa = 1, 3 do isg = -1, 1, 2 ! ! Now xk = xk + dek ; where dek is a small vector ! We are deriving with respect to the three crystal axes ! do ipb = 1, 3 xk(ipb,ik) = xk_sw(ipb) + & DBLE(isg)*dek*at(ipb,ipa) enddo ! ! Calculates in a non self-consistent way the wavefunction ! at xk+dek and stores in evc ! call zcopy (npwx * nbnd, ev_sw, 1, evc, 1) ! set an initial value call hdiag ( max_iter, avg_iter1, xk(1,ik), et(1,ik) ) ! call init_us_2 (npw, igk, xk (1, ik), vkb) call calbec (npw, vkb, evc, becp1(ik) ) do ipb = 1, 3 ! ! Calculates in a non-scf way the derivative of the ! wavefunction at xk+dek. ! solve_e_nscf uses: ! vkb, g2kin --common variables previously calcd. by hdiag-- ! evc --contains the wavefunction at xk+dek-- ! dvscfs --self consist. part of the potential deriv.-- ! The derivatives of the wavefunctions are stored in dpsi ! call solve_e_nscf( avg_iter2, eth_ns, ik, ipb, dvscfs, auxr ) ! ! Now sets chi = i * d/dk (sum_j |Du(j)> ! do ibnd = 1, nbnd_occ (ik) do jbnd = 1, nbnd_occ (ik) ps1 (jbnd, ibnd) = zdotc (npwq, & evc (1, jbnd), 1, ev_sw (1, ibnd), 1) enddo enddo call mp_sum ( ps1, intra_bgrp_comm ) tmpc = DBLE (isg) * itdba if (ipb.eq.ipa) tmpc = 2.d0 * tmpc do ibnd = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd_occ (ik) call zaxpy (npwq, ps1 (jbnd, ibnd), & dpsi (1, jbnd), 1, auxg, 1) enddo call zaxpy (npwq, tmpc, auxg, 1, & chif (1, ibnd, jab (ipa, ipb)), 1) enddo enddo enddo enddo if (d_test) then do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrd2w, iud2w, nrec, 1) enddo endif ! ! Set xk, et , becp1, evc to their original values ! call dcopy (3, xk_sw, 1, xk (1, ik), 1) call dcopy (nbnd, et_sw, 1, et (1, ik), 1) call beccopy (becp1_sw, becp1(ik), nkb, nbnd) call zcopy (npwx * nbnd, ev_sw, 1, evc, 1) ! ! -------------------------2-nd Step ------------------------- ! do ipa = 1, 3 dvpsi (:,:) = (0.d0, 0.d0) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), auxr, +1 ) do ir = 1, dffts%nnr auxr (ir) = auxr (ir) * dvscfs (ir, ipa) enddo call cft_wave (dvpsi (1, ibnd), auxr, -1 ) do jbnd = 1, nbnd_occ (ik) ps2 (jbnd, ibnd, ipa ) = & -zdotc (npwq, evc (1, jbnd), 1, dvpsi (1, ibnd), 1) enddo enddo enddo call mp_sum ( ps2, intra_bgrp_comm ) do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call get_buffer (dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ (ik) call cft_wave (dpsi (1, ibnd), auxr, +1) do ipb = 1, 3 auxg (:) = (0.d0, 0.d0) do ir = 1, dffts%nnr au2r (ir) = auxr (ir) * dvscfs (ir, ipb) enddo call cft_wave (auxg, au2r, -1) do jbnd = 1, nbnd_occ (ik) call zaxpy (npwq, ps2 (jbnd, ibnd, ipb ), & dpsi (1, jbnd), 1, auxg, 1) enddo tmpr = 1.d0 if (ipa.eq.ipb) tmpr = 2.d0 call daxpy(2 * npwq, tmpr, auxg, 1, & chif (1, ibnd, jab (ipa, ipb)), 1) enddo enddo enddo ! ! Orthogonalize chi-functions to the valence space ! do ipa = 1, 6 do ibnd = 1, nbnd_occ (ik) auxg (:) = (0.d0, 0.d0) do jbnd = 1, nbnd_occ (ik) ps0 (jbnd) = -zdotc (npw, evc (1, jbnd), 1, & chif (1, ibnd, ipa), 1) enddo call mp_sum ( ps0, intra_bgrp_comm ) do jbnd = 1, nbnd_occ (ik) call zaxpy (npw, ps0 (jbnd), evc (1, jbnd), 1, auxg, 1) enddo call daxpy (2 * npw, 1.0d0, auxg, 1, chif (1, ibnd, ipa), 1) enddo enddo ! ! writes the chi-function on file ! do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (chif (1, 1, ipa), lrchf, iuchf, nrec, +1) enddo enddo call mp_sum ( avg_iter1, inter_pool_comm ) call mp_sum ( avg_iter2, inter_pool_comm ) avg_iter1 = avg_iter1 / nkstot avg_iter2 = avg_iter2 / nkstot write (6, 9000) avg_iter1 / 6.d0 write (6, 9010) avg_iter2 / 18.d0 if (d_test) call dielec_test deallocate (et_sw ) deallocate (ev_sw ) deallocate (chif ) deallocate (depsi ) deallocate (auxg ) deallocate (dvscfs ) deallocate (auxr ) deallocate (au2r ) deallocate (ps0 ) deallocate (ps1 ) deallocate (ps2 ) CALL deallocate_bec_type (becp1_sw) 9000 format (5x,'Non-scf u_k: avg # of iterations =',0pf5.1 ) 9010 format (5x,'Non-scf Du_k: avg # of iterations =',0pf5.1 ) call stop_clock('dhdrhopsi') return end subroutine dhdrhopsi PHonon/PH/set_dvscf.f900000644000175000017500000000273512341332530013151 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine set_dvscf (dvscfs) !----------------------------------------------------------------------- ! ! Read the variation of the charge and ! calculates the local part of the scf potential ! use kinds, only : DP USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod,ONLY : nspin USE units_ph, ONLY : iudrho, lrdrho USE output, ONLY : fildrho implicit none complex(DP) :: dvscfs (dffts%nnr,3) complex(DP) , allocatable :: derho (:,:) integer :: ipl ! counter on the polarizations allocate (derho ( dfftp%nnr, nspin)) if ( fildrho.eq.' ') call errore ('set_dvscf','where is fildrho?',1) ! do ipl = 1, 3 ! ! read from file the variation of the charge ! call davcio_drho (derho (1, 1), lrdrho, iudrho, ipl, -1) ! ! Calculates the local part of the scf potential ! call dv_of_drho (0, derho (1, 1), .false.) ! if (doublegrid) then call cinterpolate (derho (1, 1), dvscfs (1, ipl), -1) else call zcopy (dfftp%nnr, derho (1, 1), 1, dvscfs (1, ipl), 1) endif end do deallocate (derho) return end subroutine set_dvscf PHonon/PH/set_int12_nc.f900000644000175000017500000000555412341332530013463 0ustar mbamba! ! Copyright (C) 2007-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . !---------------------------------------------------------------------------- SUBROUTINE set_int12_nc(iflag) !---------------------------------------------------------------------------- ! ! This is a driver to call the routines that rotate and multiply ! by the Pauli matrices the integrals. ! USE ions_base, ONLY : nat, ntyp => nsp, ityp USE spin_orb, ONLY : lspinorb USE uspp_param, only: upf USE phus, ONLY : int1, int2, int1_nc, int2_so IMPLICIT NONE INTEGER :: iflag INTEGER :: np, na int1_nc=(0.d0,0.d0) IF (lspinorb) int2_so=(0.d0,0.d0) DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==np) THEN IF (upf(np)%has_so) THEN CALL transform_int1_so(int1,na,iflag) CALL transform_int2_so(int2,na,iflag) ELSE CALL transform_int1_nc(int1,na,iflag) IF (lspinorb) CALL transform_int2_nc(int2,na,iflag) END IF END IF END DO END IF END DO END SUBROUTINE set_int12_nc !---------------------------------------------------------------------------- SUBROUTINE set_int3_nc(npe) !---------------------------------------------------------------------------- USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, only: upf USE phus, ONLY : int3, int3_nc IMPLICIT NONE INTEGER :: npe INTEGER :: np, na int3_nc=(0.d0,0.d0) DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==np) THEN IF (upf(np)%has_so) THEN CALL transform_int3_so(int3,na,npe) ELSE CALL transform_int3_nc(int3,na,npe) END IF END IF END DO END IF END DO END SUBROUTINE set_int3_nc ! !---------------------------------------------------------------------------- SUBROUTINE set_dbecsum_nc(dbecsum_nc, dbecsum, npe) !---------------------------------------------------------------------------- USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, only: upf, nhm USE noncollin_module, ONLY : nspin_mag USE lsda_mod, ONLY : nspin IMPLICIT NONE INTEGER :: npe INTEGER :: np, na COMPLEX(DP), INTENT(IN) :: dbecsum_nc( nhm, nhm, nat, nspin, npe) COMPLEX(DP), INTENT(OUT) :: dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, npe) DO np = 1, ntyp IF ( upf(np)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==np) THEN IF (upf(np)%has_so) THEN CALL transform_dbecsum_so(dbecsum_nc,dbecsum,na, npe) ELSE CALL transform_dbecsum_nc(dbecsum_nc,dbecsum,na, npe) END IF END IF END DO END IF END DO RETURN END SUBROUTINE set_dbecsum_nc PHonon/PH/init_representations.f900000644000175000017500000001406312341332530015436 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine init_representations() !----------------------------------------------------------------------- ! ! This subroutine initializes the modes of all irreducible representations ! for all q points. It writes the files patterns.#q.xml in the outdir ! directory. It is used by unrecovered phonon runs. The small group of ! q must be calculated for each q. Note that all images receives the ! same modes calculated by the root processor and save them on file. ! USE kinds, ONLY : DP USE ions_base, ONLY : tau, nat USE cell_base, ONLY : at, bg USE io_global, ONLY : stdout USE symm_base, ONLY : nsym, sr, ftau, irt, time_reversal, t_rev, s USE control_ph, ONLY : search_sym, lgamma, current_iq, u_from_file, & search_sym_save USE modes, ONLY : u, npert, gi, gimq, nirr, irotmq, minus_q, & invsymq, nsymq, nmodes, rtau, name_rap_mode, & num_rap_mode USE qpoint, ONLY : xq USE disp, ONLY : x_q, nqs, lgamma_iq USE cryst_ph, ONLY : magnetic_sym USE ph_restart, ONLY : ph_writefile USE control_flags, ONLY : modenum, noinv USE mp, ONLY : mp_bcast USE mp_world, ONLY : root, world_comm implicit none integer :: isym, irr, iq ! counters LOGICAL, EXTERNAL :: symmorphic_or_nzb integer :: ierr call start_clock ('init_rep') allocate (rtau ( 3, 48, nat)) allocate (u ( 3 * nat, 3 * nat)) allocate (name_rap_mode( 3 * nat)) allocate (num_rap_mode( 3 * nat)) allocate (npert ( 3 * nat)) u_from_file=.FALSE. ! ! allocate and calculate rtau, the rotated position of each atom ! nmodes = 3 * nat minus_q = (modenum .eq. 0) IF ( .not. time_reversal ) minus_q = .false. ! if minus_q=.t. set_irr will search for Sq=-q+G symmetry. ! On output minus_q=.t. if such a symmetry has been found DO iq=1, nqs xq(1:3) = x_q(1:3,iq) lgamma = lgamma_iq(iq) ! ! search for the small group of q ! CALL set_small_group_of_q(nsymq,invsymq,minus_q) ! ! calculate rtau with the new symmetry order ! CALL sgam_ph_new (at, bg, nsym, s, irt, tau, rtau, nat) ! ! and calculate the vectors G associated to the symmetry Sq = q + G ! if minus_q is true calculate also irotmq and the G associated to Sq=-g+G ! CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) ! ! Check if we can search symmetry for this q point ! search_sym = search_sym_save .AND. symmorphic_or_nzb() num_rap_mode=-1 name_rap_mode=' ' IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) CALL find_irrep() ! ! Only the modes calculated by node zero are sent to all images ! CALL mp_bcast (u, root, world_comm) CALL mp_bcast (nsymq, root, world_comm) CALL mp_bcast (npert, root, world_comm) CALL mp_bcast (nirr, root, world_comm) CALL mp_bcast (name_rap_mode, root, world_comm) CALL mp_bcast (num_rap_mode, root, world_comm) CALL ph_writefile('data_u',iq,0,ierr) ENDDO u_from_file=.TRUE. search_sym=search_sym_save DEALLOCATE (rtau) DEALLOCATE (u) DEALLOCATE (num_rap_mode) DEALLOCATE (name_rap_mode) DEALLOCATE (npert) CALL stop_clock ('init_rep') RETURN END SUBROUTINE init_representations !----------------------------------------------------------------------- subroutine initialize_grid_variables() !----------------------------------------------------------------------- ! ! This subroutine initializes the grid variables by reading the ! modes from file. It uses the routine check_if_partial_dyn to ! set the modes to compute according to start_irr, last_irr or ! modenum and ifat flags. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE modes, ONLY : u, npert, nirr, nsymq, name_rap_mode, num_rap_mode USE disp, ONLY : nqs, comp_iq USE partial, ONLY : comp_irr USE grid_irr_iq, ONLY : nsymq_iq, irr_iq, npert_irr_iq, comp_irr_iq USE ph_restart, ONLY : ph_readfile USE control_ph, ONLY : start_q, last_q, epsil, zeu USE el_phon, ONLY : elph USE io_global, ONLY : stdout USE mp_global, ONLY : mp_global_end USE environment, ONLY : environment_end implicit none INTEGER :: irr, iq ! counters INTEGER :: ierr LOGICAL :: something_to_do allocate (u ( 3 * nat, 3 * nat)) allocate (name_rap_mode( 3 * nat)) allocate (num_rap_mode( 3 * nat)) allocate (npert ( 3 * nat)) DO iq=1, nqs ! ! Read from file the modes and the representations ! CALL ph_readfile('data_u', iq, 0, ierr) IF (ierr /= 0) call errore('initialize_grid_variables',& 'problems reading u',1) nsymq_iq(iq) = nsymq irr_iq(iq) = nirr DO irr=1, nirr npert_irr_iq(irr,iq)=npert(irr) ENDDO ! ! here we deal with start_irr, last_irr, OR of modenum OR of ifat atomo ! CALL check_if_partial_dyn(u, nirr, npert, comp_irr) comp_irr_iq(:,iq)=comp_irr(:) ENDDO ! ! here deal with the start_q, last_q flags ! comp_iq=.FALSE. something_to_do=.FALSE. DO iq=1,nqs IF (iq>=start_q.AND.iq<=last_q) THEN DO irr=0,irr_iq(iq) IF (comp_irr_iq(irr,iq)) THEN comp_iq(iq)=.TRUE. something_to_do=.TRUE. ENDIF ENDDO ELSE comp_irr_iq(:,iq)=.FALSE. ENDIF ENDDO DEALLOCATE (u) DEALLOCATE (npert) DEALLOCATE (num_rap_mode) DEALLOCATE (name_rap_mode) IF (.NOT.(something_to_do.OR.epsil.OR.zeu.OR.elph)) THEN write(stdout,'(/,5x, "The code stops because there is nothing to do")') CALL clean_pw(.FALSE.) CALL close_files(.FALSE.) CALL environment_end('PHONON') CALL mp_global_end() STOP ENDIF RETURN END SUBROUTINE initialize_grid_variables PHonon/PH/zstar_eu_us.f900000644000175000017500000002235512341332530013534 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------- subroutine zstar_eu_us !----------===========----------------------------------------- ! ! Calculates the additional part of the Born effective charges ! in the case of USPP ! ! USE kinds, ONLY : DP USE mp, ONLY : mp_sum USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE cell_base, ONLY : omega USE ions_base, ONLY : nat, ntyp => nsp, ityp USE buffers, ONLY : get_buffer USE klist, ONLY : xk, wk USE gvecs, ONLY : doublegrid USE fft_base, ONLY : dfftp, dffts USE lsda_mod, ONLY : nspin, current_spin, isk, lsda USE io_files, ONLY : iunigk USE uspp, ONLY : okvan, nkb, vkb USE wvfct, ONLY : nbnd, npw, npwx, igk USE paw_variables, ONLY : okpaw USE wavefunctions_module, ONLY : evc USE uspp_param, ONLY : upf, nhm, nh USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE qpoint, ONLY : nksq, npwq USE control_ph, ONLY : nbnd_occ USE efield_mod, ONLY : zstareu0 USE eqv, ONLY : dvpsi, dpsi USE phus, ONLY : becsumort, int3, int3_paw USE modes, ONLY : u, npert, nirr USE nlcc_ph, ONLY : nlcc_any USE units_ph, ONLY : lrdwf, iucom, lrcom, lrebar, iuebar, lrdrhous, & iudrhous, iudwf, lrwfc, iuwfc USE mp_pools, ONLY : nproc_pool, npool ! implicit none integer :: ibnd, jbnd, ipol, jpol, imode0, irr, imode, nrec, mode integer :: ik, ig, ir, is, i, j, mu, ipert integer :: ih, jh, ijh integer :: iuhxc, lrhxc ! real(DP) :: weight, fact ! complex(DP), allocatable :: dbecsum(:,:,:,:), aux1 (:) COMPLEX(DP), ALLOCATABLE :: dbecsum_nc(:, :, :, :, :) ! the becsum with dpsi ! auxillary work space for fft complex(DP) , pointer :: & dvscf(:,:,:) complex(DP), allocatable :: pdsp(:,:) complex(DP), allocatable :: drhoscfh (:,:) complex(DP), allocatable :: dvkb (:,:,:) integer :: npe, irr1, imode1, na, nt #ifdef TIMINIG_ZSTAR_US call start_clock('zstar_eu_us') call start_clock('zstar_us_1') #endif ! auxiliary space for allocate (dvscf( dfftp%nnr , nspin_mag, 3)) allocate (dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, 3)) if (noncolin) allocate (dbecsum_nc( nhm, nhm, nat, nspin, 3)) allocate (aux1( dffts%nnr)) allocate (pdsp(nbnd,nbnd)) ! ! Set the initial values to zero ! pdsp = (0.d0,0.d0) dvscf = (0.d0,0.d0) dbecsum = (0.d0,0.d0) if (noncolin) dbecsum_nc=(0.d0,0.d0) ! ! first we calculate the perturbed charge density and the perturbed ! Hartree and exchange and correlation potential , which we need later ! for the calculation of the Hartree and xc part ! if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ik) if (lsda) current_spin = isk (ik) call init_us_2 (npw, igk, xk(1,ik), vkb) weight = wk (ik) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call get_buffer(dpsi, lrdwf, iudwf, nrec) if (noncolin) then call incdrhoscf_nc (dvscf(1,1,jpol),weight,ik, & dbecsum_nc(1,1,1,1,jpol), dpsi) else call incdrhoscf (dvscf(1,current_spin,jpol),weight,ik, & dbecsum(1,1,current_spin,jpol), dpsi) endif end do end do IF (noncolin) THEN call mp_sum ( dbecsum_nc, intra_bgrp_comm ) ELSE call mp_sum ( dbecsum, intra_bgrp_comm ) END IF #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_1') call start_clock('zstar_us_2') #endif if (doublegrid) then do is = 1, nspin_mag do ipol = 1, 3 call cinterpolate(dvscf(1,is,ipol),dvscf(1,is,ipol), 1) end do end do end if IF (noncolin.and.okvan) CALL set_dbecsum_nc(dbecsum_nc, dbecsum, 3) call addusddense (dvscf, dbecsum) call mp_sum ( dvscf, inter_pool_comm ) #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_2') call start_clock('zstar_us_3') #endif if (nlcc_any) call addnlcc_zstar_eu_us (dvscf) do ipol = 1, 3 ! ! Instead of recalculating the perturbed charge density, ! it can also be read from file ! NB: Then the variable fildrho must be set ! ! call davcio_drho(dvscf(1,1,ipol),lrdrho,iudrho,ipol,-1) ! call dv_of_drho (0, dvscf (1, 1, ipol), .false.) enddo call psyme (dvscf) #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_3') call start_clock('zstar_us_4') #endif ! ! Calculate the parts with the perturbed Hartree and exchange and correlation ! potenial ! imode0 = 0 allocate(drhoscfh(dfftp%nnr,nspin_mag)) do irr = 1, nirr npe = npert(irr) do imode = 1, npe mode = imode0 + imode call get_buffer(drhoscfh, lrdrhous, iudrhous, mode) do jpol = 1, 3 do is=1,nspin_mag zstareu0(jpol,mode) = zstareu0(jpol,mode) - & dot_product(dvscf(1:dfftp%nnr,is,jpol),drhoscfh(1:dfftp%nnr,is)) & * omega / DBLE(dfftp%nr1*dfftp%nr2*dfftp%nr3) end do end do end do imode0 = imode0 + npe end do deallocate (drhoscfh) #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_4') call start_clock('zstar_us_5') #endif ! ! Calculate the part with the position operator ! allocate (dvkb(npwx,nkb,3)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) read (iunigk) npw, igk npwq = npw weight = wk (ik) if (nksq.gt.1) call get_buffer (evc, lrwfc, iuwfc, ik) call init_us_2 (npw, igk, xk (1, ik), vkb) call dvkb3(ik, dvkb) imode0 = 0 do irr = 1, nirr do imode = 1, npert (irr) mode = imode+imode0 do jpol = 1, 3 dvpsi = (0.d0,0.d0) ! ! read the Commutator+add. terms ! nrec = (jpol - 1) * nksq + ik call get_buffer(dvpsi, lrebar, iuebar, nrec) ! pdsp = (0.d0,0.d0) call psidspsi (ik, u (1, mode), pdsp ) #ifdef __MPI call mp_sum( pdsp, intra_bgrp_comm ) #endif ! ! add the term of the double summation ! do ibnd = 1, nbnd_occ(ik) do jbnd = 1, nbnd_occ(ik) zstareu0(jpol,mode)=zstareu0(jpol, mode) + & weight * & dot_product(evc(1:npwx*npol,ibnd), & dvpsi(1:npwx*npol,jbnd))*pdsp(jbnd,ibnd) enddo enddo dvpsi = (0.d0,0.d0) dpsi = (0.d0,0.d0) ! ! For the last part, we read the commutator from disc, ! but this time we calculate ! dS/du P_c [H-eS]|psi> + (dK(r)/du - dS/du)r|psi> ! ! first we read P_c [H-eS]|psi> and store it in dpsi ! nrec = (jpol - 1) * nksq + ik call get_buffer(dpsi, lrcom, iucom, nrec) ! ! Apply the matrix dS/du ! call add_for_charges(ik, u(1,mode)) ! ! Add (dK(r)/du - dS/du) r | psi> ! call add_dkmds(ik, u(1,mode), jpol, dvkb) ! ! And calculate finally the scalar product ! do ibnd = 1, nbnd_occ(ik) zstareu0(jpol,mode)=zstareu0(jpol, mode) - weight * & dot_product(evc(1:npwx*npol,ibnd),dvpsi(1:npwx*npol,ibnd)) enddo enddo enddo imode0 = imode0 + npert (irr) enddo enddo deallocate (dvkb) deallocate (pdsp) deallocate (dbecsum) if (noncolin) deallocate(dbecsum_nc) deallocate (dvscf) deallocate (aux1) fact=1.0_DP #ifdef __MPI fact=1.0_DP/nproc_pool/npool #endif IF (okpaw) THEN imode0 = 0 do irr1 = 1, nirr do ipert = 1, npert (irr1) mode = imode0 + ipert do nt=1,ntyp if (upf(nt)%tpawp) then ijh=0 do ih=1,nh(nt) do jh=ih,nh(nt) ijh=ijh+1 do na=1,nat if (ityp(na)==nt) then do jpol = 1, 3 do is=1,nspin_mag zstareu0(jpol,mode)=zstareu0(jpol,mode) & -fact*int3_paw(ih,jh,jpol,na,is)* & becsumort(ijh,na,is,mode) enddo enddo endif enddo enddo enddo endif enddo enddo imode0 = imode0 + npert (irr1) enddo endif #ifdef TIMINIG_ZSTAR_US call stop_clock('zstar_us_5') call stop_clock('zstar_eu_us') #endif return end subroutine zstar_eu_us PHonon/PH/find_equiv_sites.f900000644000175000017500000000240112341332530014517 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! subroutine find_equiv_sites (nat,nsym,irt,has_equivalent, & n_diff_sites,n_equiv_atoms,equiv_atoms) ! implicit none integer :: nat, nsym, na, nb, ns, n_diff_sites, irt(48,nat), & equiv_atoms(nat,nat), n_equiv_atoms(nat), has_equivalent(nat) ! n_diff_sites = 0 do na = 1,nat has_equivalent(na) = 0 end do ! do na = 1,nat if (has_equivalent(na).eq.0) then n_diff_sites = n_diff_sites + 1 n_equiv_atoms (n_diff_sites) = 1 equiv_atoms(n_diff_sites,1) = na ! do nb = na+1,nat do ns = 1, nsym if ( irt(ns,nb) .eq. na) then has_equivalent(nb) = 1 n_equiv_atoms (n_diff_sites) = & n_equiv_atoms (n_diff_sites) + 1 equiv_atoms(n_diff_sites, & n_equiv_atoms(n_diff_sites)) = nb go to 10 end if end do 10 continue end do end if end do ! return end subroutine find_equiv_sites PHonon/PH/transform_dbecsum_so.f900000644000175000017500000000605012341332530015401 0ustar mbamba! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_dbecsum_so(dbecsum_nc,dbecsum,na,modes) !---------------------------------------------------------------------------- ! ! This routine multiply dbecsum_nc by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in dbecsum to use it in the calculation of ! the charge and magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE lsda_mod, ONLY : nspin USE uspp, ONLY : ijtoh USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : fcoef, domag ! IMPLICIT NONE COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat, nspin, modes) COMPLEX(DP) :: dbecsum( nhm*(nhm+1)/2, nat, nspin_mag, modes) INTEGER :: na, modes ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijh, np, is1, is2, ijs, mode COMPLEX(DP) :: fac LOGICAL :: same_lj np=ityp(na) DO mode=1,modes DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO lh=1,nh(np) IF (same_lj(lh,jh,np)) THEN ijs=0 DO is1=1,npol DO is2=1,npol ijs=ijs+1 fac=dbecsum_nc(kh,lh,na,ijs,mode) dbecsum(ijh,na,1,mode)=dbecsum(ijh,na,1,mode)+fac* & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) + & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) IF (domag) THEN dbecsum(ijh,na,2,mode)=dbecsum(ijh,na,2,mode)+ & fac * & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np)+& fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) dbecsum(ijh,na,3,mode)=dbecsum(ijh,na,3,mode)+ & fac*(0.d0,-1.d0)*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) dbecsum(ijh,na,4,mode)=dbecsum(ijh,na,4,mode) & + fac * & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) END IF END DO END DO END IF END DO END DO END IF END DO END DO END DO RETURN END SUBROUTINE transform_dbecsum_so PHonon/PH/transform_dbecsum_nc.f900000644000175000017500000000605412341332530015364 0ustar mbamba! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE transform_dbecsum_nc(dbecsum_nc,dbecsum,na,modes) !---------------------------------------------------------------------------- ! ! This routine multiply dbecsum_nc by the identity and the Pauli ! matrices and saves it in dbecsum to use it in the calculation of ! the charge and magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE lsda_mod, ONLY : nspin USE noncollin_module, ONLY : npol, nspin_mag USE spin_orb, ONLY : domag ! IMPLICIT NONE INTEGER :: na, modes COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat , nspin , modes) COMPLEX(DP) :: dbecsum( nhm * (nhm + 1) /2 , nat , nspin_mag, modes) ! ! ... local variables ! INTEGER :: ih, jh, ijh, np, mode np=ityp(na) DO mode=1, modes ijh=1 DO ih = 1, nh(np) dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode)+ & dbecsum_nc(ih,ih,na,1,mode)+dbecsum_nc(ih,ih,na,4,mode) IF (domag) THEN dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode)+ & dbecsum_nc(ih,ih,na,2,mode)+ & dbecsum_nc(ih,ih,na,3,mode) dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode)+ & (0.d0,-1.d0)*(dbecsum_nc(ih,ih,na,2,mode)- & dbecsum_nc(ih,ih,na,3,mode) ) dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode)+ & dbecsum_nc(ih,ih,na,1,mode)-dbecsum_nc(ih,ih,na,4,mode) END IF ijh=ijh+1 DO jh = ih+1, nh(np) dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode) + & dbecsum_nc(ih,jh,na,1,mode)+dbecsum_nc(ih,jh,na,4,mode) & +dbecsum_nc(jh,ih,na,1,mode)+dbecsum_nc(jh,ih,na,4,mode) IF (domag) THEN dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode) + & dbecsum_nc(ih,jh,na,2,mode)+ & dbecsum_nc(ih,jh,na,3,mode) & + dbecsum_nc(jh,ih,na,2,mode)+ & dbecsum_nc(jh,ih,na,3,mode) dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode) + & (0.d0,-1.d0)*(dbecsum_nc(ih,jh,na,2,mode)- & dbecsum_nc(ih,jh,na,3,mode) & + dbecsum_nc(jh,ih,na,2,mode)- & dbecsum_nc(jh,ih,na,3,mode) ) dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode) + & dbecsum_nc(ih,jh,na,1,mode)-dbecsum_nc(ih,jh,na,4,mode)+& dbecsum_nc(jh,ih,na,1,mode)-dbecsum_nc(jh,ih,na,4,mode) END IF ijh=ijh+1 END DO END DO END DO RETURN END SUBROUTINE transform_dbecsum_nc PHonon/PH/polariz.f900000644000175000017500000001050712341332530012645 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine polariz ( iw, iu ) !----------------------------------------------------------------------- ! ! calculates the frequency dependent polarizability ! USE io_global, ONLY : stdout USE io_files, ONLY : iunigk USE constants, ONLY : fpi USE cell_base, ONLY : at, bg, omega USE klist, ONLY : wk USE symme, ONLY : symmatrix, crys_to_cart USE wvfct, ONLY : npw, npwx, igk USE kinds, ONLY : DP USE control_ph, ONLY : nbnd_occ USE units_ph, ONLY : lrdwf, iudwf, lrebar, iuebar USE buffers, ONLY : get_buffer USE freq_ph, ONLY : polar, done_iu, comp_iu USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : nksq USE ph_restart, ONLY : ph_writefile USE cell_base, ONLY : omega USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum ! IMPLICIT NONE ! ! I/O variables ! REAL(kind=DP) :: iw ! INTEGER, INTENT(IN) :: iu ! ! local variables ! integer :: ibnd, ipol, jpol, nrec, ik, ierr ! counter on polarizations ! counter on records ! counter on k points real(kind=DP) :: w, weight, repsilon(3,3) complex(kind=DP), EXTERNAL :: zdotc call start_clock ('polariz') repsilon(:,:) = 0.d0 if (nksq > 1) rewind (unit = iunigk) do ik = 1, nksq if (nksq > 1) read (iunigk) npw, igk weight = wk (ik) w = fpi * weight / omega do ipol = 1, 3 nrec = (ipol - 1) * nksq + ik call get_buffer (dvpsi, lrebar, iuebar, nrec) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call get_buffer(dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ (ik) ! ! this is the real part of ! repsilon(ipol,jpol)=repsilon(ipol,jpol)-4.d0*w*REAL( & zdotc (npw, dvpsi (1, ibnd), 1, dpsi (1, ibnd), 1) ) enddo enddo enddo enddo call mp_sum ( repsilon, intra_bgrp_comm ) call mp_sum ( repsilon, inter_pool_comm ) ! ! symmetrize ! ! WRITE( stdout,'(/,10x,"Unsymmetrized in crystal axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((repsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) call crys_to_cart ( repsilon ) call symmatrix ( repsilon ) ! ! pass to cartesian axis ! ! WRITE( stdout,'(/,10x,"Symmetrized in cartesian axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((repsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 repsilon (ipol, ipol) = repsilon (ipol, ipol) + 1.d0 enddo ! ! compute the polarization ! do ipol = 1, 3 do jpol = 1, 3 if ( repsilon (ipol, jpol) .gt. 1.d-4 ) & repsilon (ipol, jpol) = (3.d0*omega/fpi) * ( repsilon (ipol, jpol) - 1.d0 ) / & ( repsilon (ipol, jpol) + 2.d0 ) enddo enddo ! ! and print the result ! WRITE( stdout, '(/,10x,"Polarizability in cartesian axis at frequency ",f5.2,/)') iw WRITE( stdout, '(10x,"(",3f18.9," )")') ((repsilon(ipol,jpol), ipol=1,3), jpol=1,3) polar(:,:,iu)=repsilon(:,:) CALL write_polariz(iu) done_iu(iu)=.TRUE. call ph_writefile('polarization',0,iu,ierr) ! call stop_clock ('polariz') return end subroutine polariz SUBROUTINE write_polariz(iu) ! ! This routine write on output the ! USE io_global, ONLY : stdout USE constants, ONLY : BOHR_RADIUS_ANGS USE freq_ph, ONLY : fiu, polar IMPLICIT NONE INTEGER, INTENT(IN) :: iu INTEGER :: ipol, jpol WRITE(stdout,'(2(/),30x," Frequency ",f10.5, "i Ry" )') fiu(iu) WRITE(stdout,'(2(/),30x," Cartesian axis " )') WRITE(stdout,'(/,5x,"Polarizability (a.u.)^3",20x,"Polarizability (A^3)")') WRITE(stdout,'(3f10.2,5x,3f14.4)') ( (polar(ipol,jpol,iu), jpol=1,3), & (polar(ipol,jpol,iu)*BOHR_RADIUS_ANGS**3, jpol=1,3), ipol=1,3) RETURN END SUBROUTINE write_polariz PHonon/PH/mix_pot.f900000644000175000017500000001525412341332530012650 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine mix_potential (ndim, vout, vin, alphamix, dr2, tr2, & iter, n_iter, file_extension, conv) !----------------------------------------------------------------------- ! ! Modified Broyden's method for potential/charge density mixing ! D.D.Johnson, PRB 38, 12807 (1988) ! On input : ! ndim dimension of arrays vout, vin ! vout output potential/rho at current iteration ! vin potential/rho at previous iteration ! alphamix mixing factor (0 < alphamix <= 1) ! tr2 threshold for selfconsistency ! iter current iteration number ! n_iter number of iterations used in the mixing ! file_extension if present save previous iterations on ! file 'prefix'.'file_extension' ! otherwise keep everything in memory ! On output: ! dr2 [(vout-vin)/ndim]^2 ! vin mixed potential ! vout vout-vin ! conv true if dr2.le.tr2 USE kinds, only : DP USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE io_files, ONLY : diropn implicit none ! ! First the dummy variables ! character (len=256) :: file_extension integer :: ndim, iter, n_iter real(DP) :: vout (ndim), vin (ndim), alphamix, dr2, tr2 logical :: conv ! ! Here the local variables ! ! max number of iterations used in mixing: n_iter must be .le. maxter integer :: maxter parameter (maxter = 8) ! integer :: iunit, iunmix, n, i, j, iwork (maxter), info, iter_used, & ipos, inext, ndimtot ! work space containing info from previous iterations: ! must be kept in memory and saved between calls if file_extension=' ' real(DP), allocatable, save :: df (:,:), dv (:,:) ! real(DP), allocatable :: vinsave (:) real(DP) :: beta (maxter, maxter), gamma, work (maxter), norm logical :: saveonfile, opnd, exst real(DP), external :: ddot, dnrm2 ! adjustable parameters as suggested in the original paper real(DP) w (maxter), w0 data w0 / 0.01d0 /, w / maxter * 1.d0 / ! ! call start_clock ('mix_pot') if (iter.lt.1) call errore ('mix_potential', 'iter is wrong', 1) if (n_iter.gt.maxter) call errore ('mix_potential', 'n_iter too big', 1) if (ndim.le.0) call errore ('mix_potential', 'ndim .le. 0', 3) ! saveonfile = file_extension.ne.' ' ! do n = 1, ndim vout (n) = vout (n) - vin (n) enddo dr2 = dnrm2 (ndim, vout, 1) **2 ndimtot = ndim ! call mp_sum (dr2, intra_bgrp_comm) call mp_sum (ndimtot, intra_bgrp_comm) ! dr2 = (sqrt (dr2) / ndimtot) **2 conv = dr2.lt.tr2 if (saveonfile) then do iunit = 99, 1, - 1 inquire (unit = iunit, opened = opnd) iunmix = iunit if (.not.opnd) goto 10 enddo call errore ('mix_potential', 'free unit not found?!?', 1) 10 continue if (conv) then ! remove temporary file (open and close it) call diropn (iunmix, file_extension, ndim, exst) close (unit=iunmix, status='delete') call stop_clock ('mix_pot') return endif call diropn (iunmix, file_extension, ndim, exst) if (iter.gt.1.and..not.exst) then call infomsg ('mix_potential', 'file not found, restarting') iter = 1 endif allocate (df( ndim , n_iter)) allocate (dv( ndim , n_iter)) else if (iter.eq.1) then allocate (df( ndim , n_iter)) allocate (dv( ndim , n_iter)) endif if (conv) then deallocate (dv) deallocate (df) call stop_clock ('mix_pot') return endif allocate (vinsave( ndim)) endif ! ! iter_used = iter-1 if iter <= n_iter ! iter_used = n_iter if iter > n_iter ! iter_used = min (iter - 1, n_iter) ! ! ipos is the position in which results from the present iteraction ! are stored. ipos=iter-1 until ipos=n_iter, then back to 1,2,... ! ipos = iter - 1 - ( (iter - 2) / n_iter) * n_iter ! if (iter.gt.1) then if (saveonfile) then call davcio (df (1, ipos), ndim, iunmix, 1, - 1) call davcio (dv (1, ipos), ndim, iunmix, 2, - 1) endif do n = 1, ndim df (n, ipos) = vout (n) - df (n, ipos) dv (n, ipos) = vin (n) - dv (n, ipos) enddo norm = (dnrm2 (ndim, df (1, ipos), 1) ) **2 call mp_sum (norm, intra_bgrp_comm) norm = sqrt (norm) call dscal (ndim, 1.d0 / norm, df (1, ipos), 1) call dscal (ndim, 1.d0 / norm, dv (1, ipos), 1) endif ! if (saveonfile) then do i = 1, iter_used if (i.ne.ipos) then call davcio (df (1, i), ndim, iunmix, 2 * i + 1, - 1) call davcio (dv (1, i), ndim, iunmix, 2 * i + 2, - 1) endif enddo call davcio (vout, ndim, iunmix, 1, 1) call davcio (vin, ndim, iunmix, 2, 1) if (iter.gt.1) then call davcio (df (1, ipos), ndim, iunmix, 2 * ipos + 1, 1) call davcio (dv (1, ipos), ndim, iunmix, 2 * ipos + 2, 1) endif else call DCOPY (ndim, vin, 1, vinsave, 1) endif ! do i = 1, iter_used do j = i + 1, iter_used beta (i, j) = w (i) * w (j) * ddot (ndim, df (1, j), 1, df (1, i), 1) call mp_sum ( beta (i, j), intra_bgrp_comm ) enddo beta (i, i) = w0**2 + w (i) **2 enddo ! call DSYTRF ('U', iter_used, beta, maxter, iwork, work, maxter, info) call errore ('broyden', 'factorization', info) call DSYTRI ('U', iter_used, beta, maxter, iwork, work, info) call errore ('broyden', 'DSYTRI', info) ! do i = 1, iter_used do j = i + 1, iter_used beta (j, i) = beta (i, j) enddo enddo ! do i = 1, iter_used work (i) = ddot (ndim, df (1, i), 1, vout, 1) enddo call mp_sum ( work(1:iter_used), intra_bgrp_comm ) ! do n = 1, ndim vin (n) = vin (n) + alphamix * vout (n) enddo ! do i = 1, iter_used gamma = 0.d0 do j = 1, iter_used gamma = gamma + beta (j, i) * w (j) * work (j) enddo ! do n = 1, ndim vin (n) = vin (n) - w (i) * gamma * (alphamix * df (n, i) + dv (n, i) ) enddo enddo ! if (saveonfile) then close (iunmix, status='keep') deallocate(dv) deallocate(df) else inext = iter - ( (iter - 1) / n_iter) * n_iter call DCOPY (ndim, vout, 1, df (1, inext), 1) call DCOPY (ndim, vinsave, 1, dv (1, inext), 1) deallocate(vinsave) endif call stop_clock ('mix_pot') return end subroutine mix_potential PHonon/PH/mode_group.f900000644000175000017500000000730512341332530013327 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine mode_group & (modenum, xq, at, bg, nat, nrot, s, irt, minus_q, rtau, sym) !----------------------------------------------------------------------- ! ! This routine selects, among the symmetry matrices of the point group ! of a crystal, the symmetry operations which leave a given mode unchanged ! For the moment it assumes that the mode modenum displaces the atom ! modenum/3 in the direction mod(modenum,3)+1 ! USE kinds, ONLY : DP USE constants, ONLY : tpi implicit none integer, intent(in) :: nat, s (3, 3, 48), irt (48, nat), nrot, modenum ! nat : the number of atoms of the system ! s : the symmetry matrices ! irt : the rotated atom ! nrot: number of symmetry operations ! modenum: which displacement pattern real(DP), intent(in) :: xq (3), rtau (3, 48, nat), bg (3, 3), at (3, 3) ! xq : the q point ! rtau: the translations of each atom ! bg : the reciprocal lattice vectors ! at : the direct lattice vectors logical, intent(in) :: minus_q ! if true Sq=>-q+G symmetry is used logical, intent(inout) :: sym (48) ! on input: .true. if symm. op. has to be tested ! on output: .true. if symm. op. does not change mode modenum ! integer :: isym, nas, ipols, na, sna, ipol, jpol ! counters real(DP) :: arg ! auxiliary complex(DP), allocatable :: u (:,:) ! the original pattern complex(DP) :: fase, sum ! the phase of the mode ! check for orthogonality complex(DP), allocatable :: work_u (:,:), work_ru (:,:) ! the working pattern ! the rotated working pattern allocate(u(3, nat), work_u(3, nat), work_ru (3, nat)) if (modenum > 3*nat .or. modenum < 1) call errore ('mode_group', & 'wrong modenum', 1) nas = (modenum - 1) / 3 + 1 ipols = mod (modenum - 1, 3) + 1 u (:,:) = (0.d0, 0.d0) u (ipols, nas) = (1.d0, 0.d0) do na = 1, nat call trnvecc (u (1, na), at, bg, - 1) enddo do isym = 1, nrot if (sym (isym) ) then do na = 1, nat do ipol = 1, 3 work_u (ipol, na) = u (ipol, na) enddo enddo work_ru (:,:) = (0.d0, 0.d0) do na = 1, nat sna = irt (isym, na) arg = 0.d0 do ipol = 1, 3 arg = arg + xq (ipol) * rtau (ipol, isym, na) enddo arg = arg * tpi if (isym.eq.nrot.and.minus_q) then fase = CMPLX(cos (arg), sin (arg) ,kind=DP) else fase = CMPLX(cos (arg), - sin (arg) ,kind=DP) endif do ipol = 1, 3 do jpol = 1, 3 work_ru (ipol, sna) = work_ru (ipol, sna) + s (jpol, ipol, & isym) * work_u (jpol, na) * fase enddo enddo enddo ! ! Transform back the rotated pattern ! do na = 1, nat call trnvecc (work_ru (1, na), at, bg, 1) call trnvecc (work_u (1, na), at, bg, 1) enddo ! ! only if the pattern remain the same up to a phase we keep ! the symmetry ! sum = (0.d0, 0.d0) do na = 1, nat do ipol = 1, 3 sum = sum + CONJG(work_u (ipol, na) ) * work_ru (ipol, na) enddo enddo sum = abs (sum) if (abs (sum - 1.d0) .gt.1.d-7) sym (isym) = .false. endif enddo deallocate ( work_ru, work_u, u) return end subroutine mode_group PHonon/PH/compute_becsum_ph.f900000644000175000017500000001125512341332530014667 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_becsum_ph !----------------------------------------------------------------------- ! ! This routine computes the becsum term which is used to compute the ! change of the charge due to the displacement of the augmentation ! term. ! It implements Eq. B16 of Ref.[1]. ! [1] PRB 64, 235118 (2001). ! ! ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : current_spin, isk, lsda USE wvfct, ONLY : nbnd, wg USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan, becsum USE uspp_param, ONLY: upf, nh USE paw_variables, ONLY : okpaw USE phus, ONLY : alphasum, alphasum_nc, becp1, becsum_nc USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : nbnd_occ, rec_code_read implicit none integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, ibnd ! counter on k points, beta functions, atoms and bands integer :: ijs, is1, is2 real(DP) :: wgg1 ! auxiliary weight IF (rec_code_read >= -20.and..not.okpaw) return if (.not.okvan) return IF (noncolin) becsum_nc = (0.d0,0.d0) becsum = 0.d0 do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 0 do ih = 1, nh (nt) ikb = ijkb0 + ih ijh = ijh + 1 do ibnd = 1, nbnd_occ (ikk) wgg1 = wg (ibnd, ikk) IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum_nc(ijh,na,is1,is2) = & becsum_nc(ijh,na,is1,is2) + wgg1* & CONJG(becp1(ik)%nc(ikb,is1,ibnd))* & becp1(ik)%nc(ikb,is2,ibnd) END DO END DO ELSE becsum(ijh,na,current_spin) = & becsum(ijh,na,current_spin) + wgg1 * & DBLE ( CONJG(becp1(ik)%k(ikb,ibnd)) * & becp1(ik)%k(ikb,ibnd) ) END IF enddo do jh = ih+1, nh (nt) jkb = ijkb0 + jh ijh = ijh + 1 do ibnd = 1, nbnd wgg1 = wg (ibnd, ikk) IF (noncolin) THEN DO is1=1,npol DO is2=1,npol becsum_nc(ijh,na,is1,is2) = & becsum_nc(ijh,na,is1,is2)+ wgg1 * & (CONJG(becp1(ik)%nc(ikb,is1,ibnd)) * & becp1(ik)%nc(jkb,is2,ibnd) ) END DO END DO ELSE becsum(ijh,na,current_spin) = & becsum(ijh,na,current_spin)+wgg1 * 2.d0 * & DBLE ( CONJG(becp1(ik)%k(ikb,ibnd)) * & becp1(ik)%k(jkb,ibnd) ) END IF enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp(na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo enddo IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_becsum_so(becsum_nc,becsum,na) ELSE CALL transform_becsum_nc(becsum_nc,becsum,na) END IF END IF END DO END IF END DO END IF ! do na=1,nat ! nt=ityp(na) ! do ijh=1,nh(nt)*(nh(nt)+1)/2 ! WRITE( stdout,'(2i5,f20.10)') na, ijh, becsum(ijh,na,1) ! enddo ! enddo ! call stop_ph(.true.) return end subroutine compute_becsum_ph PHonon/PH/compute_drhous.f900000644000175000017500000000732012341332530014224 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_drhous (drhous, dbecsum, wgg, becq, alpq) !----------------------------------------------------------------------- ! ! This routine computes the part of the change of the charge density ! which is due to the orthogonalization constraint on wavefunctions ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE wavefunctions_module, ONLY: evc USE io_files, ONLY : iunigk USE buffers, ONLY : get_buffer USE uspp, ONLY : okvan, nkb, vkb USE uspp_param, ONLY : nhm USE lsda_mod, ONLY : lsda, nspin, current_spin, isk USE klist, ONLY : xk, wk USE fft_base, ONLY: dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE wvfct, ONLY : npw, nbnd, igk USE qpoint, ONLY : nksq, igkq, npwq, ikks, ikqs USE eqv, ONLY : evq USE units_ph, ONLY : iuwfc, lrwfc USE control_ph, ONLY : lgamma USE becmod, ONLY : bec_type implicit none ! ! the dummy variables ! complex(DP) :: dbecsum (nhm * (nhm + 1) / 2, nat, nspin, 3 * nat) & , drhous (dfftp%nnr, nspin, 3 * nat) !output:the derivative of becsum ! output: add the orthogonality term type (bec_type) :: becq(nksq), & ! (nkb, nbnd) alpq (3, nksq) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k+q} real(DP) :: wgg (nbnd, nbnd, nksq) ! input: the weights integer :: ik, ikq, ikk, ig, nu_i, ibnd, ios ! counter on k points ! the point k+q ! record for wfcs at k point ! counter on spin ! counter on g vectors ! counter on modes ! counter on the bands ! integer variable for I/O control real(DP) :: weight ! the weight of the k point complex(DP), allocatable :: evcr (:,:) ! the wavefunctions in real space if (.not.okvan) return call start_clock ('com_drhous') allocate (evcr( dffts%nnr, nbnd)) ! drhous(:,:,:) = (0.d0, 0.d0) dbecsum (:,:,:,:) = (0.d0, 0.d0) if (nksq.gt.1) rewind (unit = iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk, err = 110, iostat = ios) npw, igk 110 call errore ('compute_drhous', 'reading igk', abs (ios) ) endif if (lgamma) npwq = npw ikk = ikks(ik) ikq = ikqs(ik) weight = wk (ikk) if (lsda) current_spin = isk (ikk) if (.not.lgamma.and.nksq.gt.1) then read (iunigk, err = 210, iostat = ios) npwq, igkq 210 call errore ('compute_drhous', 'reading igkq', abs (ios) ) endif ! ! For each k point we construct the beta functions ! call init_us_2 (npwq, igkq, xk (1, ikq), vkb) ! ! Read the wavefunctions at k and transform to real space ! call get_buffer (evc, lrwfc, iuwfc, ikk) evcr(:,:) = (0.d0, 0.d0) do ibnd = 1, nbnd do ig = 1, npw evcr (nls (igk (ig) ), ibnd) = evc (ig, ibnd) enddo CALL invfft ('Wave', evcr (:, ibnd), dffts) enddo ! ! Read the wavefunctions at k+q ! if (.not.lgamma.and.nksq.gt.1) call get_buffer (evq, lrwfc, iuwfc, ikq) ! ! And compute the contribution of this k point to the change of ! the charge density ! do nu_i = 1, 3 * nat call incdrhous (drhous (1, current_spin, nu_i), weight, ik, & dbecsum (1, 1, current_spin, nu_i), evcr, wgg, becq, alpq, nu_i) enddo enddo deallocate(evcr) call stop_clock ('com_drhous') return end subroutine compute_drhous PHonon/PH/symdynph_gq.f900000644000175000017500000001240012341332530013521 0ustar mbamba! ! Copyright (C) 2001-2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, & nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine receives as input an unsymmetrized dynamical ! matrix expressed on the crystal axes and imposes the symmetry ! of the small group of q. Furthermore it imposes also the symmetry ! q -> -q+G if present. ! ! USE kinds, only : DP USE constants, ONLY: tpi implicit none ! ! The dummy variables ! integer :: nat, s (3, 3, 48), irt (48, nat), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each vector ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the rotation sending q -> real(DP) :: xq (3), rtau (3, 48, nat) ! input: the q point ! input: the R associated at each t logical :: minus_q ! input: true if a symmetry q->-q+G complex(DP) :: phi (3, 3, nat, nat) ! inp/out: the matrix to symmetrize ! ! local variables ! integer :: isymq, sna, snb, irot, na, nb, ipol, jpol, lpol, kpol, & iflb (nat, nat) ! counters, indices, work space real(DP) :: arg ! the argument of the phase complex(DP) :: phip (3, 3, nat, nat), work (3, 3), fase, faseq (48) ! work space, phase factors ! ! We start by imposing hermiticity ! do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, na, nb) = 0.5d0 * (phi (ipol, jpol, na, nb) & + CONJG(phi (jpol, ipol, nb, na) ) ) phi (jpol, ipol, nb, na) = CONJG(phi (ipol, jpol, na, nb) ) enddo enddo enddo enddo ! ! If no other symmetry is present we quit here ! if ( (nsymq == 1) .and. (.not.minus_q) ) return ! ! Then we impose the symmetry q -> -q+G if present ! if (minus_q) then do na = 1, nat do nb = 1, nat do ipol = 1, 3 do jpol = 1, 3 work(:,:) = (0.d0, 0.d0) sna = irt (irotmq, na) snb = irt (irotmq, nb) arg = 0.d0 do kpol = 1, 3 arg = arg + (xq (kpol) * (rtau (kpol, irotmq, na) - & rtau (kpol, irotmq, nb) ) ) enddo arg = arg * tpi fase = CMPLX(cos (arg), sin (arg) ,kind=DP) do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irotmq) * s (jpol, lpol, irotmq) & * phi (kpol, lpol, sna, snb) * fase enddo enddo phip (ipol, jpol, na, nb) = (phi (ipol, jpol, na, nb) + & CONJG( work (ipol, jpol) ) ) * 0.5d0 enddo enddo enddo enddo phi = phip endif ! ! Here we symmetrize with respect to the small group of q ! if (nsymq == 1) return iflb (:, :) = 0 do na = 1, nat do nb = 1, nat if (iflb (na, nb) == 0) then work(:,:) = (0.d0, 0.d0) do isymq = 1, nsymq irot = isymq sna = irt (irot, na) snb = irt (irot, nb) arg = 0.d0 do ipol = 1, 3 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - & rtau (ipol, irot, nb) ) ) enddo arg = arg * tpi faseq (isymq) = CMPLX(cos (arg), sin (arg) ,kind=DP) do ipol = 1, 3 do jpol = 1, 3 do kpol = 1, 3 do lpol = 1, 3 work (ipol, jpol) = work (ipol, jpol) + & s (ipol, kpol, irot) * s (jpol, lpol, irot) & * phi (kpol, lpol, sna, snb) * faseq (isymq) enddo enddo enddo enddo enddo do isymq = 1, nsymq irot = isymq sna = irt (irot, na) snb = irt (irot, nb) do ipol = 1, 3 do jpol = 1, 3 phi (ipol, jpol, sna, snb) = (0.d0, 0.d0) do kpol = 1, 3 do lpol = 1, 3 phi (ipol, jpol, sna, snb) = phi (ipol, jpol, sna, snb) & + s (ipol, kpol, invs (irot) ) * s (jpol, lpol, invs (irot) ) & * work (kpol, lpol) * CONJG(faseq (isymq) ) enddo enddo enddo enddo iflb (sna, snb) = 1 enddo endif enddo enddo phi (:, :, :, :) = phi (:, :, :, :) / DBLE(nsymq) return end subroutine symdynph_gq_new PHonon/PH/set_asr_c.f900000644000175000017500000000210412341332530013121 0ustar mbamba! ! Copyright (C) 2003 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------------- SUBROUTINE set_asr_c(nat,nasr,dyn) !--------------------------------------------------------------------------- ! ! Impose Acoustic Sum Rule on the dynamical matrix ! We assume that (3*nat-1) columns have been calculated ! and that the missing column corresponds to atom nasr ! USE kinds, ONLY : DP IMPLICIT NONE INTEGER :: nat, nasr COMPLEX(DP) :: dyn(3*nat,3*nat) ! INTEGER :: na, nb, i,j COMPLEX(DP) :: sum IF (nasr.LE.0 .OR. nasr.GT.nat) RETURN DO j=1,3 DO i=1,3 DO nb=1,nat sum=(0.d0,0.d0) DO na=1,nat IF (na.NE.nasr) sum = sum + dyn(3*(na-1)+i,3*(nb-1)+j) END DO dyn(3*(nasr-1)+i,3*(nb-1)+j)= -sum END DO END DO END DO RETURN END SUBROUTINE set_asr_c PHonon/PH/dfile_autoname.f900000644000175000017500000002520512341332530014142 0ustar mbamba! ! Copyright (C) 2011 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- MODULE dfile_autoname !---------------------------------------------------------------------- USE kinds, ONLY : DP ! PUBLIC :: dfile_name, dfile_generate_name, dfile_get_qlist ! PRIVATE CHARACTER(len=12),PARAMETER :: dfile_directory_basename='.dfile_dir' ! CONTAINS !---------------------------------------------------------------------- FUNCTION dfile_directory_file(basename, prefix) !---------------------------------------------------------------------- IMPLICIT NONE CHARACTER(len=*),INTENT(in) :: basename CHARACTER(len=*),INTENT(in) :: prefix CHARACTER(len=512) :: dfile_directory_file dfile_directory_file = TRIM(prefix)//"."// & TRIM(basename)//dfile_directory_basename RETURN !---------------------------------------------------------------------- END FUNCTION dfile_directory_file !---------------------------------------------------------------------- ! !---------------------------------------------------------------------- FUNCTION open_dfile_directory(basename, prefix) !---------------------------------------------------------------------- IMPLICIT NONE CHARACTER(len=*),INTENT(in) :: basename CHARACTER(len=*),INTENT(in) :: prefix ! directory where to operate INTEGER :: open_dfile_directory, ios INTEGER, EXTERNAL :: find_free_unit CHARACTER(len=256) :: filename ! filename = dfile_directory_file(basename, prefix) open_dfile_directory = find_free_unit() ! OPEN(UNIT = open_dfile_directory, & ACCESS= 'sequential', & POSITION='append', & FILE = TRIM(filename), & FORM ='formatted', status='unknown', iostat=ios) ! IF(ios/=0) CALL errore('open_dfile_directory','Cannot open: '//TRIM(filename),ABS(ios)) ! RETURN !---------------------------------------------------------------------- END FUNCTION open_dfile_directory !---------------------------------------------------------------------- ! !---------------------------------------------------------------------- FUNCTION scan_dfile_directory(iunit, xq, at, found, equiv) !---------------------------------------------------------------------- IMPLICIT NONE CHARACTER(len=256) :: scan_dfile_directory ! REAL(DP),INTENT(in) :: xq(3) REAL(DP),INTENT(in) :: at(3,3) INTEGER,INTENT(in) :: iunit LOGICAL,INTENT(out) :: found LOGICAL,INTENT(in),OPTIONAL :: equiv ! if .false. only look for exactly q ! if .true. any q+G is ok (default) ! INTEGER :: ios, iq_ REAL(DP) :: xp(3), aq(3), ap(3) CHARACTER(len=256) :: xp_name REAL(DP),PARAMETER :: gam(3) = (/ 0._dp, 0._dp, 0._dp /), accept = 1.e-5_dp ! LOGICAL :: equiv_ LOGICAL,EXTERNAL :: eqvect ! found=.false. scan_dfile_directory = '' ! equiv_ = .true. IF(present(equiv)) equiv_ = equiv ! xq in crystal coordinates: aq = xq CALL cryst_to_cart (1,aq,at,-1) ! REWIND(iunit) ios=0 ! SCAN_FILE : & DO WHILE(ios==0) READ(iunit,*,iostat=ios) xp, ap, iq_, xp_name ! ap = xp ! CALL cryst_to_cart (1,ap,at,-1) ! IF (equiv_) THEN IF (eqvect(aq,ap,gam,accept) .and. ios==0) THEN found=.true. scan_dfile_directory = TRIM(ADJUSTL(xp_name)) EXIT SCAN_FILE ENDIF ELSE IF ( ALL(ABS(ap-aq) "0" ! -4 --> "-4" ! 0.25 --> "1o4" ! -1.66666666667 -> "-5/3" ! !---------------------------------------------------------------------- FUNCTION real2frac(r) RESULT (f) !---------------------------------------------------------------------- IMPLICIT NONE REAL(DP),INTENT(in) :: r CHARACTER(len=64) :: f ! INTEGER :: d, n INTEGER,PARAMETER :: max_denominator = 48000 REAL(DP),PARAMETER :: accept = 1.d-6 CHARACTER(len=64) :: nc,dc ! IF(max_denominator*accept*20>1._dp) & CALL errore('real2frac', 'incompatible parameters', 2) ! Threat zero and integers separately: IF (ABS(r) max_denominator) CALL errore('real2frac', 'not a fraction', 1) ! IF (d > max_denominator) THEN WRITE(*, '("WARNING from real2frac:",e25.15," is not a fraction, falling back to hex." )') r WRITE(f,'(Z64)') r f='0x'//TRIM(ADJUSTL(f)) RETURN ENDIF ! n = NINT(r*d) ! WRITE(nc, '(i16)') n WRITE(dc, '(i16)') d ! f = TRIM(ADJUSTL(nc))//'o'//TRIM(ADJUSTL(dc)) ! RETURN ! !---------------------------------------------------------------------- END FUNCTION real2frac !---------------------------------------------------------------------- ! !---------------------------------------------------------------------- END MODULE dfile_autoname !---------------------------------------------------------------------- PHonon/PH/dvpsi_e2.f900000644000175000017500000001620512341332530012701 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine dvpsi_e2 !----------------------------------------------------------------------- ! ! This routine shold be called before the self-consistent cycle used to ! compute the second derivative of the wavefunctions with respect to ! electric-fields. It computes that part of the potential that remains ! constant during the cycle. ! USE kinds, ONLY : DP USE cell_base, ONLY : omega USE klist, ONLY : wk USE gvecs, ONLY : doublegrid USE wvfct, ONLY : npw, npwx, nbnd, igk USE wavefunctions_module, ONLY: evc USE buffers, ONLY : get_buffer USE fft_base, ONLY : dfftp, dffts USE scf, ONLY : rho USE io_files, ONLY : iunigk USE qpoint, ONLY : npwq, nksq USE units_ph, ONLY : lrdrho, iudrho, lrdwf, iudwf, lrwfc, iuwfc USE control_ph, ONLY : nbnd_occ USE ramanm, ONLY : lrba2, iuba2, lrchf, iuchf, a1j, a2j USE mp_pools, ONLY : my_pool_id, inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY: mp_sum implicit none integer :: ik, ipa, ipb, ir, ibnd, jbnd, nrec ! counter on k-points ! counter on polarizations ! counter on points of the real-space mesh ! counter on bands ! the record number real(DP), allocatable :: raux6 (:,:), d2muxc (:) ! function on the real space smooth-mesh ! second derivative of the XC-potential real(DP) :: d2mxc, rhotot ! external function ! total charge on a point complex(DP), allocatable :: depsi (:,:,:), auxg (:,:), auxs1 (:), & auxs2 (:), aux3s (:,:), aux3 (:,:), ps (:,:,:,:) ! d |psi> / dE (E=electric field) ! chi-wavefunction ! function on the real space smooth-mesh ! function on the real space smooth-mesh ! function on the real space smooth-mesh ! function on the real space thick-mesh complex(DP), pointer :: aux6s (:,:), aux6 (:,:) ! function on the real space smooth-mesh ! function on the real space thick-mesh complex(DP) :: tmp, weight ! working space ! weight in k-point summation ! call start_clock('dvpsi_e2') ! ! First, calculates the second derivative of the charge-density ! -only the part that does not depend on the self-consistent cycle- ! allocate (raux6 (dffts%nnr,6)) allocate (depsi (npwx,nbnd,3)) allocate (aux3s (dffts%nnr,3)) allocate (ps (nbnd,nbnd,3,3)) raux6 (:,:) = 0.d0 if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk) npw, igk npwq = npw call get_buffer (evc, lrwfc, iuwfc, ik) endif weight = 2.d0 * wk(ik) / omega do ipa = 1, 3 nrec = (ipa - 1) * nksq + ik call get_buffer (depsi (1, 1, ipa), lrdwf, iudwf, nrec) enddo do ibnd = 1, nbnd_occ (ik) do ipa = 1, 3 call cft_wave (depsi (1, ibnd, ipa), aux3s (1, ipa), +1) enddo do ipa = 1, 6 do ir = 1, dffts%nnr tmp = CONJG(aux3s (ir, a1j (ipa))) * & aux3s (ir, a2j (ipa)) raux6 (ir, ipa) = raux6 (ir, ipa) + weight * DBLE (tmp) enddo enddo enddo do ipa = 1, 3 do ipb = 1, 3 CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npwq, & (1.d0,0.d0), depsi(1,1, ipa), npwx, depsi(1,1,ipb), npwx, & (0.d0,0.d0), ps(1,1,ipa,ipb), nbnd ) enddo enddo call mp_sum ( ps, intra_bgrp_comm ) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), aux3s (1,1), +1) do jbnd = 1, nbnd_occ (ik) call cft_wave (evc (1, jbnd), aux3s (1,2), +1) do ipa = 1, 6 do ir = 1, dffts%nnr tmp = aux3s (ir,1) * & ps(ibnd, jbnd, a1j (ipa), a2j (ipa)) * & CONJG(aux3s (ir,2)) raux6 (ir, ipa) = raux6 (ir, ipa) - weight * DBLE (tmp) enddo enddo enddo enddo enddo deallocate (depsi) deallocate (aux3s) deallocate (ps) ! ! Multiplies the charge with the potential ! if (doublegrid) then allocate (auxs1 (dffts%nnr)) allocate (aux6 (dfftp%nnr,6)) else allocate (aux6s (dffts%nnr,6)) aux6 => aux6s endif do ipa = 1, 6 if (doublegrid) then do ir = 1, dffts%nnr auxs1 (ir) = CMPLX(raux6 (ir, ipa), 0.d0,kind=DP) enddo call cinterpolate (aux6 (1, ipa), auxs1, +1) else do ir = 1, dffts%nnr aux6 (ir, ipa) = CMPLX(raux6 (ir, ipa), 0.d0,kind=DP) enddo endif call dv_of_drho (0, aux6(1, ipa), .false.) enddo if (doublegrid) deallocate (auxs1) deallocate (raux6) ! ! Calculates the term depending on the third derivative of the ! Exchange-correlation energy ! allocate (d2muxc (dfftp%nnr)) allocate (aux3 (dfftp%nnr,3)) do ipa = 1, 3 call davcio_drho (aux3 (1, ipa), lrdrho, iudrho, ipa, -1) enddo #ifdef __MPI if (my_pool_id .ne. 0) goto 100 #endif d2muxc (:) = 0.d0 do ir = 1, dfftp%nnr ! rhotot = rho%of_r(ir,1) + rho_core(ir) rhotot = rho%of_r(ir,1) if ( rhotot.gt. 1.d-30 ) d2muxc(ir)= d2mxc( rhotot) if ( rhotot.lt.-1.d-30 ) d2muxc(ir)=-d2mxc(-rhotot) enddo do ipa = 1, 6 do ir = 1, dfftp%nnr aux6 (ir, ipa) = aux6 (ir, ipa) + d2muxc (ir) * & aux3 (ir, a1j (ipa)) * aux3 (ir, a2j (ipa)) enddo enddo 100 continue call mp_sum ( aux6, inter_pool_comm ) call psyme2 (aux6) deallocate (d2muxc) deallocate (aux3) if (doublegrid) then allocate (aux6s (dffts%nnr,6)) do ipa = 1, 6 call cinterpolate (aux6 (1, ipa), aux6s (1, ipa), -1) enddo deallocate (aux6) endif ! ! Multiplies the obtained potential with the wavefunctions and ! writes the results on iuba2; a faster way of proceeding would ! be that of keeping the potential in memory and use it directly in ! solve_e2 ! allocate (auxg (npwx,nbnd)) allocate (auxs1 (dffts%nnr)) allocate (auxs2 (dffts%nnr)) if (nksq.gt.1) rewind (iunigk) do ik = 1, nksq if (nksq.gt.1) then read (iunigk) npw, igk npwq = npw call get_buffer(evc, lrwfc, iuwfc, ik) endif do ipa = 1, 6 nrec = (ipa - 1) * nksq + ik call davcio (auxg, lrchf, iuchf, nrec, -1) do ibnd = 1, nbnd_occ (ik) call cft_wave (evc (1, ibnd), auxs1, +1) do ir = 1, dffts%nnr auxs2 (ir) = auxs1 (ir) * aux6s (ir, ipa) enddo call cft_wave (auxg (1, ibnd), auxs2, -1) enddo nrec = (ipa - 1) * nksq + ik call davcio (auxg, lrba2, iuba2, nrec, +1) enddo enddo deallocate (auxg) deallocate (auxs1) deallocate (auxs2) deallocate (aux6s) call stop_clock('dvpsi_e2') return end subroutine dvpsi_e2 PHonon/PH/q2trans.f900000644000175000017500000015573112341332530012570 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- PROGRAM q2trans !---------------------------------------------------------------------------- ! ! q2r.x: ! reads force constant matrices C(q) produced by the phonon code ! for a grid of q-points, calculates the corresponding set of ! interatomic force constants (IFC), C(R) ! ! Input data: Namelist "input" ! fildyn : input file name (character, must be specified) ! "fildyn"0 contains information on the q-point grid ! "fildyn"1-N contain force constants C_n = C(q_n) ! for n=1,...N, where N is the number of q-points ! in the irreducible brillouin zone ! Normally this should be the same as specified ! on input to the phonon code ! In the non collinear/spin-orbit case the files ! produced by ph.x are in .xml format. In this case ! fildyn is the same as in the phonon code + the .xml ! extension. ! flfrc : output file containing the IFC in real space ! (character, must be specified) ! zasr : Indicates type of Acoustic Sum Rules used for the Born ! effective charges (character): ! - 'no': no Acoustic Sum Rules imposed (default) ! - 'simple': previous implementation of the asr used ! (3 translational asr imposed by correction of ! the diagonal elements of the force-constants matrix) ! - 'crystal': 3 translational asr imposed by optimized ! correction of the IFC (projection). ! - 'one-dim': 3 translational asr + 1 rotational asr ! imposed by optimized correction of the IFC (the ! rotation axis is the direction of periodicity; it ! will work only if this axis considered is one of ! the cartesian axis). ! - 'zero-dim': 3 translational asr + 3 rotational asr ! imposed by optimized correction of the IFC. ! Note that in certain cases, not all the rotational asr ! can be applied (e.g. if there are only 2 atoms in a ! molecule or if all the atoms are aligned, etc.). ! In these cases the supplementary asr are cancelled ! during the orthonormalization procedure (see below). ! ! If a file "fildyn"0 is not found, the code will ignore variable "fildyn" ! and will try to read from the following cards the missing information ! on the q-point grid and file names: ! nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid ! nfile : number of files containing C(q_n), n=1,nfile ! followed by nfile cards: ! filin : name of file containing C(q_n) ! The name and order of files is not important as long as q=0 is the first ! USE iotk_module USE kinds, ONLY : DP USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE mp_global, ONLY : mp_startup, mp_global_end USE dynamicalq, ONLY : phiq, tau, ityp, zeu USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode_id, ionode, stdout USE io_dyn_mat, ONLY : read_dyn_mat_param, read_dyn_mat_header, & read_dyn_mat, read_dyn_mat_tail, & write_dyn_mat_header, write_ifc USE environment, ONLY : environment_start, environment_end use constants, only: pi, fpi, e2 ! IMPLICIT NONE ! INTEGER, PARAMETER :: ntypx = 10 REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nr1, nr2, nr3, nr(3) ! dimensions of the FFT grid formed by the q-point grid ! CHARACTER(len=20) :: crystal CHARACTER(len=256) :: fildyn, filin, filj, filf, flfrc CHARACTER(len=3) :: atm(ntypx) CHARACTER(LEN=6), EXTERNAL :: int_to_char ! LOGICAL :: lq, lrigid, lrigid1, lnogridinfo, xmldyn, ltrans CHARACTER (LEN=10) :: zasr, iasr INTEGER :: m1, m2, m3, m(3), l1, l2, l3, j1, j2, na1, na2, ipol, nn INTEGER :: nat, nq, ntyp, iq, icar, nfile, ifile, nqs, nq_log INTEGER :: na, nt, n1, n2, n3, nrx ! INTEGER :: gid, ibrav, ierr, nspin_mag, ios, idir ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: phid(:,:,:,:,:) REAL(DP), ALLOCATABLE :: ifc3(:,:,:,:,:,:,:), ifc(:,:,:,:,:), ifc0(:,:,:,:), frc(:,:,:,:,:,:,:), kfc(:,:,:), k00(:,:), k01(:,:) REAL(DP), ALLOCATABLE :: m_loc(:,:) ! REAL(DP) :: celldm(6), at(3,3), bg(3,3) REAL(DP) :: q(3,48), omega, xq, amass(ntypx), resi, sum1, sum2 REAL(DP) :: epsil(3,3), d1(3), dd1, d2(3), dd2 REAL(DP) :: amconv = 1.66042d-24/9.1095d-28*0.5d0 !12.0107 ! logical :: la2F, onedim LOGICAL, EXTERNAL :: has_xml INTEGER :: dimwan INTEGER :: nkpts INTEGER :: nrtot CHARACTER(256) :: fileout INTEGER :: i, j, ik, ir, nsize LOGICAL :: have_overlap, htype, noNA REAL :: fermi_energy INTEGER, ALLOCATABLE :: nk(:), ivr(:,:) REAL, ALLOCATABLE :: wr(:) COMPLEX, ALLOCATABLE :: rham(:,:,:), ovp(:,:,:) REAL, ALLOCATABLE :: r_rham(:,:,:), r_ovp(:,:,:) CHARACTER(600) :: attr, card INTEGER, PARAMETER :: & stdin = 5 ! NAMELIST / input / fildyn, flfrc, zasr, la2F, onedim, noNA, idir, fileout ! CALL mp_startup() CALL environment_start('Q2R') ! IF (ionode) CALL input_from_file ( ) ! fildyn = ' ' flfrc = ' ' zasr = 'no' ltrans = .true. onedim=.false. noNA=.true. idir=1 ! la2F=.false. ! ! IF (ionode) READ ( 5, input, IOSTAT =ios ) CALL mp_bcast(ios, ionode_id, world_comm) CALL errore('q2r','error reading input namelist', abs(ios)) CALL mp_bcast(fildyn, ionode_id, world_comm) CALL mp_bcast(flfrc, ionode_id, world_comm) CALL mp_bcast(zasr, ionode_id, world_comm) CALL mp_bcast(la2f, ionode_id, world_comm) ! ! check input ! IF (flfrc == ' ') CALL errore ('q2r',' bad flfrc',1) ! xmldyn=has_xml(fildyn) IF (ionode) THEN OPEN (unit=1, file=TRIM(fildyn)//'0', status='old', form='formatted', & iostat=ierr) lnogridinfo = ( ierr /= 0 ) IF (lnogridinfo) THEN WRITE (stdout,*) WRITE (stdout,*) ' file ',TRIM(fildyn)//'0', ' not found' WRITE (stdout,*) ' reading grid info from input' READ (5, *) nr1, nr2, nr3 READ (5, *) nfile ELSE WRITE (stdout,'(/,4x," reading grid info from file ",a)') & TRIM(fildyn)//'0' READ (1, *) nr1, nr2, nr3 READ (1, *) nfile CLOSE (unit=1, status='keep') END IF ENDIF CALL mp_bcast(nr1, ionode_id, world_comm) CALL mp_bcast(nr2, ionode_id, world_comm) CALL mp_bcast(nr3, ionode_id, world_comm) CALL mp_bcast(nfile, ionode_id, world_comm) CALL mp_bcast(lnogridinfo, ionode_id, world_comm) ! IF (nr1 < 1 .OR. nr1 > 1024) CALL errore ('q2r',' nr1 wrong or missing',1) IF (nr2 < 1 .OR. nr2 > 1024) CALL errore ('q2r',' nr2 wrong or missing',1) IF (nr3 < 1 .OR. nr2 > 1024) CALL errore ('q2r',' nr3 wrong or missing',1) IF (nfile < 1 .OR. nfile > 1024) & CALL errore ('q2r','too few or too many file',MAX(1,nfile)) ! ! copy nrX -> nr(X) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 ! ! D matrix (analytical part) ! ntyp = ntypx ! avoids spurious out-of-bound errors ! ALLOCATE ( nc(nr1,nr2,nr3) ) nc = 0 ! ! Force constants in reciprocal space read from file ! DO ifile=1,nfile IF (lnogridinfo) THEN IF (ionode) READ(5,'(a)') filin call mp_bcast(filin, ionode_id, world_comm) ELSE filin = TRIM(fildyn) // TRIM( int_to_char( ifile ) ) END IF WRITE (stdout,*) ' reading force constants from file ',TRIM(filin) IF (xmldyn) THEN CALL read_dyn_mat_param(filin,ntyp,nat) IF (ifile==1) THEN ALLOCATE (m_loc(3,nat)) ALLOCATE (tau(3,nat)) ALLOCATE (ityp(nat)) ALLOCATE (zeu(3,3,nat)) ENDIF IF (ifile==1) THEN CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, & m_loc, nqs, lrigid, epsil, zeu ) ELSE CALL read_dyn_mat_header(ntyp, nat, ibrav, nspin_mag, & celldm, at, bg, omega, atm, amass, tau, ityp, m_loc, nqs) ENDIF ALLOCATE (phiq(3,3,nat,nat,nqs) ) DO iq=1,nqs CALL read_dyn_mat(nat,iq,q(:,iq),phiq(:,:,:,:,iq)) ENDDO CALL read_dyn_mat_tail(nat) ELSE IF (ionode) & OPEN (unit=1, file=filin,status='old',form='formatted',iostat=ierr) CALL mp_bcast(ierr, ionode_id, world_comm) IF (ierr /= 0) CALL errore('q2r','file '//TRIM(filin)//' missing!',1) CALL read_dyn_from_file (nqs, q, epsil, lrigid, & ntyp, nat, ibrav, celldm, at, atm, amass) IF (ionode) CLOSE(unit=1) ENDIF IF (ifile == 1) THEN ! it must be allocated here because nat is read from file ALLOCATE (phid(nr1*nr2*nr3,3,3,nat,nat) ) ! lrigid1=lrigid CALL latgen(ibrav,celldm,at(1,1),at(1,2),at(1,3),omega) at = at / celldm(1) ! bring at in units of alat CALL volume(celldm(1),at(1,1),at(1,2),at(1,3),omega) CALL recips(at(1,1),at(1,2),at(1,3),bg(1,1),bg(1,2),bg(1,3)) IF (lrigid .AND. (zasr.NE.'no')) THEN CALL set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) END IF END IF IF (lrigid.AND..NOT.lrigid1) CALL errore('q2r', & & 'file with dyn.mat. at q=0 should be first of the list',ifile) ! WRITE (stdout,*) ' nqs= ',nqs DO nq = 1,nqs WRITE(stdout,'(a,3f12.8)') ' q= ',(q(i,nq),i=1,3) lq = .TRUE. DO ipol=1,3 xq = 0.0d0 DO icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) END DO lq = lq .AND. (ABS(NINT(xq) - xq) .LT. eps) iq = NINT(xq) ! m(ipol)= MOD(iq,nr(ipol)) + 1 IF (m(ipol) .LT. 1) m(ipol) = m(ipol) + nr(ipol) END DO IF (.NOT.lq) CALL errore('init','q not allowed',1) IF(nc(m(1),m(2),m(3)).EQ.0) THEN nc(m(1),m(2),m(3))=1 IF (lrigid .and. .not.noNA) THEN CALL rgd_blk (nr1,nr2,nr3,nat,phiq(1,1,1,1,nq),q(1,nq), & tau,epsil,zeu,bg,omega,-1.d0) END IF CALL trasl ( phid, phiq, nq, nr1,nr2,nr3, nat, m(1),m(2),m(3)) ELSE WRITE (stdout,'(3i4)') (m(i),i=1,3) CALL errore('init',' nc already filled: wrong q grid or wrong nr',1) END IF END DO IF (xmldyn) DEALLOCATE(phiq) END DO ! ! Check grid dimension ! nq_log = SUM (nc) IF (nq_log == nr1*nr2*nr3) THEN WRITE (stdout,'(/5x,a,i4)') ' q-space grid ok, #points = ',nq_log ELSE CALL errore('init',' missing q-point(s)!',1) END IF ! ! dyn.mat. FFT (use serial version) ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat CALL cfft3d ( phid (:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) phid(:,j1,j2,na1,na2) = & phid(:,j1,j2,na1,na2) / DBLE(nr1*nr2*nr3) END DO END DO END DO END DO ! ! Define IFCs for transport calculation (MBN, April 2009) ! ALLOCATE (ifc3(3,3,nat,nat,nr1,nr2,nr3) ) ALLOCATE (frc(nr1,nr2,nr3,3,3,nat,nat) ) allo_dir: SELECT CASE (idir) CASE(1) ALLOCATE (ifc(3,3,nat,nat,nr1) ) ALLOCATE (kfc(3*nat,3*nat,nr1/2+1) ) ALLOCATE (k00(3*nat*(nr1/2+1),3*nat*(nr1/2+1) ), & k01(3*nat*(nr1/2+1),3*nat*(nr1/2+1) ) ) CASE(2) ALLOCATE (ifc(3,3,nat,nat,nr2) ) ALLOCATE (kfc(3*nat,3*nat,nr2/2+1) ) ALLOCATE (k00(3*nat*(nr2/2+1),3*nat*(nr2/2+1) ), & k01(3*nat*(nr2/2+1),3*nat*(nr2/2+1) ) ) CASE(3) ALLOCATE (ifc(3,3,nat,nat,nr3) ) ALLOCATE (kfc(3*nat,3*nat,nr3/2+1) ) ALLOCATE (k00(3*nat*(nr3/2+1),3*nat*(nr3/2+1) ), & k01(3*nat*(nr3/2+1),3*nat*(nr3/2+1) ) ) END SELECT allo_dir ALLOCATE (ifc0(3,3,nat,nat) ) ifc(:,:,:,:,:)=0.0 ifc0(:,:,:,:)=0.0 frc(:,:,:,:,:,:,:)=0.0 ifc3(:,:,:,:,:,:,:)=0.0 DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat WRITE (2,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 WRITE (2,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(phid(nn,j1,j2,na1,na2)) ! Define IFCs for transport calculation (MBN, April 2009) frc(m1,m2,m3,j1,j2,na1,na2)=DBLE(phid(nn,j1,j2,na1,na2)) END DO END DO END DO END DO END DO END DO END DO DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 ifc3(j1,j2,na1,na2,m1,m2,m3)=frc(m1,m2,m3,j1,j2,na1,na2) END DO END DO END DO END DO END DO END DO END DO ! Add the non-analytical contributions in polar crystals (homogeneous materials for now) ! equation (67) in Gonze and Lee, PRB 55, 10355 (1997) IF(ntyp /= 1 .and. .not.noNA) THEN DO n1=-2*nr1,2*nr1 DO n2=-2*nr2,2*nr2 DO n3=-2*nr3,2*nr3 m1 = MOD(n1+1,nr1) IF(m1.LE.0) m1=m1+nr1 m2 = MOD(n2+1,nr2) IF(m2.LE.0) m2=m2+nr2 m3 = MOD(n3+1,nr3) IF(m3.LE.0) m3=m3+nr3 DO na1=1,nat DO na2=1,nat d1(:)=(n1*at(:,1)+n2*at(:,2)+n3*at(:,3) - tau(:,na1) + tau(:,na2))*celldm(1) dd1 = DSQRT(d1(1)**2+d1(2)**2+d1(3)**2) IF(dd1.ne.0.0) THEN DO j1=1,3 DO j2=1,3 ifc3(j1,j2,na1,na2,m1,m2,m3) = ifc3(j1,j2,na1,na2,m1,m2,m3) - & 3.0*e2*(zeu(1,1,na1)*zeu(1,1,na2)/epsil(1,1))*d1(j1)*d1(j2)/dd1**5 IF(j1.eq.j2) ifc3(j1,j2,na1,na2,m1,m2,m3) = ifc3(j1,j2,na1,na2,m1,m2,m3) + & e2*(zeu(1,1,na1)*zeu(1,1,na2)/epsil(1,1))/dd1**3 END DO END DO END IF END DO END DO END DO END DO END DO END IF DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 frc(m1,m2,m3,j1,j2,na1,na2)=ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO iasr=zasr IF (zasr.NE.'no') call set_asr (iasr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 ifc3(j1,j2,na1,na2,m1,m2,m3)=frc(m1,m2,m3,j1,j2,na1,na2) END DO END DO END DO END DO END DO END DO END DO ! Construct the IFC matrix with the correct symmetry for transport calculations direction: SELECT CASE (idir) CASE(1) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m1=1,nr1 DO m2=1,nr2 DO m3=1,nr3 ! for transport in one-dim systems IF(onedim) THEN IF(m2.eq.1.and.m3.eq.1) ifc(j1,j2,na1,na2,m1)=ifc3(j1,j2,na1,na2,m1,m2,m3) ENDIF ! for transport in 3-dim systems: sum on the plane perpendicular to the transport direction ifc(j1,j2,na1,na2,m1)=ifc(j1,j2,na1,na2,m1)+ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO nrx=nr1 CASE(2) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m2=1,nr2 DO m1=1,nr1 DO m3=1,nr3 ! for transport in one-dim systems IF(onedim) THEN IF(m1.eq.1.and.m3.eq.1) ifc(j1,j2,na1,na2,m2)=ifc3(j1,j2,na1,na2,m1,m2,m3) ENDIF ! for transport in 3-dim systems: sum on the plane perpendicular to the transport direction ifc(j1,j2,na1,na2,m2)=ifc(j1,j2,na1,na2,m2)+ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO nrx=nr2 CASE(3) DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 ! for transport in one-dim systems IF(onedim) THEN IF(m1.eq.1.and.m2.eq.1) ifc(j1,j2,na1,na2,m3)=ifc3(j1,j2,na1,na2,m1,m2,m3) ENDIF ! for transport in 3-dim systems: sum on the plane perpendicular to the transport direction ifc(j1,j2,na1,na2,m3)=ifc(j1,j2,na1,na2,m3)+ifc3(j1,j2,na1,na2,m1,m2,m3) END DO END DO END DO END DO END DO END DO END DO nrx=nr3 END SELECT direction ! Correction for finite IFC in the center of the real space mesh IF(nrx > 1) THEN DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat ifc0(j1,j2,na1,na2)= ifc(j1,j2,na1,na2,nrx/2+1) END DO END DO END DO END DO DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat DO m1=1,nrx ifc(j1,j2,na1,na2,m1)= ifc(j1,j2,na1,na2,m1)-ifc0(j1,j2,na1,na2) END DO END DO END DO END DO END DO ENDIF ! Impose the acoustic sum rule for the shifted IFC: the interatomic force of the atom on itself should be ! equal to minus the sum of all interatomic forces generated by all others atoms (action-reaction law!) ! eq. (82) in Gonze and Lee, PRB 55, 10355 (1997) DO j1=1,3 DO j2=1,3 DO na1=1,nat sum1=0.0 DO na2=1,nat IF(na1.ne.na2) sum1=sum1+ifc(j1,j2,na1,na2,1) END DO sum2=0.0 DO na2=1,nat DO m1=2,nrx sum2=sum2+ifc(j1,j2,na1,na2,m1) END DO END DO END DO END DO END DO ! Check the range of the IFC in the slab DO j1=1,3 DO j2=1,3 DO na1=1,nat DO m1=1,nrx WRITE(*,'(4I3,1x,1F12.6)') na1, j1, j2, m1, ifc(j1,j2,1,na1,m1) ENDDO ENDDO ENDDO ENDDO ! Write the IFC for heat transport. Assumes transport along x. DO m1=1,nrx/2+1 DO na1=1,nat DO na2=1,nat DO j1=1,3 DO j2=1,3 kfc(3*(na1-1)+j1,3*(na2-1)+j2,m1) = ifc(j1,j2,na1,na2,m1) END DO END DO END DO END DO END DO ! define k00 DO i=1,3*nat*(nrx/2+1) DO j=1,3*nat*(nrx/2+1) k00(i,j)=0.0d0 END DO END DO DO m1=1,nrx/2+1 DO m2=m1,nrx/2+1 DO j1=1,3*nat DO j2=1,3*nat k00(3*nat*(m1-1)+j1,3*nat*(m2-1)+j2 ) = & amconv/SQRT(amass(ityp((j1-1)/3+1))*amass(ityp((j2-1)/3+1)))*kfc(j1,j2,m2-m1+1) END DO END DO END DO END DO DO i=1,3*nat*(nrx/2+1) DO j=1,i-1 k00(i,j)=k00(j,i) END DO END DO ! define k01 DO i=1,3*nat*(nrx/2+1) DO j=1,3*nat*(nrx/2+1) k01(i,j)=0.0d0 END DO END DO DO m1=1,nrx/2+1 DO m2=1,m1-1 DO j1=1,3*nat DO j2=1,3*nat k01(3*nat*(m1-1)+j1,3*nat*(m2-1)+j2 ) = & amconv/SQRT(amass(ityp((j1-1)/3+1))*amass(ityp((j2-1)/3+1)))*kfc(j1,j2,m2+(nrx/2+1)-m1+1) END DO END DO END DO END DO ! ! write to file ! nrtot=2 dimwan=3*nat*(nrx/2+1) nkpts=1 ALLOCATE (nk(3)) nk(:) = 1 nr(:) = 0 ALLOCATE( wr(nkpts) ) wr(:) = 1 ALLOCATE( ivr(3,nrtot) ) ALLOCATE( rham(dimwan,dimwan,nrtot) ) ALLOCATE( ovp(dimwan,dimwan,nrtot) ) rham(:,:,1)=cmplx(K00(:,:),0.0) rham(:,:,2)=cmplx(K01(:,:),0.0) vectors: SELECT CASE (idir) CASE(1) nr(1)=2 nr(2)=1 nr(3)=1 ivr(1,1)=0 ivr(2,1)=0 ivr(3,1)=0 ivr(1,2)=1 ivr(2,2)=0 ivr(3,2)=0 CASE(2) nr(1)=1 nr(2)=2 nr(3)=1 ivr(1,1)=0 ivr(2,1)=0 ivr(3,1)=0 ivr(1,2)=0 ivr(2,2)=1 ivr(3,2)=0 CASE(3) nr(1)=1 nr(2)=1 nr(3)=2 ivr(1,1)=0 ivr(2,1)=0 ivr(3,1)=0 ivr(1,2)=0 ivr(2,2)=0 ivr(3,2)=1 END SELECT vectors fermi_energy=0.0 have_overlap = .false. CALL iotk_open_write( stdout, FILE=TRIM(fileout)) CALL iotk_write_begin(stdout,"HAMILTONIAN") CALL iotk_write_attr( attr, "dimwann", dimwan, FIRST=.TRUE. ) CALL iotk_write_attr( attr, "nkpts", nkpts ) CALL iotk_write_attr( attr, "nk", nk ) CALL iotk_write_attr( attr, "nrtot", nrtot ) CALL iotk_write_attr( attr, "nr", nr ) CALL iotk_write_attr( attr, "have_overlap", have_overlap ) CALL iotk_write_attr( attr, "fermi_energy", fermi_energy ) CALL iotk_write_empty( stdout, "DATA", ATTR=attr) nsize=3*2 CALL iotk_write_attr( attr, "type", "integer", FIRST=.TRUE. ) CALL iotk_write_attr( attr, "size", nsize ) CALL iotk_write_attr( attr, "columns", 3 ) CALL iotk_write_attr( attr, "units", "crystal" ) CALL iotk_write_dat( stdout, "IVR", ivr, COLUMNS=3, ATTR=attr ) CALL iotk_write_attr( attr, "type", "real", FIRST=.TRUE. ) CALL iotk_write_attr( attr, "size", nkpts ) CALL iotk_write_dat( stdout, "WR", wr, ATTR=attr ) CALL iotk_write_begin(stdout,"RHAM") DO ir = 1, nrtot CALL iotk_write_dat(stdout,"VR"//TRIM(iotk_index(ir)), rham(:,:,ir)) ENDDO CALL iotk_write_end(stdout,"RHAM") CALL iotk_write_end(stdout,"HAMILTONIAN") CALL iotk_close_write( stdout ) resi = SUM ( ABS (AIMAG ( phid ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',e12.7)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ! DEALLOCATE(phid, zeu, nc) IF (.NOT.xmldyn) DEALLOCATE(phiq) ! IF(la2F) CALL gammaq2r ( nfile, nat, nr1, nr2, nr3, at ) ! DEALLOCATE (tau, ityp) ! ! CALL environment_end('Q2R') CALL mp_global_end() ! END PROGRAM q2trans ! !---------------------------------------------------------------------------- SUBROUTINE gammaq2r( nqtot, nat, nr1, nr2, nr3, at ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP USE fft_scalar, ONLY : cfft3d USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm ! IMPLICIT NONE INTEGER, INTENT(IN) :: nqtot, nat, nr1, nr2, nr3 REAL(DP), INTENT(IN) :: at(3,3) ! INTEGER, ALLOCATABLE :: nc(:,:,:) COMPLEX(DP), ALLOCATABLE :: gaminp(:,:,:,:,:), gamout(:,:,:,:,:) ! REAL(DP), PARAMETER :: eps=1.D-5, eps12=1.d-12 INTEGER :: nsig = 10, isig, filea2F, nstar, count_q, nq, nq_log, iq, & icar, ipol, m1,m2,m3, m(3), nr(3), j1,j2, na1, na2, nn LOGICAL :: lq REAL(DP) :: deg, ef, dosscf REAL(DP) :: q(3,48), xq, resi character(len=14) :: name ! ALLOCATE (gaminp(3,3,nat,nat,48), gamout(nr1*nr2*nr3,3,3,nat,nat) ) ALLOCATE ( nc (nr1,nr2,nr3) ) write (stdout,*) write (stdout,*) ' Preparing gamma for a2F ' write (stdout,*) ! nr(1) = nr1 nr(2) = nr2 nr(3) = nr3 ! DO isig=1, nsig filea2F = 50 + isig write(name,"(A7,I2)") 'a2Fq2r.',filea2F IF (ionode) open(filea2F, file=name, STATUS = 'old', FORM = 'formatted') nc = 0 ! ! to pass to matdyn, for each isig, we read: degauss, Fermi energy and DOS ! DO count_q=1,nqtot ! IF (ionode) THEN READ(filea2F,*) deg, ef, dosscf READ(filea2F,*) nstar ENDIF CALL mp_bcast(deg, ionode_id, world_comm) CALL mp_bcast(ef, ionode_id, world_comm) CALL mp_bcast(dosscf, ionode_id, world_comm) CALL mp_bcast(nstar, ionode_id, world_comm) ! CALL read_gamma ( nstar, nat, filea2F, q, gaminp ) ! do nq = 1,nstar lq = .true. do ipol=1,3 xq = 0.0d0 do icar=1,3 xq = xq + at(icar,ipol) * q(icar,nq) * nr(ipol) end do lq = lq .AND. (ABS(NINT(xq) - xq) < eps) iq = NINT(xq) ! m(ipol)= mod(iq,nr(ipol)) + 1 if (m(ipol) < 1) m(ipol) = m(ipol) + nr(ipol) end do !ipol IF (.NOT.lq) CALL errore('init','q not allowed',1) ! if(nc(m(1),m(2),m(3)) == 0) then nc(m(1),m(2),m(3)) = 1 CALL TRASL( gamout, gaminp, nq, nr1, nr2, nr3, nat, m(1), m(2), m(3) ) else call errore('init',' nc already filled: wrong q grid or wrong nr',1) end if enddo ! stars for given q-point ENDDO ! q-points ! nq_log = SUM (nc) if (nq_log == nr1*nr2*nr3) then write (stdout,*) write (stdout,'(" Broadening = ",F10.3)') deg write (stdout,'(5x,a,i4)') ' q-space grid ok, #points = ',nq_log else call errore('init',' missing q-point(s)!',1) end if do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat call cfft3d ( gamout(:,j1,j2,na1,na2), & nr1,nr2,nr3, nr1,nr2,nr3, 1 ) end do end do end do end do gamout = gamout / DBLE (nr1*nr2*nr3) ! IF (ionode) close(filea2F) ! filea2F = 60 + isig write(name,"(A10,I2)") 'a2Fmatdyn.',filea2F IF (ionode) THEN open(filea2F, file=name, STATUS = 'unknown') ! WRITE(filea2F,*) deg, ef, dosscf write(filea2F,'(3i4)') nr1, nr2, nr3 do j1=1,3 do j2=1,3 do na1=1,nat do na2=1,nat write(filea2F,'(4i4)') j1,j2,na1,na2 nn=0 DO m3=1,nr3 DO m2=1,nr2 DO m1=1,nr1 nn=nn+1 write(filea2F,'(3i4,2x,1pe18.11)') & m1,m2,m3, DBLE(gamout(nn,j1,j2,na1,na2)) END DO END DO END DO end do ! na2 end do ! na1 end do ! j2 end do ! j1 close(filea2F) ENDIF ! ionode resi = SUM ( ABS ( AIMAG( gamout ) ) ) IF (resi > eps12) THEN WRITE (stdout,"(/5x,' fft-check warning: sum of imaginary terms = ',e12.7)") resi ELSE WRITE (stdout,"(/5x,' fft-check success (sum of imaginary terms < 10^-12)')") END IF ENDDO ! DEALLOCATE (gaminp, gamout ) ! END SUBROUTINE gammaq2r ! !----------------------------------------------------------------------- subroutine read_gamma (nqs, nat, ifn, xq, gaminp) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : ionode, ionode_id, stdout USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm implicit none ! ! I/O variables integer, intent(in) :: nqs, nat, ifn real(DP), intent(out) :: xq(3,48) complex(DP), intent(out) :: gaminp(3,3,nat,nat,48) ! logical :: lrigid integer :: i, j, na, nb, nt, iq real(DP) :: phir(3),phii(3) CHARACTER(LEN=75) :: line ! ! Do iq=1,nqs IF (ionode) THEN READ(ifn,*) READ(ifn,*) READ(ifn,*) READ(ifn,'(11X,3F14.9)') (xq(i,iq),i=1,3) ! write(*,*) 'xq ',iq,(xq(i,iq),i=1,3) READ(ifn,*) END IF CALL mp_bcast(xq(:,iq), ionode_id, world_comm) do na=1,nat do nb=1,nat IF (ionode) read(ifn,*) i,j CALL mp_bcast(i, ionode_id, world_comm) CALL mp_bcast(j, ionode_id, world_comm) if (i.ne.na) call errore('read_gamma','wrong na read',na) if (j.ne.nb) call errore('read_gamma','wrong nb read',nb) do i=1,3 IF (ionode) read (ifn,*) (phir(j),phii(j),j=1,3) CALL mp_bcast(phir, ionode_id, world_comm) CALL mp_bcast(phii, ionode_id, world_comm) do j = 1,3 gaminp(i,j,na,nb,iq) = CMPLX(phir(j),phii(j),kind=DP) end do ! write(*,*) 'gaminp ',(gaminp(i,j,na,nb,iq),j=1,3) end do end do end do ! ENDDO RETURN ! end subroutine read_gamma ! !---------------------------------------------------------------------------- SUBROUTINE trasl( phid, phiq, nq, nr1, nr2, nr3, nat, m1, m2, m3 ) !---------------------------------------------------------------------------- ! USE kinds, ONLY : DP ! IMPLICIT NONE INTEGER, intent(in) :: nr1, nr2, nr3, m1, m2, m3, nat, nq COMPLEX(DP), intent(in) :: phiq(3,3,nat,nat,48) COMPLEX(DP), intent(out) :: phid(nr1,nr2,nr3,3,3,nat,nat) ! INTEGER :: j1,j2, na1, na2 ! DO j1=1,3 DO j2=1,3 DO na1=1,nat DO na2=1,nat phid(m1,m2,m3,j1,j2,na1,na2) = & 0.5d0 * ( phiq(j1,j2,na1,na2,nq) + & CONJG(phiq(j2,j1,na2,na1,nq))) END DO END DO END DO END DO ! RETURN END SUBROUTINE trasl !---------------------------------------------------------------------- subroutine set_zasr ( zasr, nr1,nr2,nr3, nat, ibrav, tau, zeu) !----------------------------------------------------------------------- ! ! Impose ASR - refined version by Nicolas Mounet ! USE kinds, ONLY : DP USE io_global, ONLY : stdout implicit none character(len=10) :: zasr integer ibrav,nr1,nr2,nr3,nr,m,p,k,l,q,r integer n,i,j,n1,n2,n3,na,nb,nat,axis,i1,j1,na1 ! real(DP) sum, zeu(3,3,nat) real(DP) tau(3,nat), zeu_new(3,3,nat) ! real(DP) zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer zeu_less(6*3),nzeu_less,izeu_less ! indices of vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) zeu_w(3,3,nat), zeu_x(3,3,nat),scal,norm2 ! temporary vectors and parameters ! Initialization. ! n is the number of sum rules to be considered (if zasr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' ! and (Oz) if axis='3') ! if((zasr.ne.'simple').and.(zasr.ne.'crystal').and.(zasr.ne.'one-dim') & .and.(zasr.ne.'zero-dim')) then call errore('q2r','invalid Acoustic Sum Rulei for Z*:' // zasr, 1) endif if(zasr.eq.'crystal') n=3 if(zasr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('q2r','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'zasr: rotational axis may be wrong' endif write(stdout,'("zasr rotation axis in 1D system= ",I4)') axis n=4 endif if(zasr.eq.'zero-dim') n=6 ! Acoustic Sum Rule on effective charges ! if(zasr.eq.'simple') then do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do else ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: " , F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo endif ! ! return end subroutine set_zasr ! !---------------------------------------------------------------------- SUBROUTINE set_asr (asr, nr1, nr2, nr3, frc, zeu, nat, ibrav, tau) !----------------------------------------------------------------------- ! USE kinds, ONLY : DP USE io_global, ONLY : stdout ! IMPLICIT NONE CHARACTER (LEN=10), intent(in) :: asr INTEGER, intent(in) :: nr1, nr2, nr3, nat, ibrav REAL(DP), intent(in) :: tau(3,nat) REAL(DP), intent(inout) :: frc(nr1,nr2,nr3,3,3,nat,nat), zeu(3,3,nat) ! INTEGER :: axis, n, i, j, na, nb, n1,n2,n3, m,p,k,l,q,r, i1,j1,na1 REAL(DP) :: zeu_new(3,3,nat) REAL(DP), ALLOCATABLE :: frc_new(:,:,:,:,:,:,:) type vector real(DP),pointer :: vec(:,:,:,:,:,:,:) end type vector ! type (vector) u(6*3*nat) ! These are the "vectors" associated with the sum rules on force-constants ! integer :: u_less(6*3*nat),n_less,i_less ! indices of the vectors u that are not independent to the preceding ones, ! n_less = number of such vectors, i_less = temporary parameter ! integer, allocatable :: ind_v(:,:,:) real(DP), allocatable :: v(:,:) ! These are the "vectors" associated with symmetry conditions, coded by ! indicating the positions (i.e. the seven indices) of the non-zero elements (there ! should be only 2 of them) and the value of that element. We do so in order ! to limit the amount of memory used. ! real(DP), allocatable :: w(:,:,:,:,:,:,:), x(:,:,:,:,:,:,:) ! temporary vectors and parameters real(DP) :: scal,norm2, sum ! real(DP) :: zeu_u(6*3,3,3,nat) ! These are the "vectors" associated with the sum rules on effective charges ! integer :: zeu_less(6*3),nzeu_less,izeu_less ! indices of the vectors zeu_u that are not independent to the preceding ones, ! nzeu_less = number of such vectors, izeu_less = temporary parameter ! real(DP) :: zeu_w(3,3,nat), zeu_x(3,3,nat) ! temporary vectors ! Initialization. n is the number of sum rules to be considered (if asr.ne.'simple') ! and 'axis' is the rotation axis in the case of a 1D system ! (i.e. the rotation axis is (Ox) if axis='1', (Oy) if axis='2' and (Oz) if axis='3') ! if((asr.ne.'simple').and.(asr.ne.'crystal').and.(asr.ne.'one-dim') & .and.(asr.ne.'zero-dim')) then call errore('set_asr','invalid Acoustic Sum Rule:' // asr, 1) endif ! if(asr.eq.'simple') then ! ! Simple Acoustic Sum Rule on effective charges ! do i=1,3 do j=1,3 sum=0.0d0 do na=1,nat sum = sum + zeu(i,j,na) end do do na=1,nat zeu(i,j,na) = zeu(i,j,na) - sum/nat end do end do end do ! ! Simple Acoustic Sum Rule on force constants in real space ! do i=1,3 do j=1,3 do na=1,nat sum=0.0d0 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 sum=sum+frc(n1,n2,n3,i,j,na,nb) end do end do end do end do frc(1,1,1,i,j,na,na) = frc(1,1,1,i,j,na,na) - sum ! write(6,*) ' na, i, j, sum = ',na,i,j,sum end do end do end do ! return ! end if if(asr.eq.'crystal') n=3 if(asr.eq.'one-dim') then ! the direction of periodicity is the rotation axis ! It will work only if the crystal axis considered is one of ! the cartesian axis (typically, ibrav=1, 6 or 8, or 4 along the ! z-direction) if (nr1*nr2*nr3.eq.1) axis=3 if ((nr1.ne.1).and.(nr2*nr3.eq.1)) axis=1 if ((nr2.ne.1).and.(nr1*nr3.eq.1)) axis=2 if ((nr3.ne.1).and.(nr1*nr2.eq.1)) axis=3 if (((nr1.ne.1).and.(nr2.ne.1)).or.((nr2.ne.1).and. & (nr3.ne.1)).or.((nr1.ne.1).and.(nr3.ne.1))) then call errore('set_asr','too many directions of & & periodicity in 1D system',axis) endif if ((ibrav.ne.1).and.(ibrav.ne.6).and.(ibrav.ne.8).and. & ((ibrav.ne.4).or.(axis.ne.3)) ) then write(stdout,*) 'asr: rotational axis may be wrong' endif write(stdout,'("asr rotation axis in 1D system= ",I4)') axis n=4 endif if(asr.eq.'zero-dim') n=6 ! ! Acoustic Sum Rule on effective charges ! ! generating the vectors of the orthogonal of the subspace to project ! the effective charges matrix on ! zeu_u(:,:,:,:)=0.0d0 do i=1,3 do j=1,3 do na=1,nat zeu_new(i,j,na)=zeu(i,j,na) enddo enddo enddo ! p=0 do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! translational acoustic sum rules p=p+1 zeu_u(p,i,j,:)=1.0d0 ! enddo enddo ! if (n.eq.4) then do i=1,3 ! These are the 3 vectors associated with the ! single rotational sum rule (1D system) p=p+1 do na=1,nat zeu_u(p,i,MOD(axis,3)+1,na)=-tau(MOD(axis+1,3)+1,na) zeu_u(p,i,MOD(axis+1,3)+1,na)=tau(MOD(axis,3)+1,na) enddo ! enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 ! These are the 3*3 vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do na=1,nat zeu_u(p,i,MOD(j,3)+1,na)=-tau(MOD(j+1,3)+1,na) zeu_u(p,i,MOD(j+1,3)+1,na)=tau(MOD(j,3)+1,na) enddo ! enddo enddo endif ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! nzeu_less=0 do k=1,p zeu_w(:,:,:)=zeu_u(k,:,:,:) zeu_x(:,:,:)=zeu_u(k,:,:,:) do q=1,k-1 r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.q) r=0 enddo if (r.ne.0) then call sp_zeu(zeu_x,zeu_u(q,:,:,:),nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) - scal* zeu_u(q,:,:,:) endif enddo call sp_zeu(zeu_w,zeu_w,nat,norm2) if (norm2.gt.1.0d-16) then zeu_u(k,:,:,:) = zeu_w(:,:,:) / DSQRT(norm2) else nzeu_less=nzeu_less+1 zeu_less(nzeu_less)=k endif enddo ! ! Projection of the effective charge "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules ! zeu_w(:,:,:)=0.0d0 do k=1,p r=1 do izeu_less=1,nzeu_less if (zeu_less(izeu_less).eq.k) r=0 enddo if (r.ne.0) then zeu_x(:,:,:)=zeu_u(k,:,:,:) call sp_zeu(zeu_x,zeu_new,nat,scal) zeu_w(:,:,:) = zeu_w(:,:,:) + scal*zeu_u(k,:,:,:) endif enddo ! ! Final substraction of the former projection to the initial zeu, to get ! the new "projected" zeu ! zeu_new(:,:,:)=zeu_new(:,:,:) - zeu_w(:,:,:) call sp_zeu(zeu_w,zeu_w,nat,norm2) write(stdout,'("Norm of the difference between old and new effective ", & & "charges: ",F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection of zeu")') !do k=1,p ! zeu_x(:,:,:)=zeu_u(k,:,:,:) ! call sp_zeu(zeu_x,zeu_new,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," zeu_new|zeu_u(k)= ",F15.10)') k,scal !enddo ! do i=1,3 do j=1,3 do na=1,nat zeu(i,j,na)=zeu_new(i,j,na) enddo enddo enddo ! ! Acoustic Sum Rule on force constants ! ! ! generating the vectors of the orthogonal of the subspace to project ! the force-constants matrix on ! do k=1,18*nat allocate(u(k) % vec(nr1,nr2,nr3,3,3,nat,nat)) u(k) % vec (:,:,:,:,:,:,:)=0.0d0 enddo ALLOCATE (frc_new(nr1,nr2,nr3,3,3,nat,nat)) do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc_new(n1,n2,n3,i,j,na,nb)=frc(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! p=0 do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! translational acoustic sum rules p=p+1 u(p) % vec (:,:,:,i,j,na,:)=1.0d0 ! enddo enddo enddo ! if (n.eq.4) then do i=1,3 do na=1,nat ! These are the 3*nat vectors associated with the ! single rotational sum rule (1D system) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(axis,3)+1,na,nb)=-tau(MOD(axis+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(axis+1,3)+1,na,nb)=tau(MOD(axis,3)+1,nb) enddo ! enddo enddo endif ! if (n.eq.6) then do i=1,3 do j=1,3 do na=1,nat ! These are the 3*3*nat vectors associated with the ! three rotational sum rules (0D system - typ. molecule) p=p+1 do nb=1,nat u(p) % vec (:,:,:,i,MOD(j,3)+1,na,nb)=-tau(MOD(j+1,3)+1,nb) u(p) % vec (:,:,:,i,MOD(j+1,3)+1,na,nb)=tau(MOD(j,3)+1,nb) enddo ! enddo enddo enddo endif ! allocate (ind_v(9*nat*nat*nr1*nr2*nr3,2,7), v(9*nat*nat*nr1*nr2*nr3,2) ) m=0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 ! These are the vectors associated with the symmetry constraints q=1 l=1 do while((l.le.m).and.(q.ne.0)) if ((ind_v(l,1,1).eq.n1).and.(ind_v(l,1,2).eq.n2).and. & (ind_v(l,1,3).eq.n3).and.(ind_v(l,1,4).eq.i).and. & (ind_v(l,1,5).eq.j).and.(ind_v(l,1,6).eq.na).and. & (ind_v(l,1,7).eq.nb)) q=0 if ((ind_v(l,2,1).eq.n1).and.(ind_v(l,2,2).eq.n2).and. & (ind_v(l,2,3).eq.n3).and.(ind_v(l,2,4).eq.i).and. & (ind_v(l,2,5).eq.j).and.(ind_v(l,2,6).eq.na).and. & (ind_v(l,2,7).eq.nb)) q=0 l=l+1 enddo if ((n1.eq.MOD(nr1+1-n1,nr1)+1).and.(n2.eq.MOD(nr2+1-n2,nr2)+1) & .and.(n3.eq.MOD(nr3+1-n3,nr3)+1).and.(i.eq.j).and.(na.eq.nb)) q=0 if (q.ne.0) then m=m+1 ind_v(m,1,1)=n1 ind_v(m,1,2)=n2 ind_v(m,1,3)=n3 ind_v(m,1,4)=i ind_v(m,1,5)=j ind_v(m,1,6)=na ind_v(m,1,7)=nb v(m,1)=1.0d0/DSQRT(2.0d0) ind_v(m,2,1)=MOD(nr1+1-n1,nr1)+1 ind_v(m,2,2)=MOD(nr2+1-n2,nr2)+1 ind_v(m,2,3)=MOD(nr3+1-n3,nr3)+1 ind_v(m,2,4)=j ind_v(m,2,5)=i ind_v(m,2,6)=nb ind_v(m,2,7)=na v(m,2)=-1.0d0/DSQRT(2.0d0) endif enddo enddo enddo enddo enddo enddo enddo ! ! Gram-Schmidt orthonormalization of the set of vectors created. ! Note that the vectors corresponding to symmetry constraints are already ! orthonormalized by construction. ! n_less=0 allocate (w(nr1,nr2,nr3,3,3,nat,nat), x(nr1,nr2,nr3,3,3,nat,nat)) do k=1,p w(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) do l=1,m ! call sp2(x,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)-scal*v(l,r) enddo enddo if (k.le.(9*nat)) then na1=MOD(k,nat) if (na1.eq.0) na1=nat j1=MOD((k-na1)/nat,3)+1 i1=MOD((((k-na1)/nat)-j1+1)/3,3)+1 else q=k-9*nat if (n.eq.4) then na1=MOD(q,nat) if (na1.eq.0) na1=nat i1=MOD((q-na1)/nat,3)+1 else na1=MOD(q,nat) if (na1.eq.0) na1=nat j1=MOD((q-na1)/nat,3)+1 i1=MOD((((q-na1)/nat)-j1+1)/3,3)+1 endif endif do q=1,k-1 r=1 do i_less=1,n_less if (u_less(i_less).eq.q) r=0 enddo if (r.ne.0) then call sp3(x,u(q) % vec (:,:,:,:,:,:,:), i1,na1,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) - scal* u(q) % vec (:,:,:,:,:,:,:) endif enddo call sp1(w,w,nr1,nr2,nr3,nat,norm2) if (norm2.gt.1.0d-16) then u(k) % vec (:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) / DSQRT(norm2) else n_less=n_less+1 u_less(n_less)=k endif enddo ! ! Projection of the force-constants "vector" on the orthogonal of the ! subspace of the vectors verifying the sum rules and symmetry contraints ! w(:,:,:,:,:,:,:)=0.0d0 do l=1,m call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) do r=1,2 n1=ind_v(l,r,1) n2=ind_v(l,r,2) n3=ind_v(l,r,3) i=ind_v(l,r,4) j=ind_v(l,r,5) na=ind_v(l,r,6) nb=ind_v(l,r,7) w(n1,n2,n3,i,j,na,nb)=w(n1,n2,n3,i,j,na,nb)+scal*v(l,r) enddo enddo do k=1,p r=1 do i_less=1,n_less if (u_less(i_less).eq.k) r=0 enddo if (r.ne.0) then x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) w(:,:,:,:,:,:,:) = w(:,:,:,:,:,:,:) + scal*u(k)%vec(:,:,:,:,:,:,:) endif deallocate(u(k) % vec) enddo ! ! Final substraction of the former projection to the initial frc, to get ! the new "projected" frc ! frc_new(:,:,:,:,:,:,:)=frc_new(:,:,:,:,:,:,:) - w(:,:,:,:,:,:,:) call sp1(w,w,nr1,nr2,nr3,nat,norm2) write(stdout,'("Norm of the difference between old and new force-constants:",& & F25.20)') SQRT(norm2) ! ! Check projection ! !write(6,'("Check projection IFC")') !do l=1,m ! call sp2(frc_new,v(l,:),ind_v(l,:,:),nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("l= ",I8," frc_new|v(l)= ",F15.10)') l,scal !enddo !do k=1,p ! x(:,:,:,:,:,:,:)=u(k) % vec (:,:,:,:,:,:,:) ! call sp1(x,frc_new,nr1,nr2,nr3,nat,scal) ! if (DABS(scal).gt.1d-10) write(6,'("k= ",I8," frc_new|u(k)= ",F15.10)') k,scal ! deallocate(u(k) % vec) !enddo ! do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 frc(n1,n2,n3,i,j,na,nb)=frc_new(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo deallocate (x, w) deallocate (v, ind_v) deallocate (frc_new) ! return end subroutine set_asr ! !---------------------------------------------------------------------- subroutine sp_zeu(zeu_u,zeu_v,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two effective charges matrices zeu_u and zeu_v ! (considered as vectors in the R^(3*3*nat) space, and coded in the usual way) ! USE kinds, ONLY : DP implicit none integer i,j,na,nat real(DP) zeu_u(3,3,nat) real(DP) zeu_v(3,3,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat scal=scal+zeu_u(i,j,na)*zeu_v(i,j,na) enddo enddo enddo ! return ! end subroutine sp_zeu !---------------------------------------------------------------------- subroutine sp1(u,v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space, and coded in the usual way) ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do i=1,3 do j=1,3 do na=1,nat do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo enddo enddo ! return ! end subroutine sp1 ! !---------------------------------------------------------------------- subroutine sp2(u,v,ind_v,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! does the scalar product of two force-constants matrices u and v (considered as ! vectors in the R^(3*3*nat*nat*nr1*nr2*nr3) space). u is coded in the usual way ! but v is coded as explained when defining the vectors corresponding to the ! symmetry constraints ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) integer ind_v(2,7) real(DP) v(2) real(DP) scal ! ! scal=0.0d0 do i=1,2 scal=scal+u(ind_v(i,1),ind_v(i,2),ind_v(i,3),ind_v(i,4),ind_v(i,5),ind_v(i,6), & ind_v(i,7))*v(i) enddo ! return ! end subroutine sp2 ! !---------------------------------------------------------------------- subroutine sp3(u,v,i,na,nr1,nr2,nr3,nat,scal) !----------------------------------------------------------------------- ! ! like sp1, but in the particular case when u is one of the u(k)%vec ! defined in set_asr (before orthonormalization). In this case most of the ! terms are zero (the ones that are not are characterized by i and na), so ! that a lot of computer time can be saved (during Gram-Schmidt). ! USE kinds, ONLY: DP implicit none integer nr1,nr2,nr3,i,j,na,nb,n1,n2,n3,nat real(DP) u(nr1,nr2,nr3,3,3,nat,nat) real(DP) v(nr1,nr2,nr3,3,3,nat,nat) real(DP) scal ! ! scal=0.0d0 do j=1,3 do nb=1,nat do n1=1,nr1 do n2=1,nr2 do n3=1,nr3 scal=scal+u(n1,n2,n3,i,j,na,nb)*v(n1,n2,n3,i,j,na,nb) enddo enddo enddo enddo enddo ! return ! end subroutine sp3 ! PHonon/PH/phcom.f900000644000175000017500000004317312341332530012300 0ustar mbamba! ! Copyright (C) 2001-2011 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! ! ... Common variables for the phonon program ! MODULE modes USE kinds, ONLY : DP ! ! ... The variables needed to describe the modes and the small group of q ! SAVE ! INTEGER :: irgq(48), nsymq=0, irotmq, nirr, nmodes ! selects the operations of the small group ! the number of symmetry of the small group ! selects the symmetry sending q <-> -q+G ! number of irreducible representations contained in the dynamical matrix ! number of modes ! number of crystal sym.ops. for q=0 INTEGER, ALLOCATABLE, TARGET :: npert(:) !3 * nat ) ! the number of perturbations per IR INTEGER :: npertx ! max number of perturbations per IR REAL (DP), ALLOCATABLE :: rtau(:,:,:) !3, 48, nat) ! coordinates of direct translations REAL (DP) :: gi(3,48), gimq(3) ! the possible G associated to each symmetry ! the G associated to the symmetry q<->-q+G COMPLEX (DP), POINTER :: & u(:,:), &! 3 * nat, 3 * nat), t(:,:,:,:), &! npertx, npertx, 48,3 * nat), tmq(:,:,:) ! npertx, npertx, 3 * nat) ! the transformation modes patterns ! the mode for deltarho ! the symmetry in the base of the pattern ! the symmetry q<->-q in the base of the pa LOGICAL :: & minus_q, & ! if .TRUE. there is the symmetry sending q<->-q invsymq ! if .TRUE. the small group of q has inversion CHARACTER(15), ALLOCATABLE :: name_rap_mode(:) ! symmetry type of each mode INTEGER, ALLOCATABLE :: num_rap_mode(:) ! number of the representation for ! each mode ! END MODULE modes ! MODULE cryst_ph ! USE kinds, ONLY : DP ! SAVE ! ! This modeule contains the variables that describe properties of the ! crystal that are needed by the phonon program and are not in pw data ! probably these variables should be in the common of pw ! These variables are sets immediately after reading the pw variables ! LOGICAL :: magnetic_sym ! true in the non-collinear magnetic case END MODULE cryst_ph ! MODULE dynmat USE kinds, ONLY : DP ! ! ... The dynamical matrix ! SAVE ! COMPLEX (DP), ALLOCATABLE :: & dyn00(:,:), &! 3 * nat, 3 * nat), dyn(:,:), &! 3 * nat, 3 * nat) dyn_rec(:,:) ! 3 * nat, 3 * nat) ! the initial dynamical matrix ! the dynamical matrix ! the contribution of each representation to the dynamical matrix REAL (DP), ALLOCATABLE :: & w2(:) ! 3 * nat) ! omega^2 ! END MODULE dynmat ! ! MODULE qpoint USE kinds, ONLY : DP USE parameters, ONLY : npk ! ! ... The q point ! SAVE ! INTEGER, POINTER :: igkq(:) ! npwx) ! correspondence k+q+G <-> G INTEGER :: nksq, npwq, nksqtot ! the real number of k points ! the number of plane waves for q ! the total number of q points INTEGER, ALLOCATABLE :: ikks(:), ikqs(:) ! the index of k point in the list of k ! the index of k+q point in the list of k REAL (DP) :: xq(3) ! the coordinates of the q point COMPLEX (DP), ALLOCATABLE :: eigqts(:) ! nat) ! the phases associated to the q REAL (DP), ALLOCATABLE :: xk_col(:,:) ! END MODULE qpoint ! ! MODULE eqv USE kinds, ONLY : DP ! ! ... The wavefunctions at point k+q ! SAVE ! COMPLEX (DP), POINTER :: evq(:,:) ! ! ... The variable describing the linear response problem ! COMPLEX (DP), ALLOCATABLE :: dvpsi(:,:), dpsi(:,:), drhoscfs (:,:,:) ! the product of dV psi ! the change of the wavefunctions REAL (DP), ALLOCATABLE :: dmuxc(:,:,:) ! nrxx, nspin, nspin), REAL (DP), ALLOCATABLE, TARGET :: vlocq(:,:) ! ngm, ntyp) ! the derivative of the xc potential ! the local potential at q+G REAL (DP), ALLOCATABLE :: eprec(:,:) ! needed for preconditioning ! END MODULE eqv ! ! MODULE efield_mod USE kinds, ONLY : DP ! ! ... the variables for the electric field perturbation ! SAVE ! REAL (DP) :: epsilon (3, 3) REAL (DP), ALLOCATABLE :: & zstareu(:,:,:), &! 3, 3, nat), zstarue(:,:,:) ! 3, nat, 3) ! the dielectric constant ! the effective charges Z(E,Us) (E=scf,Us=bare) ! the effective charges Z(Us,E) (Us=scf,E=bare) COMPLEX (DP), ALLOCATABLE :: & zstareu0(:,:), &! 3, 3 * nat), zstarue0(:,:), &! 3 * nat, 3) zstarue0_rec(:,:) ! 3 * nat, 3) ! the effective charges ! END MODULE efield_mod ! ! MODULE nlcc_ph USE kinds, ONLY : DP ! ! ... The variables needed for non-linear core correction ! SAVE ! COMPLEX (DP), ALLOCATABLE, TARGET :: drc(:,:) ! ngm, ntyp) ! contain the rhoc (without structure fac) for all atomic types LOGICAL :: nlcc_any ! .T. if any atom-type has nlcc ! END MODULE nlcc_ph ! ! MODULE gc_ph USE kinds, ONLY : DP ! ! ... The variables needed for gradient corrected calculations ! SAVE ! REAL (DP), ALLOCATABLE :: & grho(:,:,:), &! 3, nrxx, nspin), gmag(:,:,:), &! 3, nrxx, nspin), vsgga(:), &! nrxx segni(:), &! nrxx dvxc_rr(:,:,:), &! nrxx, nspin, nspin), & dvxc_sr(:,:,:), &! nrxx, nspin, nspin), dvxc_ss(:,:,:), &! nrxx, nspin, nspin), & dvxc_s(:,:,:) ! nrxx, nspin, nspin) ! ! in the noncollinear case gmag contains the gradient of the magnetization ! grho the gradient of rho+ and of rho-, the eigenvalues of the spin density ! vsgga= 0.5* (V_up-V_down) to be used in the calculation of the change ! of the exchange and correlation magnetic field. ! gradient of the unpert. density ! ! derivatives of the E_xc functiona ! r=rho and s=|grad(rho)| ! END MODULE gc_ph ! ! MODULE phus USE kinds, ONLY : DP USE becmod, ONLY : bec_type ! ! ... These are additional variables needed for the linear response ! ... program with the US pseudopotentials ! SAVE ! REAL (DP), ALLOCATABLE :: & alphasum(:,:,:,:), &! nhm*(nhm+1)/2,3,nat,nspin) ! used to compute modes dpqq(:,:,:,:) ! (nhm, nhm, 3, ntyp) ! alphasum contains \sum_i + (m-n) ! dipole moment of each Q COMPLEX (DP), ALLOCATABLE :: & int1(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),& int2(:,:,:,:,:), &! nhm, nhm, 3,nat, nat),& int3(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),& int3_paw(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),& int4(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nspin),& int5(:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nat),& int1_nc(:,:,:,:,:), &! nhm, nhm, 3, nat, nspin),& int2_so(:,:,:,:,:,:), &! nhm, nhm, 3, nat,nat,nspin),& int3_nc(:,:,:,:,:), &! nhm, nhm, npert, nat, nspin),& int4_nc(:,:,:,:,:,:), &! nhm, nhm, 3, 3, nat, nspin),& int5_so(:,:,:,:,:,:,:), &! nhm*(nhm+1)/2, 3, 3, nat, nat, nspin),& ! ! These variables contains the five integrals defined in PRB 64, 35118 (2001) ! int1 -> \int V_eff d/du (Q) d^3r ! int2 -> \int d/du (V_loc) Q d^3r ! int3 -> \int d\du (V_Hxc) Q d^3r ! int4 -> \int V_eff d^2/dudu (Q) d^3r ! int5 -> \int d/du (V_loc) d/du (Q) d^3r ! ! int3_paw contains d/du (D^1-\tilde D^1) ! ! becsum_nc(:,:,:,:), &! nhm*(nhm+1)/2,nat,npol,npol) becsumort(:,:,:,:), &! nhm*(nhm+1)/2,nat,nspin,3*nat) alphasum_nc(:,:,:,:,:), &! nhm*(nhm+1)/2,3,nat,npol,npol) dpqq_so(:,:,:,:,:) ! nhm, nhm, nspin, 3, ntyp ! ! becsum contains \sum_i <\psi_i | \beta_n><\beta_m| \psi_i > + (m-n) ! besumort contains alphasum+\sum_i <\psi_i | \beta_n><\beta_m| \delta \psi_i > ! dpqq_so dipole moment of each Q multiplied by the fcoef factors ! type (bec_type), ALLOCATABLE, TARGET :: & becp1(:) ! (nksq); (nkbtot, nbnd) ! ! becp1 contains < beta_n | \psi_i > ! type (bec_type), ALLOCATABLE, TARGET :: & alphap(:,:) ! nkbtot, nbnd, 3, nksq) ! ! alphap contains < d\du (\beta_n) | psi_i> ! END MODULE phus ! ! MODULE partial USE kinds, ONLY : DP ! ! ... the variables needed for partial computation of dynamical matrix ! SAVE ! INTEGER, ALLOCATABLE :: & atomo(:) ! (nat) : list of the atoms that moves INTEGER :: nat_todo, & ! number of atoms to compute nat_todo_input ! nat_todo given in input LOGICAL, ALLOCATABLE :: & comp_irr(:), &! (3*nat) : .true. if this irr.rep. has to be computed done_irr(:) ! (3*nat) : .true. if this irr.rep. has been done LOGICAL :: all_comp ! if .TRUE. all representation have been computed ! END MODULE partial ! MODULE gamma_gamma INTEGER, ALLOCATABLE :: & has_equivalent(:), & ! 0 if the atom has to be calculated with_symmetry(:), & ! calculated by symmetry n_equiv_atoms(:), & ! number of equivalent atoms equiv_atoms(:,:) ! which atoms are equivalent INTEGER :: n_diff_sites, & ! Number of different sites nasr ! atom calculated with asr ! LOGICAL :: asr ! if true apply the asr END MODULE gamma_gamma ! MODULE control_ph USE kinds, ONLY : DP USE parameters, ONLY: npk ! ! ... the variable controlling the phonon run ! SAVE ! INTEGER, PARAMETER :: maxter = 100 ! maximum number of iterations INTEGER :: niter_ph, & ! maximum number of iterations (read from input) nmix_ph, & ! mixing type nbnd_occ(npk), & ! occupated bands in metals start_irr, & ! initial representation last_irr, & ! last representation of this run current_iq, & ! current q point start_q, last_q ! initial q in the list, last_q in the list REAL(DP) :: tr2_ph ! threshold for phonon calculation REAL(DP) :: alpha_mix(maxter), & ! the mixing parameter time_now, & ! CPU time up to now alpha_pv ! the alpha value for shifting the bands CHARACTER(LEN=10) :: where_rec='no_recover'! where the ph run recovered CHARACTER(LEN=12) :: electron_phonon CHARACTER(LEN=256) :: flmixdpot, tmp_dir_ph, tmp_dir_phq INTEGER :: rec_code=-1000, &! code for recover rec_code_read=-1000 ! code for recover. Not changed during the run LOGICAL :: lgamma, &! if .TRUE. this is a q=0 computation lgamma_gamma,&! if .TRUE. this is a q=0 computation with k=0 only convt, &! if .TRUE. the phonon has converged epsil, &! if .TRUE. computes dielec. const and eff. charges done_epsil=.FALSE., &! .TRUE. when diel. constant is available trans, &! if .TRUE. computes phonons zue, &! if .TRUE. computes eff. charges as induced polarization done_zue=.FALSE., &! .TRUE. when the eff. charges are available zeu, &! if .TRUE. computes eff. charges as induced forces done_zeu=.FALSE., &! .TRUE. when the eff. charges are available done_start_zstar=.FALSE., &! only_wfc=.FALSE., &! if .TRUE. computes only bands only_init=.FALSE., &! if .TRUE. computes only initial stuff with_ext_images=.FALSE., & ! if .TRUE. use an external driver ! to decide what each image does. always_run=.FALSE., & ! if .TRUE. the code do not stop after ! doing partial representations recover, &! if .TRUE. the run restarts low_directory_check=.FALSE., & ! if .TRUE. search on the phsave ! directory only the representations requested ! in input. ext_restart, &! if .TRUE. there is a restart file ext_recover, &! if .TRUE. there is a recover file lrpa, &! if .TRUE. calculates the RPA dielectric constant lnoloc, &! if .TRUE. calculates the dielectric constant ! neglecting local field effects search_sym=.TRUE., &! if .TRUE. search the mode symmetry search_sym_save=.TRUE., &! save search symmetry lnscf, &! if .TRUE. the run makes first a nscf calculation ldisp, &! if .TRUE. the run calculates full phonon dispersion reduce_io, &! if .TRUE. reduces needed I/O done_bands, &! if .TRUE. the bands have been calculated bands_computed=.FALSE., & ! if .TRUE. the bands were computed ! in this run nogg, &! if .TRUE. gamma_gamma tricks are disabled u_from_file=.FALSE., & ! if true the u are on file recover_read=.FALSE., & ! if true the recover data have been read ldiag=.FALSE., & ! if true force the diagonalization lqdir=.FALSE., & ! if true each q writes in its directory qplot=.FALSE., & ! if true the q are read from input xmldyn=.FALSE., & ! if true the dynamical matrix is in xml form all_done, & ! if .TRUE. all representations have been done newgrid=.FALSE. ! if .TRUE. use new k-point grid nk1,nk2,nk3 ! END MODULE control_ph ! ! MODULE freq_ph ! USE kinds, ONLY : DP ! SAVE ! ! ... the variables for computing frequency dependent dielectric constant ! LOGICAL :: fpol, & ! if .TRUE. dynamic dielectric constant is computed done_fpol ! if .TRUE. all dynamic dielectric constant is computed ! INTEGER :: nfs ! # of frequencies ! INTEGER :: current_iu ! the current frequency ! REAL (KIND=DP), ALLOCATABLE :: fiu(:) ! values of frequency ! REAL (KIND=DP), ALLOCATABLE :: polar(:,:,:) ! values of frequency LOGICAL, ALLOCATABLE :: comp_iu(:) ! values of frequency to calculate in this ru ! LOGICAL, ALLOCATABLE :: done_iu(:) ! values of frequency already calculated ! END MODULE freq_ph ! ! MODULE units_ph ! ! ... the units of the files and the record lengths ! SAVE ! INTEGER :: & iuwfc, & ! iunit with the wavefunctions lrwfc, & ! the length of wavefunction record iuvkb, & ! unit with vkb iubar, & ! unit with the part DV_{bare} lrbar, & ! length of the DV_{bare} iuebar, & ! unit with the part DV_{bare} for the electric field lrebar, & ! length of the DV_{bare} fro the electric field iudwf, & ! unit with D psi iupsir, & ! unit with evc in real space lrdwf, & ! length of D psi record iudrhous, lrdrhous, & iudyn, & ! the unit for the dynamical matrix iupdyn, & ! the unit for the partial dynamical matrix iunrec, & ! the unit with the recover data iudvscf, & ! the unit where the delta Vscf is written iudrho, & ! the unit where the delta rho is written lrdrho, & ! the length of the deltarho files iucom, & ! the unit of the bare commutator in US case lrcom, & ! the length of the bare commutator in US case iudvkb3, lrdvkb3, & iuint3paw, & ! the unit of the int3_paw coefficients lint3paw ! the length of the int3_paw coefficients ! the unit with the products ! the length of the products logical, ALLOCATABLE :: this_dvkb3_is_on_file(:), & this_pcxpsi_is_on_file(:,:) ! END MODULE units_ph ! ! MODULE output ! ! ... the name of the files ! SAVE ! CHARACTER (LEN=256) :: fildyn, fildvscf, fildrho ! output file for the dynamical matrix ! output file for deltavscf ! output file for deltarho ! END MODULE output ! ! MODULE disp ! USE kinds, ONLY: DP ! SAVE ! INTEGER :: nq1, nq2, nq3 ! number of q-points in each direction INTEGER :: nqs ! number of q points to be calculated REAL(DP), ALLOCATABLE :: x_q(:,:), & ! coordinates of the q points wq(:) ! for plot REAL(DP), ALLOCATABLE :: omega_disp(:,:) LOGICAL, ALLOCATABLE :: & lgamma_iq(:), &! if .true. this q is gamma. done_iq(:), &! if .true. this q point has been already calculated comp_iq(:) ! if .true. this q point has to be calculated ! END MODULE disp MODULE grid_irr_iq INTEGER, ALLOCATABLE :: & npert_irr_iq(:,:),&! for each q and irr: the number of perturbations irr_iq(:), &! number of irreducible representation per q point nsymq_iq(:) ! dimension of the small group of q for each q LOGICAL, ALLOCATABLE :: & comp_irr_iq(:,:), & ! for each q and irr: if .TRUE. this ! representation has to be calculated done_irr_iq(:,:), & ! for each q and irr: if .TRUE. this ! representation has been already calculated done_elph_iq(:,:), & ! for each q and irr: if .TRUE. the elph of this ! representation has been already calculated done_bands(:) ! nqs, if .TRUE. the bands of this q have been ! calculated END MODULE grid_irr_iq ! ! MODULE phcom USE modes USE dynmat USE qpoint USE eqv USE efield_mod USE nlcc_ph USE gc_ph USE phus USE partial USE control_ph USE freq_ph USE units_ph USE output USE gamma_gamma USE disp USE grid_irr_iq END MODULE phcom PHonon/PH/symdyn_munu.f900000644000175000017500000000454612341332530013562 0ustar mbamba! ! Copyright (C) 2001-2012 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine symdyn_munu_new (dyn, u, xq, s, invs, rtau, irt, at, & bg, nsymq, nat, irotmq, minus_q) !----------------------------------------------------------------------- ! ! This routine symmetrize the dynamical matrix written in the basis ! of the modes ! ! USE kinds, only : DP implicit none integer :: nat, s (3, 3, 48), irt (48, nat), invs (48), & nsymq, irotmq ! input: the number of atoms ! input: the symmetry matrices ! input: the rotated of each atom ! input: the small group of q ! input: the inverse of each matrix ! input: the order of the small gro ! input: the symmetry q -> -q+G real(DP) :: xq (3), rtau (3, 48, nat), at (3, 3), bg (3, 3) ! input: the coordinates of q ! input: the R associated at each r ! input: direct lattice vectors ! input: reciprocal lattice vectors logical :: minus_q ! input: if true symmetry sends q-> complex(DP) :: dyn (3 * nat, 3 * nat), u (3 * nat, 3 * nat) ! inp/out: matrix to symmetrize ! input: the patterns integer :: i, j, icart, jcart, na, nb, mu, nu ! counter on modes ! counter on modes ! counter on cartesian coordinates ! counter on cartesian coordinates ! counter on atoms ! counter on atoms ! counter on modes ! counter on modes complex(DP) :: work, phi (3, 3, nat, nat) ! auxiliary variable ! the dynamical matrix ! ! First we transform in the cartesian coordinates ! CALL dyn_pattern_to_cart(nat, u, dyn, phi) ! ! Then we transform to the crystal axis ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, - 1) enddo enddo ! ! And we symmetrize in this basis ! call symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, & irotmq, minus_q) ! ! Back to cartesian coordinates ! do na = 1, nat do nb = 1, nat call trntnsc (phi (1, 1, na, nb), at, bg, + 1) enddo enddo ! ! rewrite the dynamical matrix on the array dyn with dimension 3nat x 3nat ! CALL compact_dyn(nat, dyn, phi) return end subroutine symdyn_munu_new PHonon/PH/transform_alphasum_so.f900000644000175000017500000000623012341332530015571 0ustar mbamba! ! Copyright (C) 2006 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------------- SUBROUTINE transform_alphasum_so(alphasum_nc,na) !---------------------------------------------------------------------------- ! ! This routine multiply alphasum_nc by the identity and the Pauli ! matrices, rotate it as appropriate for the spin-orbit case ! and saves it in alphasum to use it in the calculation of ! the change of the charge and of the magnetization. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE uspp_param, ONLY : nh, nhm USE noncollin_module, ONLY : npol USE spin_orb, ONLY : fcoef, domag USE uspp, ONLY : ijtoh USE phus, ONLY : alphasum ! IMPLICIT NONE COMPLEX(DP) :: alphasum_nc(nhm*(nhm+1)/2,3,nat,npol,npol) INTEGER :: na ! ! ... local variables ! INTEGER :: ih, jh, lh, kh, ijh, np, is1, is2, ipol COMPLEX(DP) :: fac INTEGER :: ijh_l LOGICAL :: same_lj np=ityp(na) DO ipol=1,3 DO ih = 1, nh(np) DO kh = 1, nh(np) IF (same_lj(kh,ih,np)) THEN DO jh = 1, nh(np) ijh=ijtoh(ih,jh,np) DO lh=1,nh(np) IF (same_lj(lh,jh,np)) THEN ijh_l=ijtoh(kh,lh,np) DO is1=1,npol DO is2=1,npol IF (kh <= lh) THEN fac=alphasum_nc(ijh_l,ipol,na,is1,is2) ELSE fac=CONJG(alphasum_nc(ijh_l,ipol,na,is2,is1)) ENDIF alphasum(ijh,ipol,na,1)=alphasum(ijh,ipol,na,1)+fac*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) + & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) IF (domag) THEN alphasum(ijh,ipol,na,2)=alphasum(ijh,ipol,na,2)+& fac*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) +& fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) alphasum(ijh,ipol,na,3)=alphasum(ijh,ipol,na,3)+& fac*(0.d0,-1.d0)*& (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,2,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,1,is2,np) ) alphasum(ijh,ipol,na,4)=alphasum(ijh,ipol,na,4) +& fac * & (fcoef(kh,ih,is1,1,np)*fcoef(jh,lh,1,is2,np) - & fcoef(kh,ih,is1,2,np)*fcoef(jh,lh,2,is2,np) ) END IF END DO END DO END IF END DO END DO END IF END DO END DO END DO ! RETURN END SUBROUTINE transform_alphasum_so PHonon/PH/add_dkmds.f900000644000175000017500000003166112341332530013103 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !-------------------------------------------------------------------------- subroutine add_dkmds(kpoint, uact, jpol, dvkb) !--------=========------------------------------------------------------- ! ! This subroutine adds to dvpsi the terms which depend on the augmentation ! charge. It assumes that the variable dpqq, has been set. In the noncollinear ! and spin_orbit case the variable dpqq_so must be set. ! USE kinds, ONLY : DP USE cell_base, ONLY : at, tpiba USE gvect, ONLY : g USE lsda_mod, ONLY: lsda, current_spin, isk, nspin USE klist, ONLY : xk USE spin_orb, ONLY : lspinorb USE uspp, ONLY : nkb, qq, qq_so, vkb USE wvfct, ONLY : npwx, npw, nbnd, igk USE ions_base, ONLY : nat, ityp, ntyp => nsp USE noncollin_module, ONLY : noncolin, npol USE wavefunctions_module, ONLY : evc USE uspp_param, only: nh USE becmod, ONLY: calbec USE qpoint, ONLY : igkq, npwq USE phus, ONLY : becp1, alphap, dpqq, dpqq_so USE control_ph, ONLY : nbnd_occ USE eqv, ONLY : dvpsi implicit none integer, intent(in) :: kpoint, jpol complex(DP), intent(in) :: uact (3 * nat) complex(DP), intent(in) :: dvkb (npwx,nkb,3) real(DP), parameter :: eps = 1.d-12 integer :: ipol, ijkb0, nt, na, ih, jh, ikb, jkb, ibnd, ig, igg, mu logical :: ok complex(DP), allocatable :: ps1(:,:), ps2(:,:,:) complex(DP), allocatable :: ps1_nc(:,:,:), ps2_nc(:,:,:,:) complex(DP), allocatable :: alphadk(:,:,:), becp2(:,:) complex(DP), allocatable :: alphadk_nc(:,:,:,:), becp2_nc(:,:,:) complex(DP), allocatable :: aux(:), aux1(:,:) integer :: i,j,is #ifdef TIMING_ADD_DKMDS call start_clock('add_dkmds') call start_clock('add_dkmds2') #endif allocate(aux(npwx)) allocate(aux1(npwx*npol,nbnd)) if (nkb.gt.0) then if (noncolin) then allocate (ps1_nc(nkb,npol,nbnd)) allocate (ps2_nc(nkb,npol,3,nbnd)) allocate (alphadk_nc(nkb,npol,nbnd,3)) allocate (becp2_nc(nkb,npol,nbnd)) else allocate (ps1(nkb,nbnd)) allocate (ps2(nkb,3,nbnd)) allocate (alphadk(nkb,nbnd,3)) allocate (becp2(nkb,nbnd)) end if end if if (noncolin) then ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) else ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) endif ! ! First we calculate the alphadk = ! and becp2 = < d/dk beta | psi> ! if (lsda) current_spin = isk (kpoint) if (noncolin) then call calbec (npw, dvkb(:,:,jpol), evc, becp2_nc) else call calbec (npw, dvkb(:,:,jpol), evc, becp2) endif #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds2') call start_clock('add_dkmds3') #endif do ipol = 1, 3 do ibnd = 1, nbnd do ig = 1, npw aux1 (ig, ibnd) = evc(ig,ibnd) * tpiba * (0.d0,1.d0) * & ( xk(ipol,kpoint) + g(ipol,igk(ig)) ) enddo if (noncolin) then do ig = 1, npw aux1 (ig+npwx, ibnd) = evc(ig+npwx,ibnd)*tpiba*(0.d0,1.d0) * & ( xk(ipol,kpoint) + g(ipol,igk(ig)) ) enddo endif enddo if (noncolin) then call calbec(npw, dvkb(:,:,jpol), aux1, alphadk_nc(:,:,:,ipol)) else call calbec(npw, dvkb(:,:,jpol), aux1, alphadk(:,:,ipol)) endif enddo #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds3') call start_clock('add_dkmds4') #endif ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp(na).eq.nt) then mu = 3 * (na - 1) if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 do ibnd=1, nbnd_occ(kpoint) ! ! first we calculate the part coming from the ! overlapp matrix S ! if (noncolin) then if (lspinorb) then ps1_nc (ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & (qq_so(ih,jh,1,nt)* & alphadk_nc(jkb, 1, ibnd, ipol) + & qq_so(ih,jh,2,nt)* & alphadk_nc(jkb, 2, ibnd, ipol) )* & (0.d0,1.d0)*uact (mu + ipol) ps1_nc (ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & (qq_so(ih,jh,3,nt)* & alphadk_nc(jkb, 1, ibnd, ipol) + & qq_so(ih,jh,4,nt)* & alphadk_nc(jkb, 2, ibnd, ipol) )* & (0.d0,1.d0)*uact (mu + ipol) ps2_nc(ikb,1,ipol,ibnd)= & ps2_nc(ikb,1,ipol,ibnd)+ & (qq_so(ih,jh,1,nt)*becp2_nc(jkb,1,ibnd)+ & qq_so(ih,jh,2,nt)*becp2_nc(jkb,2,ibnd))* & uact (mu + ipol) * tpiba ps2_nc(ikb,2,ipol,ibnd)= & ps2_nc(ikb,2,ipol,ibnd)+ & (qq_so(ih,jh,3,nt)*becp2_nc(jkb,1,ibnd)+ & qq_so(ih,jh,4,nt)*becp2_nc(jkb,2,ibnd))* & uact (mu + ipol) * tpiba ! ! second part ! ps1_nc(ikb,1,ibnd)=ps1_nc(ikb,1,ibnd) + & (dpqq_so(ih,jh,1,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,2,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,2,ibnd) )*& uact (mu + ipol) ps1_nc(ikb,2,ibnd)=ps1_nc(ikb,2,ibnd) + & (dpqq_so(ih,jh,3,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,4,jpol,nt)* & alphap(ipol, kpoint)%nc(jkb,2,ibnd) )*& uact (mu + ipol) ps2_nc(ikb,1,ipol,ibnd)= & ps2_nc(ikb,1,ipol,ibnd) + & (dpqq_so(ih,jh,1,jpol,nt)* & becp1(kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,2,jpol,nt)* & becp1(kpoint)%nc(jkb,2,ibnd))* & (0.d0,-1.d0)*uact(mu+ipol)*tpiba ps2_nc(ikb,2,ipol,ibnd)= & ps2_nc(ikb,2,ipol,ibnd) + & (dpqq_so(ih,jh,3,jpol,nt)* & becp1(kpoint)%nc(jkb,1,ibnd)+ & dpqq_so(ih,jh,4,jpol,nt)* & becp1(kpoint)%nc(jkb,2,ibnd))* & (0.d0,-1.d0)*uact(mu+ipol)*tpiba else do is=1,npol ps1_nc (ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+ & (0.d0,1.d0) * qq (ih, jh, nt) * & alphadk_nc(jkb, is, ibnd, ipol) * & uact (mu + ipol) ps2_nc(ikb,is,ipol,ibnd)= & ps2_nc(ikb,is,ipol,ibnd)+ & qq(ih,jh,nt)*becp2_nc(jkb, is, ibnd)* & uact (mu + ipol) * tpiba ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & dpqq(ih,jh,jpol,nt) * & alphap(ipol, kpoint)%nc(jkb, is, ibnd)* & uact (mu + ipol) ps2_nc(ikb,is,ipol,ibnd)= & ps2_nc(ikb,is,ipol,ibnd) + & dpqq(ih,jh,jpol,nt)*(0.d0,-1.d0)* & becp1(kpoint)%nc(jkb, is, ibnd)* & uact (mu + ipol) * tpiba enddo endif else ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & (0.d0,1.d0) * qq (ih, jh, nt) * & alphadk(jkb, ibnd, ipol) * & uact (mu + ipol) ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & qq (ih, jh, nt) * & becp2(jkb, ibnd) * & uact (mu + ipol) * tpiba ! ! and here the part of the matrix K(r) ! ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & dpqq(ih,jh,jpol,nt) * & alphap(ipol, kpoint)%k(jkb, ibnd) * & uact (mu + ipol) ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + & dpqq(ih,jh,jpol,nt)*(0.d0,-1.d0)* & becp1(kpoint)%k(jkb, ibnd) * & uact (mu + ipol) * tpiba endif enddo enddo enddo enddo endif ijkb0=ijkb0+nh(nt) endif enddo enddo #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds4') call start_clock('add_dkmds5') #endif ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npwq, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx) else call zgemm ('N', 'N', npwq, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx) ! dvpsi = matmul(vkb, ps1) + dvpsi endif endif #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds5') call start_clock('add_dkmds6') #endif ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. do ibnd = 1, nbnd if (noncolin) then ok = ok .or. (abs(ps2_nc(ikb,1,ipol,ibnd)).gt.eps ) & .or. (abs(ps2_nc(ikb,2,ipol,ibnd)).gt.eps ) else ok = ok.or. (abs (ps2 (ikb, ipol, ibnd)).gt.eps ) endif enddo if (ok) then do ig = 1, npw igg = igkq (ig) aux (ig) = vkb(ig, ikb) * (xk(ipol, kpoint) + g(ipol, igg) ) enddo do ibnd = 1, nbnd if (noncolin) then dvpsi(1:npw,ibnd) = ps2_nc(ikb,1,ipol,ibnd) * aux(1:npw) + & dvpsi(1:npw,ibnd) dvpsi(npwx+1:npwx+npw,ibnd)=ps2_nc(ikb,2,ipol,ibnd) & * aux(1:npw)+dvpsi(npwx+1:npwx+npw,ibnd) else dvpsi(1:npw,ibnd) = ps2(ikb,ipol,ibnd) * aux(1:npw) + & dvpsi(1:npw,ibnd) endif enddo endif enddo enddo deallocate (aux) deallocate(aux1) if (noncolin) then if (allocated(ps1_nc)) deallocate(ps1_nc) if (allocated(ps2_nc)) deallocate(ps2_nc) if (allocated(alphadk_nc)) deallocate (alphadk_nc) if (allocated(becp2_nc)) deallocate (becp2_nc) else if (allocated(ps1)) deallocate(ps1) if (allocated(ps2)) deallocate(ps2) if (allocated(alphadk)) deallocate (alphadk) if (allocated(becp2)) deallocate (becp2) end if #ifdef TIMING_ADD_DKMDS call stop_clock('add_dkmds6') call stop_clock('add_dkmds') #endif return end subroutine add_dkmds PHonon/PH/drhodvus.f900000644000175000017500000001055112341332530013022 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine drhodvus (irr, imode0, dvscfin, npe) !----------------------------------------------------------------------- ! ! This subroutine calculates the term of the dynamical matrix ! which comes from the interaction of the change of the self ! consistent potential with the change of the charge density ! at fixed wavefunctions. ! See Eq.B36 of PRB 64, 235118 (2001). ! In the PAW case this part of the dynamical matrix has an additional ! contribution. ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp=>nsp, ityp USE cell_base, ONLY : omega USE ions_base, ONLY : nat USE fft_base, ONLY : dfftp USE uspp, ONLY : okvan USE io_global, ONLY : stdout USE buffers, ONLY : get_buffer USE uspp_param, ONLY : upf, nh USE paw_variables, ONLY : okpaw USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : npert, nirr, u USE dynmat, ONLY : dyn, dyn_rec USE phus, ONLY : becsumort, int3_paw USE units_ph, ONLY : iudrhous, lrdrhous USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none integer :: irr, imode0, npe ! input: the irreducible representation ! input: starting position of this represe ! input: the number of perturbations complex(DP) :: dvscfin (dfftp%nnr, nspin_mag, npe) ! input: the change of V_Hxc integer :: ipert, irr1, mode0, mu, is, nu_i, nu_j, nrtot, & ih, jh, ijh, na, nt ! counters ! mode0: starting position of the represention ! nrtot: the total number of mesh points complex(DP) :: dyn1 (3 * nat, 3 * nat) ! the dynamical matrix complex(DP), allocatable :: drhous (:,:) ! the change of the charge complex(DP), external :: zdotc if (.not.okvan) then dyn_rec=(0.0_DP,0.0_DP) return endif call start_clock ('drhodvus') allocate (drhous ( dfftp%nnr, nspin_mag)) dyn1 (:,:) = (0.d0, 0.d0) nrtot = dfftp%nr1 * dfftp%nr2 * dfftp%nr3 mode0 = 0 do irr1 = 1, nirr do ipert = 1, npert (irr1) nu_j = mode0 + ipert call get_buffer (drhous, lrdrhous, iudrhous, nu_j) do mu = 1, npert (irr) nu_i = imode0 + mu dyn1 (nu_i, nu_j) = dyn1 (nu_i, nu_j) + & zdotc (dfftp%nnr*nspin_mag,dvscfin(1,1,mu),1,drhous, 1) & * omega / DBLE (nrtot) enddo enddo mode0 = mode0 + npert (irr1) enddo deallocate (drhous) ! ! collect contributions from all pools (sum over k-points) ! call mp_sum ( dyn1, inter_pool_comm ) call mp_sum ( dyn1, intra_bgrp_comm ) ! ! PAW contribution: this part of the dynamical matrix is present only ! with PAW. PAW and US dynamical matrices differ only at this point. ! IF (okpaw) THEN mode0 = 0 do irr1 = 1, nirr do ipert = 1, npert (irr1) nu_j = mode0 + ipert do mu = 1, npert (irr) nu_i = imode0 + mu do nt=1,ntyp if (upf(nt)%tpawp) then ijh=0 do ih=1,nh(nt) do jh=ih,nh(nt) ijh=ijh+1 do na=1,nat if (ityp(na)==nt) then do is = 1, nspin_mag dyn1(nu_i,nu_j)=dyn1(nu_i,nu_j)+ & CONJG(int3_paw(ih,jh,mu,na,is))* & becsumort(ijh,na,is,nu_j) enddo endif enddo enddo enddo endif enddo enddo enddo mode0 = mode0 + npert (irr1) enddo endif ! WRITE( stdout,*) 'drhodvus dyn1, dyn' ! call tra_write_matrix('drhodvus dyn1',dyn1,u,nat) ! call tra_write_matrix('drhodvus dyn',dyn,u,nat) ! call stop_ph(.true.) dyn (:,:) = dyn (:,:) + dyn1 (:,:) dyn_rec(:,:) = dyn1(:,:) call stop_clock ('drhodvus') return end subroutine drhodvus PHonon/PH/symdvscf.f900000644000175000017500000001072312341332530013023 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !--------------------------------------------------------------------- subroutine symdvscf (nper, irr, dvtosym) !--------------------------------------------------------------------- ! symmetrize the self-consistent potential of the perturbations ! belonging to an irreducible representation ! USE kinds, only : DP USE constants, ONLY: tpi USE fft_base, ONLY: dfftp USE cell_base, ONLY : at USE symm_base, ONLY : s, ftau USE noncollin_module, ONLY : nspin_lsda, nspin_mag USE modes, ONLY : minus_q, irotmq, nsymq, gi, t, tmq, gimq implicit none integer :: nper, irr ! the number of perturbations ! the representation under conside complex(DP) :: dvtosym (dfftp%nr1x, dfftp%nr2x, dfftp%nr3x, nspin_mag, nper) ! the potential to be symmetrized integer :: is, ri, rj, rk, i, j, k, ipert, jpert, ipol, isym, & irot ! counters real(DP) :: gf(3), n(3) ! temp variables complex(DP), allocatable :: dvsym (:,:,:,:) ! the symmetrized potential complex(DP) :: aux2, term (3, 48), phase (48) ! auxiliary space ! the multiplication factor ! the phase factor if (nsymq == 1.and. (.not.minus_q) ) return call start_clock ('symdvscf') allocate (dvsym( dfftp%nr1x , dfftp%nr2x , dfftp%nr3x , nper)) ! ! if necessary we symmetrize with respect to S(irotmq)*q = -q + Gi ! n(1) = tpi / DBLE (dfftp%nr1) n(2) = tpi / DBLE (dfftp%nr2) n(3) = tpi / DBLE (dfftp%nr3) if (minus_q) then gf(:) = gimq (1) * at (1, :) * n(:) + & gimq (2) * at (2, :) * n(:) + & gimq (3) * at (3, :) * n(:) term (:, 1) = CMPLX(cos (gf (:) ), sin (gf (:) ) ,kind=DP) do is = 1, nspin_lsda phase (1) = (1.d0, 0.d0) do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 CALL ruotaijk (s(1,1,irotmq), ftau(1,irotmq), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) do ipert = 1, nper aux2 = (0.d0, 0.d0) do jpert = 1, nper aux2 = aux2 + tmq (jpert, ipert, irr) * & dvtosym (ri, rj, rk, is, jpert) * phase (1) enddo dvsym (i, j, k, ipert) = (dvtosym (i, j, k, is, ipert) +& CONJG(aux2) ) * 0.5d0 enddo phase (1) = phase (1) * term (1, 1) enddo phase (1) = phase (1) * term (2, 1) enddo phase (1) = phase (1) * term (3, 1) enddo do ipert = 1, nper dvtosym(:, :, :, is, ipert) = dvsym (:, :, :, ipert) enddo enddo endif ! ! Here we symmetrize with respect to the small group of q ! do isym = 1, nsymq gf(:) = gi (1,isym) * at (1, :) * n(:) + & gi (2,isym) * at (2, :) * n(:) + & gi (3,isym) * at (3, :) * n(:) term (:, isym) = CMPLX(cos (gf (:) ), sin (gf (:) ) ,kind=DP) enddo do is = 1, nspin_lsda dvsym(:,:,:,:) = (0.d0, 0.d0) do isym = 1, nsymq phase (isym) = (1.d0, 0.d0) enddo do k = 1, dfftp%nr3 do j = 1, dfftp%nr2 do i = 1, dfftp%nr1 do isym = 1, nsymq irot = isym CALL ruotaijk (s(1,1,irot), ftau(1,irot), i, j, k, & dfftp%nr1, dfftp%nr2, dfftp%nr3, ri, rj, rk) do ipert = 1, nper do jpert = 1, nper dvsym (i, j, k, ipert) = dvsym (i, j, k, ipert) + & t (jpert, ipert, irot, irr) * & dvtosym (ri, rj, rk, is, jpert) * phase (isym) enddo enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (1, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (2, isym) enddo enddo do isym = 1, nsymq phase (isym) = phase (isym) * term (3, isym) enddo enddo do ipert = 1, nper dvtosym(:,:,:,is,ipert) = dvsym(:,:,:,ipert) / DBLE (nsymq) enddo enddo deallocate (dvsym) call stop_clock ('symdvscf') return end subroutine symdvscf PHonon/PH/generate_effective_charges_c.f900000644000175000017500000000500012341332530016765 0ustar mbamba! ! Copyright (C) 2003-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine generate_effective_charges_c & (nat, nsym, s, invs, irt, at, bg, n_diff_sites, equiv_atoms, & has_equivalent, asr, nasr, zv, ityp, ntyp, atm, zstar) !----------------------------------------------------------------------- ! ! generate all effective charges ! USE io_global, ONLY : stdout USE kinds, only : DP USE symme, only : crys_to_cart implicit none integer :: nat, nsym, n_diff_sites, irt(48,nat), equiv_atoms(nat,nat),& s(3,3,48), invs(48), has_equivalent(nat), nasr logical :: asr integer :: isym, na, ni, sni, i, j, k, l integer :: ityp(nat), ntyp real(DP) :: zstar(3,3,nat), at(3,3), bg(3,3), sumz, zv(ntyp) logical :: done(nat), no_equivalent_atoms character(3) :: atm(ntyp) ! no_equivalent_atoms=.true. do na = 1,nat no_equivalent_atoms = no_equivalent_atoms .and. has_equivalent(na).eq.0 end do if (no_equivalent_atoms) goto 100 ! ! zstar in input is in crystal axis ! do na = 1,nat if (has_equivalent(na).eq.0 ) then done(na)=.true. else zstar(:,:,na) = 0.d0 done(na)=.false. end if end do ! do isym = 1,nsym do na = 1,n_diff_sites ni = equiv_atoms(na,1) sni = irt(isym,ni) if ( .not.done(sni) ) then do i = 1,3 do j = 1,3 do k = 1,3 do l = 1,3 zstar(i,j,sni) = zstar(i,j,sni) + & s(i,k,invs(isym))*s(j,l,invs(isym))*zstar(k,l,ni) end do end do end do end do done(sni)=.true. end if end do end do 100 continue ! ! return to Cartesian axis ! do na = 1,nat call crys_to_cart ( zstar(:,:,na) ) end do ! ! add the diagonal part ! do i = 1, 3 do na = 1, nat zstar(i, i, na) = zstar (i, i, na) + zv (ityp (na) ) enddo enddo IF (asr.AND.nasr>0) THEN DO i=1,3 DO j=1,3 sumz=0.0_DP DO na=1,nat IF (na.ne.nasr) sumz=sumz+zstar(i,j,na) ENDDO zstar(i,j,nasr)=-sumz ENDDO ENDDO ENDIF ! return end subroutine generate_effective_charges_c PHonon/PH/write_matrix.f900000644000175000017500000000154212341332530013702 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine write_matrix (alpha, wdyn, nat) !----------------------------------------------------------------------- USE io_global, ONLY : stdout USE kinds, only : DP implicit none integer :: i, j, na, nb, nat complex(DP) :: wdyn (3, 3, nat, nat) character (len=*) :: alpha WRITE( stdout, '(a)') alpha do na = 1, nat do nb = 1, nat WRITE( stdout, '(2i4)') na, nb do i = 1, 3 WRITE( stdout, '(6f10.5)') (wdyn (i, j, na, nb) , j = 1, 3) enddo enddo enddo return end subroutine write_matrix PHonon/PH/allocate_pert.f900000644000175000017500000000264512341332530014007 0ustar mbamba! ! Copyright (C) 2001-2009 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine allocate_pert() !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities depending on the ! maximum number of perturbations npertx ! USE ions_base, ONLY : nat USE modes, ONLY : npertx, t, tmq implicit none ! ! allocate space for the quantities with dimensions that depend ! on the maximum number of perturbations ! ALLOCATE ( t ( npertx, npertx, 48, 3 * nat ) ) ALLOCATE ( tmq ( npertx, npertx, 3 * nat ) ) RETURN END SUBROUTINE allocate_pert !----------------------------------------------------------------------- subroutine deallocate_pert() !----------------------------------------------------------------------- ! ! dynamical allocation of arrays: quantities depending on the ! maximum number of perturbations npertx ! USE modes, ONLY : t, tmq IMPLICIT NONE ! ! allocate space for the quantities with dimensions that depend ! on the maximum number of perturbations ! IF (ASSOCIATED(t)) DEALLOCATE ( t ) IF (ASSOCIATED(tmq)) DEALLOCATE ( tmq ) RETURN END SUBROUTINE deallocate_pert PHonon/PH/write_modes.f900000644000175000017500000000311112341332530013477 0ustar mbamba! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE write_modes_out(irr, imode0) ! ! This routine writes the displacements on the representation irr that ! starts at mode imode0 ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE modes, ONLY : u, npert USE io_global, ONLY : stdout IMPLICIT NONE INTEGER, INTENT(IN) :: imode0, irr INTEGER :: mu, nu WRITE( stdout, '(5x,"Irreps are as follows:",/)') IF (npert (irr) .eq.1) THEN WRITE( stdout, '(20x," mode # ",i3)') imode0 + 1 WRITE( stdout, '(20x," (",2f10.5," ) ")') ( (u (mu, nu) ,& &nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ELSEIF (npert (irr) .eq.2) THEN WRITE( stdout, '(2(10x," mode # ",i3,16x))') imode0 + 1, & imode0 + 2 WRITE( stdout, '(2(10x," (",2f10.5," ) "))') ( (u (mu, nu) , nu & &= imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ELSEIF (npert (irr) .eq.3) THEN WRITE( stdout, '(4x,3(" mode # ",i3,13x))') imode0 + 1, imode0 & + 2, imode0 + 3 WRITE( stdout, '((5x,3("(",2f10.5," ) ")))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ELSE WRITE( stdout, '(4x,4(" mode # ",i3,13x))') imode0 + 1, imode0 & + 2, imode0 + 4 WRITE( stdout, '((5x,4("(",2f10.5," ) ")))') ( (u (mu, nu) , & nu = imode0 + 1, imode0 + npert (irr) ) , mu = 1, 3 * nat) ENDIF RETURN END SUBROUTINE write_modes_out PHonon/PH/dv_of_drho.f900000644000175000017500000001127212341332530013276 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dv_of_drho (mode, dvscf, add_nlcc) !----------------------------------------------------------------------- ! ! This routine computes the change of the self consistent potential ! due to the perturbation. ! USE kinds, ONLY : DP USE constants, ONLY : e2, fpi USE fft_base, ONLY: dfftp USE fft_interfaces, ONLY: fwfft, invfft USE gvect, ONLY : nl, ngm, g,nlm USE cell_base, ONLY : alat, tpiba2 USE noncollin_module, ONLY : nspin_lsda, nspin_mag, nspin_gga USE funct, ONLY : dft_is_gradient USE scf, ONLY : rho, rho_core USE eqv, ONLY : dmuxc USE nlcc_ph, ONLY : nlcc_any USE qpoint, ONLY : xq USE gc_ph, ONLY : grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s USE control_ph, ONLY : lrpa USE control_flags, only : gamma_only !OBM: gamma_only is disregarded for phonon calculations, TDDFPT purposes only implicit none integer :: mode ! input: the mode to do complex(DP), intent(inout):: dvscf (dfftp%nnr, nspin_mag) ! input: the change of the charge, ! output: change of the potential logical :: add_nlcc ! input: if true add core charge integer :: ir, is, is1, ig ! counter on r vectors ! counter on spin polarizations ! counter on g vectors real(DP) :: qg2, fac ! the modulus of (q+G)^2 ! the structure factor complex(DP), allocatable :: dvaux (:,:), drhoc (:) ! the change of the core charge complex(DP), allocatable :: dvhart (:,:) !required in gamma_only call start_clock ('dv_of_drho') allocate (dvaux( dfftp%nnr, nspin_mag)) dvaux (:,:) = (0.d0, 0.d0) if (add_nlcc) allocate (drhoc( dfftp%nnr)) ! ! the exchange-correlation contribution is computed in real space ! if (lrpa) goto 111 fac = 1.d0 / DBLE (nspin_lsda) if (nlcc_any.and.add_nlcc) then if (mode > 0) call addcore (mode, drhoc) do is = 1, nspin_lsda rho%of_r(:, is) = rho%of_r(:, is) + fac * rho_core (:) dvscf(:, is) = dvscf(:, is) + fac * drhoc (:) enddo endif do is = 1, nspin_mag do is1 = 1, nspin_mag do ir = 1, dfftp%nnr dvaux(ir,is) = dvaux(ir,is) + dmuxc(ir,is,is1) * dvscf(ir,is1) enddo enddo enddo ! ! add gradient correction to xc, NB: if nlcc is true we need to add here ! its contribution. grho contains already the core charge ! if ( dft_is_gradient() ) call dgradcorr & (rho%of_r, grho, dvxc_rr, dvxc_sr, dvxc_ss, dvxc_s, xq, & dvscf, dfftp%nnr, nspin_mag, nspin_gga, nl, ngm, g, alat, dvaux) if (nlcc_any.and.add_nlcc) then do is = 1, nspin_lsda rho%of_r(:, is) = rho%of_r(:, is) - fac * rho_core (:) dvscf(:, is) = dvscf(:, is) - fac * drhoc (:) enddo endif 111 continue ! ! copy the total (up+down) delta rho in dvscf(*,1) and go to G-space ! if (nspin_mag == 2) then dvscf(:,1) = dvscf(:,1) + dvscf(:,2) end if ! CALL fwfft ('Dense', dvscf(:,1), dfftp) ! ! hartree contribution is computed in reciprocal space ! if (gamma_only) then allocate(dvhart(dfftp%nnr,nspin_mag)) dvhart(:,:) = (0.d0,0.d0) do is = 1, nspin_lsda do ig = 1, ngm qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2 if (qg2 > 1.d-8) then dvhart(nl(ig),is) = e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) dvhart(nlm(ig),is)=conjg(dvhart(nl(ig),is)) endif enddo ! ! and transformed back to real space ! CALL invfft ('Dense', dvhart (:, is), dfftp) enddo ! ! at the end the two contributes are added dvscf = dvaux + dvhart !OBM : Again not totally convinced about this trimming. !dvscf (:,:) = cmplx(DBLE(dvscf(:,:)),0.0d0,dp) deallocate(dvhart) else do is = 1, nspin_lsda CALL fwfft ('Dense', dvaux (:, is), dfftp) do ig = 1, ngm qg2 = (g(1,ig)+xq(1))**2 + (g(2,ig)+xq(2))**2 + (g(3,ig)+xq(3))**2 if (qg2 > 1.d-8) then dvaux(nl(ig),is) = dvaux(nl(ig),is) + & e2 * fpi * dvscf(nl(ig),1) / (tpiba2 * qg2) endif enddo ! ! and transformed back to real space ! CALL invfft ('Dense', dvaux (:, is), dfftp) enddo ! ! at the end the two contributes are added dvscf (:,:) = dvaux (:,:) endif ! if (add_nlcc) deallocate (drhoc) deallocate (dvaux) call stop_clock ('dv_of_drho') return end subroutine dv_of_drho PHonon/PH/allocate_part.f900000644000175000017500000000174212341332530014000 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine allocate_part ( nat ) !----------------------------------------------------------------------- ! ! dynamical allocation of arrays for the control of partial computation ! of the dynamical matrix ! USE partial, ONLY : comp_irr, done_irr, atomo USE el_phon, ONLY : comp_elph, done_elph, elph IMPLICIT NONE INTEGER, INTENT(IN) :: nat ! ! allocate space for several arrays which control the run ! allocate (comp_irr ( 0:3 * nat)) allocate (done_irr ( 0:3 * nat)) IF (elph) THEN allocate (comp_elph (1:3 * nat)) allocate (done_elph (1:3 * nat)) ENDIF allocate (atomo ( nat)) atomo(:) = 0 return end subroutine allocate_part PHonon/PH/find_mode_sym.f900000644000175000017500000002402512341332530014001 0ustar mbamba! ! Copyright (C) 2006-2011 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE find_mode_sym_new (u, w2, tau, nat, nsym, sr, irt, xq, & rtau, amass, ntyp, ityp, flag, lmolecule, lstop, num_rap_mode, ierr) ! ! This subroutine finds the irreducible representations which give ! the transformation properties of eigenvectors of the dynamical ! matrix. It does NOT work at zone border in non symmorphic space groups. ! if flag=1 the true displacements are given in input, otherwise the ! eigenvalues of the dynamical matrix are given. ! The output of this routine is only num_rap_mode, the number of ! the irreducible representation for each mode. ! error conditions: ! num_rap_mode(i)= 0 ! the routine could not determine mode symmetry ! ! USE io_global, ONLY : stdout USE kinds, ONLY : DP USE constants, ONLY : amu_ry, RY_TO_CMM1 USE rap_point_group, ONLY : code_group, nclass, nelem, elem, which_irr, & char_mat, name_rap, name_class, gname, ir_ram USE rap_point_group_is, ONLY : gname_is IMPLICIT NONE INTEGER, INTENT(OUT) :: num_rap_mode ( 3 * nat ) INTEGER, INTENT(IN) :: & nat, & ! number of atoms nsym, & ! number of symmetries flag, & ! if 1 u are displacements, if 0 u are eigenvectors ntyp, & ! number of atomic types ityp(nat), & ! the type of each atom irt(48,nat) ! the rotated of each atom INTEGER, INTENT(OUT) :: ierr ! 0 if the routine determined mode symmetry REAL(DP), INTENT(IN) :: & xq(3), & ! the q vector of the modes tau(3,nat), & ! the atomic coordinates rtau(3,48,nat), & ! the R vector for each rotated atom amass(ntyp), & ! the mass of the atoms w2(3*nat), & ! the square of the frequencies sr(3,3,48) ! the rotation matrices in real space. COMPLEX(DP), INTENT(IN) :: & u(3*nat, 3*nat) ! The eigenvectors or the displacement pattern LOGICAL, INTENT(IN) :: lmolecule, & ! if .true. these are eigenvalues of an ! isolated system and do not find the ! symmetry of the first six eigenvectors, ! or five for a linear molecule. lstop ! if .true. the routine stops if it ! does not understand the symmetry of a ! mode REAL(DP), PARAMETER :: eps=1.d-5 INTEGER :: & ngroup, & ! number of different frequencies groups nmodes, & ! number of modes imode, & ! counter on modes igroup, & ! counter on groups nu_i, mu, & ! counters on modes irot, & ! select a rotation irap, & ! counter on representations iclass, & ! counter on classes na, & ! counter on atoms i ! generic counter INTEGER, ALLOCATABLE :: istart(:), dim_rap(:) COMPLEX(DP) :: times ! safe dimension ! in case of accidental degeneracy COMPLEX(DP), EXTERNAL :: zdotc REAL(DP), ALLOCATABLE :: w1(:) COMPLEX(DP), ALLOCATABLE :: rmode(:), trace(:,:), z(:,:) LOGICAL :: is_linear INTEGER :: counter, counter_s ! ! Divide the modes on the basis of the mode degeneracy. ! ierr=0 num_rap_mode=0 nmodes=3*nat ALLOCATE(istart(nmodes+1)) ALLOCATE(dim_rap(nmodes)) ALLOCATE(z(nmodes,nmodes)) ALLOCATE(w1(nmodes)) ALLOCATE(rmode(nmodes)) ALLOCATE(trace(48,nmodes)) IF (flag==1) THEN ! ! Find the eigenvalues of the dynmaical matrix ! Note that amass is in amu; amu_ry converts it to Ry au ! DO nu_i = 1, nmodes DO mu = 1, nmodes na = (mu - 1) / 3 + 1 z (mu, nu_i) = u (mu, nu_i) * SQRT (amu_ry*amass (ityp (na) ) ) END DO END DO ELSE z=u ENDIF ! ! Compute the mode frequency in cm-1. Two modes are considered degenerate ! if their frequency is lower 0.05 cm-1 ! w1(:)=SIGN(SQRT(ABS(w2(:)))*RY_TO_CMM1,w2(:)) ngroup=1 istart(ngroup)=1 ! ! The symmetry of these modes is not computed ! IF (lmolecule) THEN istart(1)=7 IF(is_linear(nat,tau)) istart(1)=6 ENDIF ! ! The other modes are divided into groups of degenerate modes ! DO imode=istart(1)+1,nmodes IF (ABS(w1(imode)-w1(imode-1)) > 5.0d-2) THEN ngroup=ngroup+1 istart(ngroup)=imode END IF END DO istart(ngroup+1)=nmodes+1 ! ! Find the character of one symmetry operation per class ! DO igroup=1,ngroup dim_rap(igroup)=istart(igroup+1)-istart(igroup) DO iclass=1,nclass irot=elem(1,iclass) trace(iclass,igroup)=(0.d0,0.d0) DO i=1,dim_rap(igroup) nu_i=istart(igroup)+i-1 CALL rotate_mod(z(1,nu_i),rmode,sr(1,1,irot),irt,rtau,xq,nat,irot) trace(iclass,igroup)=trace(iclass,igroup) + & zdotc(3*nat,z(1,nu_i),1,rmode,1) END DO ! write(6,*) 'group,class',igroup, iclass, trace(iclass,igroup) END DO END DO ! ! And now use the character table to identify the symmetry representation ! of each group of modes ! DO igroup=1,ngroup counter=istart(igroup) ! ! If the frequency is so small probably it has not been calculated. ! This value ! IF (ABS(w1(counter))<1.d-3) CYCLE DO irap=1,nclass times=(0.d0,0.d0) DO iclass=1,nclass times=times+CONJG(trace(iclass,igroup))*char_mat(irap, & which_irr(iclass))*nelem(iclass) ! write(6,*) igroup, irap, iclass, which_irr(iclass) ENDDO times=times/nsym ! ! times must be a positive integer or zero, otherwise some error occured ! somewhere ! IF ((ABS(NINT(ABS(DBLE(times)))-DBLE(times)) > 1.d-4).OR. & (ABS(AIMAG(times)) > eps) ) THEN IF (lstop) THEN CALL errore('find_mode_sym','unknown mode symmetry',1) ELSE counter=counter + dim_rap(igroup)-1 ierr=1 ENDIF ELSE ! ! If the code arrives here, no error occured and we can set the mode ! symmetry for all the modes of the group ! IF (ABS(times) > eps) THEN IF (ABS(NINT(DBLE(times))-DBLE(times)) < 1.d-4) THEN counter_s=counter DO imode=counter_s, counter_s+NINT(DBLE(times))*& NINT(DBLE(char_mat(irap,1)))-1 num_rap_mode(imode) = irap counter=counter+1 ENDDO END IF END IF END IF END DO END DO 100 CONTINUE DEALLOCATE(trace) DEALLOCATE(z) DEALLOCATE(w1) DEALLOCATE(rmode) DEALLOCATE(dim_rap) DEALLOCATE(istart) RETURN END SUBROUTINE find_mode_sym_new SUBROUTINE rotate_mod(mode,rmode,sr,irt,rtau,xq,nat,irot) USE kinds, ONLY : DP USE constants, ONLY: tpi IMPLICIT NONE INTEGER :: nat, irot, irt(48,nat) COMPLEX(DP) :: mode(3*nat), rmode(3*nat), phase REAL(DP) :: sr(3,3), rtau(3,48,nat), xq(3), arg INTEGER :: na, nb, ipol, kpol, mu_i, mu_k rmode=(0.d0,0.d0) DO na=1,nat nb=irt(irot,na) arg = ( xq(1)*rtau(1,irot,na) + xq(2)*rtau(2,irot,na)+ & xq(3)*rtau(3,irot,na) ) * tpi phase = CMPLX(cos(arg), sin(arg), kind=DP) DO ipol=1,3 mu_i=3*(na-1)+ipol DO kpol=1,3 mu_k=3*(nb-1)+kpol rmode(mu_i)=rmode(mu_i) + sr(kpol,ipol)*mode(mu_k)*phase END DO END DO END DO RETURN END SUBROUTINE rotate_mod FUNCTION is_linear(nat,tau) ! ! This function is true if the nat atoms are all on the same line ! USE kinds, ONLY : DP IMPLICIT NONE LOGICAL :: is_linear INTEGER, INTENT(IN) :: nat REAL(DP), INTENT(IN) :: tau(3,nat) REAL(DP) :: u(3), v(3), umod, vmod INTEGER :: na is_linear=.TRUE. IF (nat<=2) RETURN u(:)=tau(:,2)-tau(:,1) umod=sqrt(u(1)**2+u(2)**2+u(3)**2) DO na=3,nat v(:)=tau(:,na)-tau(:,1) vmod=sqrt(v(1)**2+v(2)**2+v(3)**2) is_linear=is_linear.AND.(abs(1.0_DP- & abs(u(1)*v(1)+u(2)*v(2)+u(3)*v(3))/umod/vmod)<1.d-4) ENDDO RETURN END FUNCTION is_linear SUBROUTINE print_mode_sym(w2, num_rap_mode, lir) ! ! This routine prints the eigenvalues of the dynamical matrix and the ! symmetry of their eigenvectors. If lir is true it writes also ! which modes are infrared and/or raman active. ! USE kinds, ONLY : DP USE constants, ONLY : ry_to_cmm1 USE noncollin_module, ONLY : nspin_mag USE ions_base, ONLY : nat USE io_global, ONLY : stdout USE rap_point_group, ONLY : char_mat, name_rap, gname, ir_ram USE rap_point_group_is, ONLY : gname_is IMPLICIT NONE REAL(DP), INTENT(IN) :: w2( 3*nat ) INTEGER, INTENT(IN) :: num_rap_mode( 3*nat ) LOGICAL, INTENT(IN) :: lir REAL(DP) :: w1( 3*nat ) INTEGER :: next, irap, imode CHARACTER(LEN=3) :: cdum ! ! Transform the frequencies to cm^-1 ! w1(:)=SIGN(SQRT(ABS(w2(:)))*ry_to_cmm1,w2(:)) ! ! prints the name of the point group ! IF ( nspin_mag == 4 ) THEN WRITE(stdout, & '(/,5x,"Mode symmetry, ",a11," [",a11,"] magnetic point group:",/)') & gname, gname_is ELSE WRITE(stdout,'(/,5x,"Mode symmetry, ",a11," point group:",/)') gname END IF ! ! for each mode, or group of degenerate modes, writes the name of the ! irreducible representation ! next=0 DO imode = 1, 3 * nat IF ( imode < next .OR. ABS(w1(imode)) < 1.d-3 ) CYCLE IF (num_rap_mode(imode) == 0) THEN WRITE(stdout,'(5x,"freq (",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x, "--> ?")') imode, imode, w1(imode) ELSE irap=num_rap_mode(imode) next = imode + NINT(DBLE(char_mat(irap,1))) cdum=" " IF (lir) cdum=TRIM(ir_ram(irap)) WRITE(stdout,'(5x,"freq (",i3," -",i3,") = ",f12.1,2x,"[cm-1]",3x,"--> ",a19)') & imode, next-1, w1(imode), name_rap(irap)//" "//cdum ENDIF ENDDO RETURN END SUBROUTINE print_mode_sym PHonon/PH/add_for_charges.f900000644000175000017500000002111112341332530014250 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------- subroutine add_for_charges (ik, uact) !----------===============----------------------------------------------- ! ! This subroutine calculates dS/du P_c [x, H-eS] |psi> ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE cell_base, ONLY : tpiba USE gvect, ONLY : g USE lsda_mod, ONLY: lsda, current_spin, isk USE klist, ONLY : xk USE spin_orb, ONLY : lspinorb USE uspp, ONLY : nkb, qq, qq_so, vkb USE wvfct, ONLY : npwx, npw, nbnd, igk USE becmod, ONLY: calbec, bec_type, allocate_bec_type, deallocate_bec_type USE noncollin_module, ONLY : noncolin, npol USE uspp_param, only: nh USE eqv, ONLY : dvpsi, dpsi USE qpoint, ONLY : igkq USE control_ph, ONLY : lgamma implicit none ! ! The dummy variables ! integer :: ik, mode ! input: the k point ! input: the actual perturbation complex(DP) :: uact (3 * nat) ! input: the pattern of displacements ! ! And the local variables ! integer :: na, nb, mu, nu, ikk, ikq, ig, igg, nt, ibnd, ijkb0, & ikb, jkb, ih, jh, ipol, is, js, ijs ! counter on atoms ! counter on modes ! the point k ! the point k+q ! counter on G vectors ! auxiliary counter on G vectors ! counter on atomic types ! counter on bands ! auxiliary variable for counting ! counter on becp functions ! counter on becp functions ! counter on n index ! counter on m index ! counter on polarizations real(DP), parameter :: eps = 1.d-12 complex(DP), allocatable :: ps1 (:,:), ps2 (:,:,:), aux (:) complex(DP), allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:) ! the scalar product ! the scalar product ! a mesh space for psi TYPE(bec_type) :: bedp, alphapp(3) complex(DP), allocatable :: aux1(:,:) logical :: ok ! used to save time allocate (aux ( npwx)) allocate (aux1( npwx*npol, nbnd)) CALL allocate_bec_type(nkb,nbnd,bedp) DO ipol=1,3 CALL allocate_bec_type(nkb,nbnd,alphapp(ipol)) ENDDO IF (noncolin) THEN allocate (ps1_nc ( nkb, npol, nbnd)) allocate (ps2_nc ( nkb, npol, nbnd , 3)) ELSE allocate (ps1 ( nkb , nbnd)) allocate (ps2 ( nkb , nbnd , 3)) ENDIF if (lgamma) then ikk = ik ikq = ik else call infomsg ('add_for_charges', 'called for lgamma .eq. false') endif if (lsda) current_spin = isk (ikk) ! ! we first compute the coefficients of the vectors ! if (noncolin) then ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) bedp%nc = (0.d0,0.d0) DO ipol=1,3 alphapp(ipol)%nc = (0.d0,0.d0) END DO else ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) bedp%k = (0.d0,0.d0) DO ipol=1,3 alphapp(ipol)%k = (0.d0,0.d0) END DO endif aux1 = (0.d0, 0.d0) ! ! first we calculate the products of the beta functions with dpsi ! CALL calbec (npw, vkb, dpsi, bedp) do ipol = 1, 3 aux1=(0.d0,0.d0) do ibnd = 1, nbnd do ig = 1, npw aux1 (ig, ibnd) = dpsi(ig,ibnd) * & tpiba * (0.d0,1.d0) * & ( xk(ipol,ikk) + g(ipol,igk(ig)) ) enddo if (noncolin) then do ig = 1, npw aux1 (ig+npwx, ibnd) = dpsi(ig+npwx,ibnd) * & tpiba * (0.d0,1.d0) * & ( xk(ipol,ikk) + g(ipol,igk(ig)) ) enddo endif enddo CALL calbec ( npw, vkb, aux1, alphapp(ipol) ) enddo ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) .eq.nt) then mu = 3 * (na - 1) if ( abs (uact (mu + 1) ) + & abs (uact (mu + 2) ) + & abs (uact (mu + 3) ) > eps) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh do ipol = 1, 3 do ibnd = 1, nbnd if (noncolin) then if (lspinorb) then ijs=0 DO is=1,npol DO js=1,npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd)+& (qq_so (ih, jh, ijs, nt) * & alphapp(ipol)%nc(jkb,js,ibnd))* & uact (mu + ipol) ps2_nc(ikb,is,ibnd,ipol)= & ps2_nc(ikb,is,ibnd,ipol) + & (qq_so (ih, jh, ijs, nt) * & bedp%nc (jkb, js, ibnd))*(0.d0,-1.d0)* & uact (mu + ipol) * tpiba ENDDO ENDDO else do is=1,npol ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & qq (ih, jh, nt) * & alphapp(ipol)%nc(jkb, is, ibnd) * & uact (mu + ipol) ps2_nc(ikb,is,ibnd,ipol)= & ps2_nc(ikb,is, ibnd, ipol) + & qq (ih, jh, nt) * (0.d0, -1.d0) * & bedp%nc (jkb, is, ibnd) * & uact (mu + ipol) * tpiba end do endif else ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & qq (ih, jh, nt)*alphapp(ipol)%k(jkb, ibnd)* & uact (mu + ipol) ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & qq (ih, jh, nt) * (0.d0, -1.d0) * & bedp%k(jkb, ibnd) *uact (mu + ipol) * tpiba endif enddo enddo enddo enddo endif ijkb0 = ijkb0 + nh (nt) endif enddo enddo ! ! This term is proportional to beta(k+q+G) ! if (nkb.gt.0) then if (noncolin) then call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1_nc, nkb, (1.d0, 0.d0) , dvpsi, npwx) else call zgemm ('N', 'N', npw, nbnd*npol, nkb, & (1.d0, 0.d0), vkb, npwx, ps1, nkb, (1.d0, 0.d0) , dvpsi, npwx) ! dvpsi = matmul(vkb,ps1) + dvpsi endif endif ! ! This term is proportional to (k+q+G)_\alpha*beta(k+q+G) ! do ikb = 1, nkb do ipol = 1, 3 ok = .false. do ibnd = 1, nbnd if (noncolin) then ok = ok .or. (abs (ps2_nc (ikb, 1, ibnd, ipol) ) .gt.eps) & .or. (abs (ps2_nc (ikb, 2, ibnd, ipol) ) .gt.eps) else ok = ok.or. (abs (ps2 (ikb, ibnd, ipol) ) .gt.eps) endif enddo if (ok) then do ig = 1, npw igg = igkq (ig) aux (ig) = vkb(ig, ikb) * (xk(ipol, ikq) + g(ipol, igg) ) enddo do ibnd = 1, nbnd if (noncolin) then do ig = 1, npw dvpsi(ig,ibnd)=ps2_nc(ikb,1,ibnd,ipol)*aux(ig)+ & dvpsi(ig,ibnd) dvpsi(ig+npwx,ibnd)=ps2_nc(ikb,2,ibnd,ipol)*aux(ig)+ & dvpsi(ig+npwx,ibnd) enddo else do ig = 1, npw dvpsi(ig,ibnd)=ps2(ikb,ibnd,ipol)*aux(ig)+dvpsi(ig,ibnd) enddo endif enddo endif enddo enddo ! ! Now dvpsi contains dS/du x |psi> ! deallocate (aux) deallocate (aux1) IF (noncolin) THEN deallocate (ps1_nc) deallocate (ps2_nc) ELSE deallocate (ps1) deallocate (ps2) END IF CALL deallocate_bec_type(bedp) DO ipol=1,3 CALL deallocate_bec_type(alphapp(ipol)) END DO return end subroutine add_for_charges PHonon/PH/incdrhoscf_nc.f900000644000175000017500000001600412341332530013765 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine incdrhoscf_nc (drhoscf, weight, ik, dbecsum, dpsi) !----------------------------------------------------------------------- ! ! This routine computes the change of the charge density due to the ! perturbation. It is called at the end of the computation of the ! change of the wavefunction for a given k point. ! ! USE kinds, only : DP USE ions_base, ONLY : nat USE cell_base, ONLY : omega USE fft_base, ONLY : dffts, dfftp USE fft_interfaces, ONLY: invfft USE gvecs, ONLY : nls USE lsda_mod, ONLY : nspin USE spin_orb, ONLY : domag USE noncollin_module, ONLY : npol, nspin_mag USE uspp_param,ONLY : nhm USE wvfct, ONLY : npw, npwx, igk, nbnd USE wavefunctions_module, ONLY: evc USE qpoint, ONLY : npwq, igkq, ikks USE control_ph, ONLY : nbnd_occ USE mp_bands, ONLY : me_bgrp, inter_bgrp_comm, ntask_groups USE mp, ONLY : mp_sum implicit none ! I/O variables INTEGER, INTENT(IN) :: ik ! input: the k point REAL(DP), INTENT(IN) :: weight ! input: the weight of the k point COMPLEX(DP), INTENT(IN) :: dpsi(npwx*npol,nbnd) ! input: the perturbed wfcs at the given k point COMPLEX(DP), INTENT(INOUT) :: drhoscf (dfftp%nnr,nspin_mag), dbecsum (nhm,nhm,nat,nspin) ! input/output: the accumulated change of the charge density and dbecsum ! ! ! here the local variable ! real(DP) :: wgt ! the effective weight of the k point complex(DP), allocatable :: psi (:,:), dpsic (:,:) ! the wavefunctions in real space ! the change of wavefunctions in real space complex(DP), allocatable :: tg_psi (:,:), tg_dpsi (:,:), tg_drho(:,:) integer :: ibnd, jbnd, ikk, ir, ig, incr, v_siz, idx, ioff, ipol ! counters call start_clock ('incdrhoscf') IF (ntask_groups > 1 ) dffts%have_task_groups=.TRUE. allocate (dpsic(dffts%nnr, npol)) allocate (psi (dffts%nnr, npol)) wgt = 2.d0 * weight / omega ikk = ikks(ik) incr = 1 ! IF (dffts%have_task_groups) THEN ! v_siz = dffts%tg_nnr * dffts%nogrp ! ALLOCATE( tg_psi( v_siz, npol ) ) ALLOCATE( tg_dpsi( v_siz, npol ) ) ALLOCATE( tg_drho( v_siz, nspin_mag ) ) ! incr = dffts%nogrp ! ENDIF ! ! dpsi contains the perturbed wavefunctions of this k point ! evc contains the unperturbed wavefunctions of this k point ! do ibnd = 1, nbnd_occ(ikk), incr IF (dffts%have_task_groups) THEN ! tg_drho=(0.0_DP, 0.0_DP) tg_psi=(0.0_DP, 0.0_DP) tg_dpsi=(0.0_DP, 0.0_DP) ! ioff = 0 ! DO idx = 1, dffts%nogrp ! ! ... dffts%nogrp ffts at the same time. We prepare both ! evc (at k) and dpsi (at k+q) ! IF( idx + ibnd - 1 <= nbnd_occ(ikk) ) THEN ! DO ig = 1, npw tg_psi( nls( igk( ig ) ) + ioff, 1 ) = evc( ig, idx+ibnd-1 ) tg_psi( nls( igk( ig ) ) + ioff, 2 ) = evc( npwx+ig, idx+ibnd-1 ) END DO DO ig = 1, npwq tg_dpsi( nls( igkq( ig ) ) + ioff, 1 ) = dpsi( ig, idx+ibnd-1 ) tg_dpsi( nls( igkq( ig ) ) + ioff, 2 ) = dpsi( npwx+ig, idx+ibnd-1 ) END DO ! END IF ! ioff = ioff + dffts%tg_nnr ! END DO CALL invfft ('Wave', tg_psi(:,1), dffts) CALL invfft ('Wave', tg_psi(:,2), dffts) CALL invfft ('Wave', tg_dpsi(:,1), dffts) CALL invfft ('Wave', tg_dpsi(:,2), dffts) do ir = 1, dffts%tg_npp( me_bgrp + 1 ) * dffts%nr1x * dffts%nr2x tg_drho (ir,1) = tg_drho (ir,1) + wgt * (CONJG(tg_psi (ir,1) )* & tg_dpsi (ir,1) + CONJG(tg_psi (ir,2) ) * & tg_dpsi (ir,2) ) enddo IF (domag) THEN do ir = 1, dffts%tg_npp( me_bgrp + 1 ) * dffts%nr1x * dffts%nr2x tg_drho(ir,2)= tg_drho(ir,2) + wgt *(CONJG(tg_psi(ir,1))* & tg_dpsi(ir,2)+ CONJG(tg_psi(ir,2))*tg_dpsi(ir,1) ) tg_drho(ir,3)= tg_drho(ir,3) + wgt *(CONJG(tg_psi(ir,1))* & tg_dpsi(ir,2)- CONJG(tg_psi(ir,2))*tg_dpsi(ir,1) )& * (0.d0,-1.d0) tg_drho(ir,4)= tg_drho(ir,4) + wgt *(CONJG(tg_psi(ir,1))* & tg_dpsi(ir,1)-CONJG(tg_psi(ir,2))*tg_dpsi(ir,2) ) enddo ENDIF ! ! reduce the group charge (equivalent to sum over the bands of the ! orbital group) ! CALL mp_sum( tg_drho, gid = dffts%ogrp_comm ) ! ioff = 0 DO idx = 1, dffts%nogrp IF( me_bgrp == dffts%nolist( idx ) ) EXIT ioff = ioff + dffts%nr1x * dffts%nr2x * & dffts%npp( dffts%nolist( idx ) + 1 ) END DO ! ! copy the charge back to the proper processor location ! DO ipol=1,nspin_mag DO ir = 1, dffts%nnr drhoscf(ir,ipol) = drhoscf(ir,ipol) + tg_drho(ir+ioff,ipol) END DO END DO ELSE psi = (0.d0, 0.d0) do ig = 1, npw psi (nls (igk (ig) ), 1) = evc (ig, ibnd) psi (nls (igk (ig) ), 2) = evc (ig+npwx, ibnd) enddo CALL invfft ('Wave', psi(:,1), dffts) CALL invfft ('Wave', psi(:,2), dffts) dpsic = (0.d0, 0.d0) do ig = 1, npwq dpsic (nls (igkq (ig)), 1 ) = dpsi (ig, ibnd) dpsic (nls (igkq (ig)), 2 ) = dpsi (ig+npwx, ibnd) enddo CALL invfft ('Wave', dpsic(:,1), dffts) CALL invfft ('Wave', dpsic(:,2), dffts) do ir = 1, dffts%nnr drhoscf(ir,1)=drhoscf(ir,1)+wgt*(CONJG(psi(ir,1))*dpsic(ir,1) + & CONJG(psi(ir,2))*dpsic(ir,2) ) enddo IF (domag) THEN do ir = 1, dffts%nnr drhoscf(ir,2)=drhoscf (ir,2) + wgt *(CONJG(psi(ir,1))*dpsic(ir,2)+ & CONJG(psi(ir,2))*dpsic(ir,1) ) drhoscf(ir,3)=drhoscf (ir,3) + wgt *(CONJG(psi(ir,1))*dpsic(ir,2)- & CONJG(psi(ir,2))*dpsic(ir,1) ) * (0.d0,-1.d0) drhoscf(ir,4)=drhoscf (ir,4) + wgt *(CONJG(psi(ir,1))*dpsic(ir,1)- & CONJG(psi(ir,2))*dpsic(ir,2) ) enddo END IF END IF enddo call addusdbec_nc (ik, weight, dpsi, dbecsum) deallocate (psi) deallocate (dpsic) IF (dffts%have_task_groups) THEN DEALLOCATE( tg_psi ) DEALLOCATE( tg_dpsi ) DEALLOCATE( tg_drho ) END IF dffts%have_task_groups=.FALSE. call stop_clock ('incdrhoscf') return end subroutine incdrhoscf_nc PHonon/PH/dielec.f900000644000175000017500000000556112341332530012416 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine dielec() !----------------------------------------------------------------------- ! ! calculates the dielectric tensor ! USE kinds, only : DP USE io_global, ONLY : stdout USE constants, ONLY: fpi USE cell_base, ONLY: omega USE klist, ONLY: wk USE symme, ONLY: symmatrix, crys_to_cart USE wvfct, ONLY: npwx USE buffers, ONLY : get_buffer USE noncollin_module, ONLY : npol USE efield_mod, ONLY : epsilon USE units_ph, ONLY : lrdwf, iudwf, lrebar, iuebar USE eqv, ONLY : dpsi, dvpsi USE qpoint, ONLY : nksq USE ph_restart, ONLY : ph_writefile USE control_ph, ONLY : nbnd_occ, done_epsil, epsil USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum implicit none integer :: ibnd, ipol, jpol, nrec, ik, ierr ! counter on polarizations ! counter on records ! counter on k points real(DP) :: w, weight complex(DP), external :: zdotc IF (.NOT.epsil.OR.done_epsil) RETURN call start_clock ('dielec') epsilon(:,:) = 0.d0 do ik = 1, nksq weight = wk (ik) w = fpi * weight / omega do ipol = 1, 3 nrec = (ipol - 1) * nksq + ik call get_buffer(dvpsi, lrebar, iuebar, nrec) do jpol = 1, 3 nrec = (jpol - 1) * nksq + ik call get_buffer (dpsi, lrdwf, iudwf, nrec) do ibnd = 1, nbnd_occ (ik) ! ! this is the real part of ! epsilon(ipol,jpol)=epsilon(ipol,jpol)-4.d0*w* DBLE( & zdotc(npwx*npol, dvpsi (1, ibnd), 1, dpsi (1, ibnd), 1)) enddo enddo enddo enddo call mp_sum ( epsilon, intra_bgrp_comm ) call mp_sum ( epsilon, inter_pool_comm ) ! ! symmetrize ! ! WRITE( stdout,'(/,10x,"Unsymmetrized in crystal axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) call crys_to_cart (epsilon) call symmatrix ( epsilon ) ! ! pass to cartesian axis ! ! WRITE( stdout,'(/,10x,"Symmetrized in cartesian axis ",/)') ! WRITE( stdout,'(10x,"(",3f15.5," )")') ((epsilon(ipol,jpol), ! + ipol=1,3),jpol=1,3) ! ! add the diagonal part ! do ipol = 1, 3 epsilon (ipol, ipol) = epsilon (ipol, ipol) + 1.d0 enddo ! ! and print the result ! done_epsil=.TRUE. CALL summarize_epsilon() CALL ph_writefile('tensors',0,0,ierr) call stop_clock ('dielec') return end subroutine dielec PHonon/PH/compute_alphasum.f900000644000175000017500000001353312341332530014535 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine compute_alphasum !----------------------------------------------------------------------- ! ! This routine computes the alphasum term which is used to compute the ! change of the charge due to the displacement of the augmentation ! term and a part of the US contribution to the dynamical matrix. ! ! It implements Eq.B17 of Ref.[1]. This quantity is distributed ! among processors. ! [1] PRB 64, 235118 (2001). ! ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE lsda_mod, ONLY : current_spin, isk, lsda USE wvfct, ONLY : nbnd, wg USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY: okvan USE uspp_param, ONLY: upf, nh USE paw_variables, ONLY : okpaw USE phus, ONLY : alphasum, alphasum_nc, becp1, alphap USE qpoint, ONLY : nksq, ikks, ikqs USE control_ph, ONLY : nbnd_occ, rec_code_read implicit none integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, & ipol, ibnd, is1, is2 ! counter on k points ! counters on beta functions ! counters on beta functions ! counters for atoms ! counter on polarizations ! counter on bands real(DP) :: wgg1 ! auxiliary weight if (.not.okvan) return IF (rec_code_read >= -20.AND..NOT.okpaw) RETURN alphasum = 0.d0 IF (noncolin) alphasum_nc=(0.d0,0.d0) do ik = 1, nksq ikk = ikks(ik) ikq = ikqs(ik) if (lsda) current_spin = isk (ikk) ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) == nt) then ijh = 0 do ih = 1, nh (nt) ikb = ijkb0 + ih ijh = ijh + 1 do ibnd = 1, nbnd_occ (ikk) wgg1 = wg (ibnd, ikk) do ipol = 1, 3 IF (noncolin) THEN DO is1=1,npol DO is2=1,npol alphasum_nc(ijh,ipol,na,is1,is2) = & alphasum_nc(ijh,ipol,na,is1,is2)+wgg1* & (CONJG(alphap(ipol,ik)%nc(ikb,is1,ibnd))*& becp1(ik)%nc(ikb,is2,ibnd) + & CONJG(becp1(ik)%nc(ikb,is1,ibnd))* & alphap(ipol,ik)%nc(ikb,is2,ibnd)) END DO END DO ELSE alphasum(ijh,ipol,na,current_spin) = & alphasum(ijh,ipol,na,current_spin) + 2.d0*wgg1*& DBLE (CONJG(alphap(ipol,ik)%k(ikb,ibnd) ) * & becp1(ik)%k(ikb,ibnd) ) END IF enddo enddo do jh = ih+1, nh (nt) jkb = ijkb0 + jh ijh = ijh + 1 do ibnd = 1, nbnd wgg1 = wg (ibnd, ikk) do ipol = 1, 3 IF (noncolin) THEN DO is1=1,npol DO is2=1,npol alphasum_nc(ijh,ipol,na,is1,is2) = & alphasum_nc(ijh,ipol,na,is1,is2) & +wgg1* & (CONJG(alphap(ipol,ik)%nc(ikb,is1,ibnd))* & becp1(ik)%nc(jkb,is2,ibnd)+ & CONJG(becp1(ik)%nc(ikb,is1,ibnd))* & alphap(ipol,ik)%nc(jkb,is2,ibnd) ) END DO END DO ELSE alphasum(ijh,ipol,na,current_spin) = & alphasum(ijh,ipol,na,current_spin) + & 2.d0 * wgg1 * & DBLE(CONJG(alphap(ipol,ik)%k(ikb,ibnd) )*& becp1(ik)%k(jkb,ibnd) + & CONJG( becp1(ik)%k(ikb,ibnd) ) * & alphap(ipol,ik)%k(jkb,ibnd) ) END IF enddo enddo enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) == nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo enddo IF (noncolin.and.okvan) THEN DO nt = 1, ntyp IF ( upf(nt)%tvanp ) THEN DO na = 1, nat IF (ityp(na)==nt) THEN IF (upf(nt)%has_so) THEN CALL transform_alphasum_so(alphasum_nc,na) ELSE CALL transform_alphasum_nc(alphasum_nc,na) END IF END IF END DO END IF END DO END IF ! do na=1,nat ! nt=ityp(na) ! do ijh=1,nh(nt)*(nh(nt)+1)/2 ! do ipol=1,3 ! WRITE( stdout,'(3i5,f20.10)') na, ijh, ipol, ! + alphasum(ijh,ipol,na,1) ! enddo ! enddo ! enddo ! call stop_ph(.true.) return end subroutine compute_alphasum PHonon/PH/addusdbec.f900000644000175000017500000000650112341332530013102 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine addusdbec (ik, wgt, psi, dbecsum) !---------------------------------------------------------------------- ! ! This routine adds to dbecsum the contribution of this ! k point. It implements Eq. B15 of PRB 64, 235118 (2001). ! USE kinds, only : DP USE ions_base, ONLY : nat, ityp, ntyp => nsp USE becmod, ONLY : calbec USE wvfct, only: npw, npwx, nbnd USE uspp, only: nkb, vkb, okvan, ijtoh USE uspp_param, only: upf, nh, nhm USE phus, ONLY : becp1 USE qpoint, ONLY : npwq, ikks USE control_ph, ONLY : nbnd_occ ! USE mp_bands, ONLY : intra_bgrp_comm ! implicit none ! ! the dummy variables ! complex(DP) :: dbecsum (nhm*(nhm+1)/2, nat), psi(npwx,nbnd) ! inp/out: the sum kv of bec * ! input : contains delta psi integer :: ik ! input: the k point real(DP) :: wgt ! input: the weight of this k point ! ! here the local variables ! integer :: na, nt, ih, jh, ibnd, ikk, ikb, jkb, ijh, startb, & lastb, ijkb0 ! counter on atoms ! counter on atomic type ! counter on solid beta functions ! counter on solid beta functions ! counter on the bands ! the real k point ! counter on solid becp ! counter on solid becp ! composite index for dbecsum ! divide among processors the sum ! auxiliary variable for counting complex(DP), allocatable :: dbecq (:,:) ! the change of becq if (.not.okvan) return call start_clock ('addusdbec') allocate (dbecq( nkb, nbnd)) ikk = ikks(ik) ! ! First compute the product of psi and vkb ! call calbec (npwq, vkb, psi, dbecq) ! ! And then we add the product to becsum ! ! Band parallelization: each processor takes care of its slice of bands ! call divide (intra_bgrp_comm, nbnd_occ (ikk), startb, lastb) ! ijkb0 = 0 do nt = 1, ntyp if (upf(nt)%tvanp ) then do na = 1, nat if (ityp (na) .eq.nt) then ! ! And qgmq and becp and dbecq ! do ih = 1, nh(nt) ikb = ijkb0 + ih ijh=ijtoh(ih,ih,nt) do ibnd = startb, lastb dbecsum (ijh, na) = dbecsum (ijh, na) + & wgt * ( CONJG(becp1(ik)%k(ikb,ibnd)) * dbecq(ikb,ibnd) ) enddo do jh = ih + 1, nh (nt) ijh=ijtoh(ih,jh,nt) jkb = ijkb0 + jh do ibnd = startb, lastb dbecsum (ijh, na) = dbecsum (ijh, na) + & wgt*( CONJG(becp1(ik)%k(ikb,ibnd))*dbecq(jkb,ibnd) + & CONJG(becp1(ik)%k(jkb,ibnd))*dbecq(ikb,ibnd) ) enddo ijh = ijh + 1 enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo else do na = 1, nat if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt) enddo endif enddo ! deallocate (dbecq) call stop_clock ('addusdbec') return end subroutine addusdbec PHonon/PH/check_if_partial_dyn.f900000644000175000017500000000632412341332530015310 0ustar mbamba! ! Copyright (C) 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE check_if_partial_dyn(u, nirr, npert, comp_irr) ! ! This routine decides which irreducible representation have to ! be computed for each q point on the basis of start_irr and last_irr ! or on the basis of nat_todo. It sets the array comp_irr. ! If this is part of a dispersion calculation the routine has to be ! called separately for each q and in that case different displacement ! patterns are given as input. Note that this routine is called before ! distributing the irrep among the images and only the irrep selected ! here are distributed. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE symm_base, ONLY : irt USE partial, ONLY : nat_todo, atomo USE control_ph, ONLY : start_irr, last_irr, ldiag USE control_flags, ONLY : modenum USE modes, ONLY : nsymq IMPLICIT NONE COMPLEX(DP), INTENT(IN) :: u( 3*nat, 3*nat ) INTEGER, INTENT(IN) :: nirr, npert( 3*nat ) LOGICAL, INTENT(OUT) :: comp_irr(0:3*nat) INTEGER, ALLOCATABLE :: ifat(:) INTEGER :: na, isym, mu, nu, ipol, imode0, irr, ipert INTEGER :: last_irr_eff ! ! If modenum is specified, only this mode is calculated and nat_todo is ! ignored ! comp_irr = .FALSE. comp_irr(0) = .TRUE. IF (modenum /= 0) THEN comp_irr(modenum)=.TRUE. RETURN ENDIF ALLOCATE ( ifat(nat) ) IF (nat_todo > 0) THEN ! ! Sets the atoms which must be computed: the requested ! atoms and all the symmetry related atoms ! ifat = 0 DO na = 1, nat_todo IF ( atomo(na)>nat .OR. atomo(na)<1 ) & CALL errore('phq_setup', & 'one of atoms to do (nat_todo) is < 0 or > nat', 1) ifat (atomo (na) ) = 1 DO isym = 1, nsymq ifat (irt (isym, atomo (na) ) ) = 1 ENDDO ENDDO ! ! Find the irreducible representations where the required atoms moves ! imode0 = 0 do irr = 1, nirr do ipert = 1, npert (irr) mu = imode0 + ipert do na = 1, nat if (ifat (na) == 1 .and. .NOT.comp_irr (irr) ) then do ipol = 1, 3 nu = 3 * (na - 1) + ipol if (abs (u (nu, mu) ) > 1.d-6) comp_irr (irr) = .TRUE. enddo endif enddo enddo imode0 = imode0 + npert (irr) enddo ELSE ! ! nat_todo is not given. In principle all representation have ! to be calculated if not found somewhere else or limited below ! comp_irr=.TRUE. ENDIF ! ! The representations that are smaller than start_irr or larger than ! last_irr_eff must be removed ! last_irr_eff=last_irr IF (last_irr > nirr.or.last_irr<0) last_irr_eff=nirr IF (start_irr > 1) comp_irr(0:start_irr-1) = .FALSE. IF (last_irr_eff < nirr ) comp_irr(last_irr_eff+1:nirr) = .FALSE. ! ! When ldiag=.true. the partial dynamical matrix is diagonalized. ! It must contain also the part calculated by dynmat0 ! IF (ldiag) comp_irr(0)=.TRUE. DEALLOCATE(ifat) RETURN END SUBROUTINE check_if_partial_dyn PHonon/PH/Makefile0000644000175000017500000001365212341332530012311 0ustar mbamba# Makefile for phonon (PH) include ../../make.sys # location of needed modules and included files (if any) MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules \ $(MOD_FLAG)../../PW/src $(MOD_FLAG). IFLAGS= PHOBJS = \ acfdtest.o \ add_dkmds.o \ add_for_charges.o \ add_zstar_ue.o \ add_zstar_ue_us.o \ addcore.o \ adddvepsi_us.o \ adddvscf.o \ addnlcc.o \ addnlcc_zstar_eu_us.o \ addusdbec.o \ addusdbec_nc.o \ addusddens.o \ addusddense.o \ addusdynmat.o \ addusldos.o \ allocate_part.o \ allocate_pert.o \ allocate_phq.o \ apply_dpot.o \ bcast_ph_input.o \ cch_psi_all.o \ cg_psi.o \ ccg_psi.o \ cgsolve_all.o \ cgsolve_all_imfreq.o \ ch_psi_all.o \ check_if_partial_dyn.o \ check_initial_status.o \ check_q_points_sym.o \ check_restart_recover.o \ clean_pw_ph.o \ clinear.o \ close_phq.o \ commutator_Hx_psi.o \ compute_alphasum.o \ compute_becalp.o \ compute_becsum_ph.o \ compute_drhous.o \ compute_drhous_nc.o \ compute_dvloc.o \ compute_nldyn.o \ compute_vsgga.o \ compute_weight.o \ deallocate_part.o \ deallocate_phq.o \ d2ionq.o \ davcio_drho.o \ dfile_autoname.o \ dfile_star.o \ dgradcorr.o \ dielec.o \ do_phonon.o \ drho.o \ drhodv.o \ drhodvloc.o \ drhodvnl.o \ drhodvus.o \ dv_of_drho.o \ dvanqq.o \ dvkb3.o \ dvpsi_e.o \ dvqpsi_us.o \ dvqpsi_us_only.o \ dyndia.o \ dynmat0.o \ dynmat_us.o \ dynmatcc.o \ dynmatrix.o \ ef_shift.o \ ep_matrix_element_wannier.o \ elph.o \ el_ph_collect.o \ elphon.o \ find_equiv_sites.o \ find_mode_sym.o \ find_irrep.o \ generate_dynamical_matrix_c.o \ generate_effective_charges_c.o \ gmressolve_all.o \ h_psiq.o \ incdrhoscf.o \ incdrhoscf_nc.o \ incdrhous.o \ incdrhous_nc.o \ initialize_ph.o \ init_representations.o \ io_dyn_mat.o \ io_dyn_mat_old.o \ io_pattern.o \ localdos.o \ mix_pot.o \ mode_group.o \ newdq.o \ obsolete.o \ openfilq.o \ orthogonalize.o \ phcom.o \ ph_restart.o \ phescf.o \ phq_init.o \ phq_readin.o \ phq_recover.o \ phq_setup.o \ phq_summary.o \ phqscf.o \ polariz.o \ print_clock_ph.o \ prepare_q.o \ prepare_sym_analysis.o \ psidspsi.o \ psymdvscf.o \ psyme.o \ psym_dmag.o \ psym_dmage.o \ punch_plot_e.o \ q_points.o \ q_points_wannier.o \ q2qstar_ph.o \ qdipol_cryst.o \ random_matrix.o \ read_wfc_rspace_and_fwfft.o \ rotate_dvscf_star.o \ rotate_and_add_dyn.o \ rotate_pattern_add.o \ run_nscf.o \ save_ph_input.o \ set_asr_c.o \ set_defaults_pw.o \ set_drhoc.o \ set_int12_nc.o \ set_irr.o \ set_irr_nosym.o \ set_irr_sym.o \ set_small_group_of_q.o \ setlocq.o \ setqmod.o \ setup_dgc.o \ sgam_ph.o \ smallgq.o \ solve_e.o \ solve_e_fpol.o \ solve_linter.o \ star_q.o \ stop_ph.o \ summarize.o \ sym_and_write_zue.o \ sym_def.o \ sym_dmag.o \ sym_dmage.o \ symdvscf.o \ symdyn_munu.o \ symdynph_gq.o \ syme.o \ symm.o \ symmorphic_or_nzb.o \ transform_int_so.o \ transform_int_nc.o \ transform_alphasum_nc.o \ transform_alphasum_so.o \ transform_dbecsum_so.o \ transform_dbecsum_nc.o \ tra_write_matrix.o \ trntnsc.o \ write_epsilon_and_zeu.o \ write_qplot_data.o \ write_matrix.o \ write_modes.o \ write_rec.o \ zstar_eu.o \ zstar_eu_us.o RAMANOBJS = \ cft_wave.o \ psyme2.o \ chi_test.o \ dielec_test.o \ dvpsi_e2.o \ el_opt.o \ hdiag.o \ pcgreen.o \ ramanm.o \ syme2.o \ solve_e2.o \ solve_e_nscf.o \ write_ramtns.o \ d2mxc.o \ raman_mat.o\ raman.o \ dhdrhopsi.o\ set_dvscf.o PHAUXOBJS = \ rigid.o \ write_eigenvectors.o PWOBJS = ../../PW/src/libpw.a QEMODS = ../../Modules/libqemod.a LIBOBJS = ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a TLDEPS= bindir mods libs pw all : tldeps libs-ph ph.x dynmat.x matdyn.x q2r.x q2trans.x q2trans_fd.x lambda.x fqha.x q2qstar.x libs-ph : libph.a libphaux.a ph.x : phonon.o libph.a $(PWOBJS) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ phonon.o libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/ph.x . ) dynmat.x : dynmat.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ dynmat.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) matdyn.x : matdyn.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ matdyn.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) q2r.x : q2r.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ q2r.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) q2trans.x : q2trans.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ q2trans.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) q2trans_fd.x : q2trans_fd.o libphaux.a libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ q2trans_fd.o libphaux.a libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) q2qstar.x : q2qstar.o libph.a $(PWOBJS) $(MODULES) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ q2qstar.o libph.a \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) lambda.x : lambda.o $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ lambda.o \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) #fqha.o : # $(MPIF90) $(FFLAGS_NOOPT) -c fqha.f90 fqha.x : fqha.o $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LD) $(LDFLAGS) -o $@ fqha.o \ $(PWOBJS) $(QEMODS) $(LIBOBJS) $(LIBS) - ( cd ../../bin ; ln -fs ../PHonon/PH/$@ . ) tldeps : if test -n "$(TLDEPS)" ; then \ ( cd ../.. ; $(MAKE) $(TLDEPS) || exit 1 ) ; fi libph.a : $(PHOBJS) $(RAMANOBJS) $(AR) $(ARFLAGS) $@ $? $(RANLIB) $@ libphaux.a : $(PHAUXOBJS) $(AR) $(ARFLAGS) $@ $? $(RANLIB) $@ clean : - /bin/rm -f *.x *.o *.a *~ *.F90 *.d *.mod *.i *.L - /bin/rm -rf ../../bin/ph.x ../../bin/dynmat.x ../../bin/matdyn.x \ ../../bin/q2r.x ../../bin/q2trans.x ../../bin/q2trans_fd.x ../../bin/lambda.x ../../bin/fqha.x include make.depend # DO NOT DELETE PHonon/PH/close_phq.f900000644000175000017500000000672612341332530013152 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE close_phq( flag ) !---------------------------------------------------------------------------- ! ! ... Close all files. ! ... Called at the end of the run with flag=.TRUE. (removes 'recover') ! ... or during execution with flag=.FALSE. (does not remove 'recover') ! USE io_files, ONLY : iunigk USE control_flags, ONLY : twfcollect USE paw_variables, ONLY : okpaw USE io_global, ONLY : ionode, stdout USE buffers, ONLY : close_buffer USE uspp, ONLY : okvan USE units_ph, ONLY : iuwfc, iudwf, iubar, iudrhous, iuebar, iudrho, & iudvscf, iucom, iudvkb3, iuint3paw, iudyn USE control_ph, ONLY : zue, epsil, only_wfc USE recover_mod, ONLY : clean_recover USE output, ONLY : fildrho, fildvscf USE ramanm, ONLY : lraman, elop, iuchf, iud2w, iuba2 USE el_phon, ONLY : elph_mat,iunwfcwann ! IMPLICIT NONE ! LOGICAL :: flag LOGICAL :: exst, opnd ! IF (only_wfc) RETURN ! IF ( twfcollect ) THEN ! CALL close_buffer(iuwfc,'delete') ! ELSE ! CALL close_buffer(iuwfc,'keep') ! END IF ! IF (flag) THEN CALL close_buffer(iudwf,'delete') CALL close_buffer(iubar,'delete') ! IF ( okvan ) CALL close_buffer(iudrhous,'delete') ! IF ( epsil .OR. zue ) THEN CALL close_buffer(iuebar,'delete') IF (okvan) THEN CALL close_buffer(iucom,'delete') INQUIRE( UNIT=iudvkb3, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudvkb3, STATUS = 'DELETE' ) ENDIF ENDIF ELSE CALL close_buffer(iudwf,'keep') CALL close_buffer(iubar,'keep') ! IF ( okvan ) CALL close_buffer(iudrhous,'keep') ! IF ( epsil .OR. zue ) THEN CALL close_buffer(iuebar,'keep') IF (okvan) THEN CALL close_buffer(iucom,'keep') INQUIRE( UNIT=iudvkb3, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudvkb3, STATUS = 'KEEP' ) ENDIF ENDIF ENDIF ! IF ( ionode .AND. fildrho /= ' ') THEN INQUIRE( UNIT=iudrho, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudrho, STATUS = 'KEEP' ) ENDIF ! IF ( flag ) CALL clean_recover() ! IF ( fildvscf /= ' ' ) THEN INQUIRE( UNIT=iudvscf, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudvscf, STATUS = 'KEEP' ) IF (okpaw) THEN INQUIRE( UNIT=iuint3paw, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iuint3paw, STATUS = 'KEEP' ) ENDIF ENDIF ! IF (lraman .OR.elop) THEN INQUIRE( UNIT=iuchf, OPENED=opnd ) IF (opnd) CLOSE ( UNIT=iuchf, STATUS = 'KEEP' ) INQUIRE( UNIT=iud2w, OPENED=opnd ) IF (opnd) CLOSE ( UNIT=iud2w, STATUS = 'KEEP' ) INQUIRE( UNIT=iuba2, OPENED=opnd ) IF (opnd) CLOSE ( UNIT=iuba2, STATUS = 'KEEP' ) ENDIF ! INQUIRE( UNIT=iunigk, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iunigk, STATUS = 'DELETE' ) IF (elph_mat) THEN INQUIRE( UNIT=iunwfcwann, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iunwfcwann, STATUS = 'KEEP' ) ENDIF IF (ionode) THEN INQUIRE( UNIT=iudyn, OPENED=opnd ) IF (opnd) CLOSE( UNIT = iudyn, STATUS = 'KEEP' ) END IF ! RETURN ! END SUBROUTINE close_phq PHonon/PH/stop_ph.f900000644000175000017500000000234212341332530012637 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- SUBROUTINE stop_ph( flag ) !---------------------------------------------------------------------------- ! ! ... Synchronize processes before stopping. ! USE kinds, ONLY : DP USE mp_global, ONLY : mp_global_end USE mp_images, ONLY : nimage USE ph_restart, ONLY : destroy_status_run USE save_ph, ONLY : clean_input_variables USE environment, ONLY : environment_end ! IMPLICIT NONE ! LOGICAL :: flag ! CALL clean_input_variables() ! CALL destroy_status_run() ! CALL deallocate_part() ! CALL print_clock_ph() ! CALL environment_end('PHONON') ! CALL mp_global_end() ! IF ( flag ) THEN ! STOP ! ELSE ! STOP 1 ! ENDIF ! END SUBROUTINE stop_ph SUBROUTINE stop_smoothly_ph(flag) IMPLICIT NONE LOGICAL, INTENT(IN) :: flag CALL collect_grid_files() CALL close_phq(.FALSE.) CALL stop_ph(flag) END SUBROUTINE stop_smoothly_ph PHonon/PH/pcgreen.f900000644000175000017500000000653712341332530012620 0ustar mbamba! ! Copyright (C) 2001-2007 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine pcgreen (avg_iter, thresh, ik, et_ ) !----------------------------------------------------------------------- ! ! Solve the linear system which defines the change of the wavefunctions ! due to the electric field for a given k_point in a non self-consistent ! way. The self-consistent variation of the potential has been computed ! previously and is in the common variable dvscfs ! use kinds, only : DP USE wvfct, ONLY : nbnd, npw, npwx, g2kin USE wavefunctions_module, ONLY: evc USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum USE eqv, ONLY: dpsi, dvpsi, eprec USE control_ph, ONLY : nbnd_occ implicit none ! ! Input variables ! integer :: ik ! input: k-point under consideration real(DP) :: avg_iter, thresh, et_ (nbnd) ! in/out: # of diagonalization iterations ! input: convergence threshold ! input: eigenvalues of the hamiltonian ! ! Local variables ! logical :: conv_root ! .true. if linter is converged integer :: ibnd, ig, lter ! counters on bands ! counter on G-points ! # of diagonalization iterations real(DP) :: anorm ! the norm of the error real(DP) , allocatable :: h_diag(:,:) ! the diagonal part of the Hamiltonian complex(DP) , allocatable :: ps(:,:), auxg (:) ! auxiliary work space external ch_psi_all, cg_psi allocate (h_diag ( npwx, nbnd )) allocate (auxg ( npwx )) allocate (ps ( nbnd, nbnd )) ! ! Orthogonalize dvpsi to valence states: ps = ! CALL zgemm( 'C', 'N', nbnd_occ (ik), nbnd_occ (ik), npw, & (1.d0,0.d0), evc(1,1), npwx, dvpsi(1,1), npwx, (0.d0,0.d0), & ps(1,1), nbnd ) call mp_sum( ps( :, 1:nbnd_occ(ik) ), intra_bgrp_comm ) ! ! |dvspi> = - (|dvpsi> - S|evc>) ! note the change of sign! ! #if 0 ! uncomment for ultrasoft PPs ! note that spsi is used as work space to store S|evc> ! CALL calbec ( npw, vkb, evc, becp, nbnd_occ(ik) ) ! CALL s_psi (npwx, npw, nbnd_occ(ik), evc, spsi) ! CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), & ! (1.d0,0.d0), spsi(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), & ! dvpsi(1,1), npwx ) #endif ! ! comment for ultrasoft PPs CALL zgemm( 'N', 'N', npw, nbnd_occ(ik), nbnd_occ(ik), & (1.d0,0.d0), evc(1,1), npwx, ps(1,1), nbnd, (-1.d0,0.d0), & dvpsi(1,1), npwx ) ! ! iterative solution of the linear system (H-e)*dpsi=dvpsi ! dvpsi=-P_c+ (dvbare+dvscf)*psi , dvscf fixed. ! do ibnd = 1, nbnd_occ (ik) do ig = 1, npw h_diag (ig, ibnd) = 1.d0 / max (1.0d0, g2kin (ig) / eprec (ibnd,ik) ) enddo enddo conv_root = .true. call cgsolve_all( ch_psi_all, cg_psi, et_, dvpsi, dpsi, h_diag, & npwx, npw, thresh, ik, lter, conv_root, anorm, & nbnd_occ(ik), 1 ) avg_iter = avg_iter + DBLE (lter) if (.not.conv_root) write(6, & "(5x,'kpoint',i4,' ibnd',i4, ' pcgreen: root not converged',es10.3)") & ik,ibnd,anorm deallocate (ps) deallocate (auxg) deallocate (h_diag) return end subroutine pcgreen PHonon/PH/acfdtest.f900000644000175000017500000000163012341332530012757 0ustar mbamba! ! Copyright (C) 2001-2004 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !---------------------------------------------------------------------------- ! ! ... Common variables for the acfdt program ! ! MODULE acfdtest USE kinds SAVE LOGICAL :: acfdt_is_active=.FALSE. LOGICAL :: acfdt_num_der=.FALSE. LOGICAL :: acfdt_term1 = .FALSE. LOGICAL :: acfdt_term2 = .FALSE. LOGICAL :: acfdt_term3 = .FALSE. LOGICAL :: test_oep=.FALSE. LOGICAL :: do_numer_eig=.FALSE. LOGICAL :: int_numer_eig=.FALSE. INTEGER :: ir_point=0 REAL(DP):: delta_vrs=0.0_DP REAL(DP):: f1=1.0_DP REAL(DP):: f2=1.0_DP REAL(DP):: f3=1.0_DP REAL(DP):: sum_der_etot=1.0_DP REAL(DP), ALLOCATABLE :: vrs_save(:) REAL(DP), ALLOCATABLE :: den_xc(:) END MODULE acfdtest PHonon/PH/apply_dpot.f900000644000175000017500000000455712341332530013350 0ustar mbamba! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! SUBROUTINE apply_dpot(nrxxs, aux1, dv, current_spin) ! ! This routine applies the change of the self consistent potential to ! one wavefunction ! USE kinds, ONLY : DP USE noncollin_module, ONLY : noncolin, npol, nspin_mag USE spin_orb, ONLY : domag USE mp_bands, ONLY : me_bgrp USE fft_base, ONLY : dffts IMPLICIT NONE INTEGER, INTENT(IN) :: current_spin, nrxxs COMPLEX(DP), INTENT(IN) :: dv(nrxxs,nspin_mag) COMPLEX(DP), INTENT(INOUT) :: aux1(nrxxs,npol) COMPLEX(DP) :: sup, sdwn INTEGER :: ir IF (noncolin) THEN ! ! Noncollinear part with task groups ! IF( dffts%have_task_groups ) THEN IF (domag) THEN DO ir=1, dffts%nr1x*dffts%nr2x*dffts%tg_npp( me_bgrp + 1 ) sup = aux1(ir,1) * (dv(ir,1)+dv(ir,4)) + & aux1(ir,2) * (dv(ir,2)-(0.d0,1.d0)*dv(ir,3)) sdwn = aux1(ir,2) * (dv(ir,1)-dv(ir,4)) + & aux1(ir,1) * (dv(ir,2)+(0.d0,1.d0)*dv(ir,3)) aux1(ir,1)=sup aux1(ir,2)=sdwn ENDDO ELSE DO ir=1, dffts%nr1x*dffts%nr2x*dffts%tg_npp( me_bgrp + 1 ) aux1(ir,:) = aux1(ir,:) * dv(ir,1) ENDDO ENDIF ELSE ! ! Noncollinear part without TG ! IF (domag) then DO ir = 1, nrxxs sup=aux1(ir,1)*(dv(ir,1)+dv(ir,4))+ & aux1(ir,2)*(dv(ir,2)-(0.d0,1.d0)*dv(ir,3)) sdwn=aux1(ir,2)*(dv(ir,1)-dv(ir,4)) + & aux1(ir,1)*(dv(ir,2)+(0.d0,1.d0)*dv(ir,3)) aux1(ir,1)=sup aux1(ir,2)=sdwn ENDDO ELSE DO ir = 1, nrxxs aux1(ir,:)=aux1(ir,:)*dv(ir,1) ENDDO ENDIF ENDIF ELSE ! ! collinear part with Task Groups ! IF( dffts%have_task_groups ) THEN ! DO ir = 1, dffts%nr1x*dffts%nr2x*dffts%tg_npp( me_bgrp + 1 ) aux1 (ir,1) = aux1 (ir,1) * dv(ir,1) ENDDO ELSE ! ! collinear part with Task Groups ! DO ir = 1, nrxxs aux1(ir,1)=aux1(ir,1)*dv(ir,current_spin) ENDDO ENDIF ENDIF RETURN END SUBROUTINE apply_dpot PHonon/PH/orthogonalize.f900000644000175000017500000001335112341332530014051 0ustar mbamba! ! Copyright (C) 2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE orthogonalize(dvpsi, evq, ikk, ikq, dpsi, npwq) !------------------------------------------------------------------------ ! ! This routine ortogonalizes dvpsi to the valence states: ps = ! It should be quite general. It works for metals and insulators, with ! NC as well as with US PP, both SR or FR. ! Note that on output it changes sign. So it applies -P^+_c. ! ! NB: IN/OUT is dvpsi ; dpsi is used as work_space ! USE kinds, ONLY : DP USE klist, ONLY : lgauss, degauss, ngauss USE noncollin_module, ONLY : noncolin, npol USE wvfct, ONLY : npwx, nbnd, et USE ener, ONLY : ef USE control_ph, ONLY : alpha_pv, nbnd_occ USE becmod, ONLY : bec_type, becp, calbec USE uspp, ONLY : vkb, okvan USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum USE control_flags, ONLY : gamma_only USE realus, ONLY : npw_k USE gvect, ONLY : gstart ! IMPLICIT NONE INTEGER, INTENT(IN) :: ikk, ikq ! the index of the k and k+q points INTEGER, INTENT(IN) :: npwq ! the number of plane waves for q COMPLEX(DP), INTENT(IN) :: evq(npwx*npol,nbnd) COMPLEX(DP), INTENT(INOUT) :: dvpsi(npwx*npol,nbnd) COMPLEX(DP), INTENT(INOUT) :: dpsi(npwx*npol,nbnd) ! work space allocated by ! the calling routine COMPLEX(DP), ALLOCATABLE :: ps(:,:) REAL(DP), ALLOCATABLE :: ps_r(:,:) INTEGER :: ibnd, jbnd, nbnd_eff REAL(DP) :: wg1, w0g, wgp, wwg, deltae, theta REAL(DP), EXTERNAL :: w0gauss, wgauss ! functions computing the delta and theta function CALL start_clock ('ortho') IF (gamma_only) THEN ALLOCATE(ps_r(nbnd,nbnd)) ps_r = 0.0_DP ENDIF ALLOCATE(ps(nbnd,nbnd)) ps = (0.0_DP, 0.0_DP) ! if (lgauss) then ! IF (gamma_only) CALL errore ('orthogonalize', "degauss with gamma & & point algorithms",1) ! ! metallic case ! IF (noncolin) THEN CALL zgemm( 'C', 'N', nbnd, nbnd_occ (ikk), npwx*npol, (1.d0,0.d0), & evq, npwx*npol, dvpsi, npwx*npol, (0.d0,0.d0), ps, nbnd ) ELSE CALL zgemm( 'C', 'N', nbnd, nbnd_occ (ikk), npwq, (1.d0,0.d0), & evq, npwx, dvpsi, npwx, (0.d0,0.d0), ps, nbnd ) END IF ! DO ibnd = 1, nbnd_occ (ikk) wg1 = wgauss ((ef-et(ibnd,ikk)) / degauss, ngauss) w0g = w0gauss((ef-et(ibnd,ikk)) / degauss, ngauss) / degauss DO jbnd = 1, nbnd wgp = wgauss ( (ef - et (jbnd, ikq) ) / degauss, ngauss) deltae = et (jbnd, ikq) - et (ibnd, ikk) theta = wgauss (deltae / degauss, 0) wwg = wg1 * (1.d0 - theta) + wgp * theta IF (jbnd <= nbnd_occ (ikq) ) THEN IF (abs (deltae) > 1.0d-5) THEN wwg = wwg + alpha_pv * theta * (wgp - wg1) / deltae ELSE ! ! if the two energies are too close takes the limit ! of the 0/0 ratio ! wwg = wwg - alpha_pv * theta * w0g ENDIF ENDIF ! ps(jbnd,ibnd) = wwg * ps(jbnd,ibnd) ! ENDDO IF (noncolin) THEN CALL dscal (2*npwx*npol, wg1, dvpsi(1,ibnd), 1) ELSE call dscal (2*npwq, wg1, dvpsi(1,ibnd), 1) END IF END DO nbnd_eff=nbnd ELSE ! ! insulators ! IF (noncolin) THEN CALL zgemm( 'C', 'N',nbnd_occ(ikq), nbnd_occ(ikk), npwx*npol, & (1.d0,0.d0), evq, npwx*npol, dvpsi, npwx*npol, & (0.d0,0.d0), ps, nbnd ) ELSEIF (gamma_only) THEN CALL dgemm( 'C', 'N', nbnd_occ(ikq), nbnd_occ (ikk), 2*npwq, & 2.0_DP, evq, 2*npwx, dvpsi, 2*npwx, & 0.0_DP, ps_r, nbnd ) IF (gstart == 2 ) THEN CALL DGER( nbnd_occ(ikq), nbnd_occ (ikk), -1.0_DP, evq, & & 2*npwq, dvpsi, 2*npwx, ps_r, nbnd ) ENDIF ELSE CALL zgemm( 'C', 'N', nbnd_occ(ikq), nbnd_occ (ikk), npwq, & (1.d0,0.d0), evq, npwx, dvpsi, npwx, & (0.d0,0.d0), ps, nbnd ) END IF nbnd_eff=nbnd_occ(ikk) END IF IF (gamma_only) THEN call mp_sum(ps_r(:,:),intra_bgrp_comm) ELSE call mp_sum(ps(:,1:nbnd_eff),intra_bgrp_comm) ENDIF ! ! dpsi is used as work space to store S|evc> ! IF (okvan) CALL calbec ( npwq, vkb, evq, becp, nbnd_eff) CALL s_psi (npwx, npwq, nbnd_eff, evq, dpsi) ! ! |dvspi> = -(|dvpsi> - S|evq>) ! if (lgauss) then ! ! metallic case ! IF (noncolin) THEN CALL zgemm( 'N', 'N', npwx*npol, nbnd_occ(ikk), nbnd, & (1.d0,0.d0), dpsi, npwx*npol, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx*npol ) ELSE CALL zgemm( 'N', 'N', npwq, nbnd_occ(ikk), nbnd, & (1.d0,0.d0), dpsi, npwx, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx ) END IF ELSE ! ! Insulators: note that nbnd_occ(ikk)=nbnd_occ(ikq) in an insulator ! IF (noncolin) THEN CALL zgemm( 'N', 'N', npwx*npol, nbnd_occ(ikk), nbnd_occ(ikk), & (1.d0,0.d0),dpsi,npwx*npol,ps,nbnd,(-1.0d0,0.d0), & dvpsi, npwx*npol ) ELSEIF (gamma_only) THEN ps = CMPLX (ps_r,0.0_DP, KIND=DP) CALL ZGEMM( 'N', 'N', npwq, nbnd_occ(ikk), nbnd_occ(ikk), & (1.d0,0.d0), dpsi, npwx, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx ) ELSE CALL zgemm( 'N', 'N', npwq, nbnd_occ(ikk), nbnd_occ(ikk), & (1.d0,0.d0), dpsi, npwx, ps, nbnd, (-1.0d0,0.d0), & dvpsi, npwx ) END IF ENDIF DEALLOCATE(ps) CALL stop_clock ('ortho') RETURN END SUBROUTINE orthogonalize PHonon/PH/cg_psi.f900000644000175000017500000000245312341332530012432 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------- subroutine cg_psi (lda, n, m, psi, h_diag) !----------------------------------------------------------------- ! ! This routine gives a preconditioning to the linear system solver. ! The preconditioning is diagonal in reciprocal space ! ! USE kinds, only : DP USE noncollin_module, only : noncolin, npol implicit none integer :: lda, n, m ! input: the leading dimension of the psi vector ! input: the real dimension of the vector ! input: the number of vectors complex(DP) :: psi (lda*npol, m) ! inp/out: the vector to be preconditioned real(DP) :: h_diag (lda*npol, m) ! input: the preconditioning vector integer :: k, i ! counter on bands ! counter on the elements of the vector ! do k = 1, m do i = 1, n psi (i, k) = psi (i, k) * h_diag (i, k) enddo enddo IF (noncolin) THEN do k = 1, m do i = 1, n psi (i+lda, k) = psi (i+lda, k) * h_diag (i+lda, k) enddo enddo END IF return end subroutine cg_psi PHonon/PH/setlocq.f900000644000175000017500000000744112341332530012642 0ustar mbamba! ! Copyright (C) 2001-2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine setlocq (xq, mesh, msh, rab, r, vloc_at, zp, tpiba2, ngm, & g, omega, vloc) !---------------------------------------------------------------------- ! ! This routine computes the Fourier transform of the local ! part of the pseudopotential in the q+G vectors. ! ! The local pseudopotential of the US case is always in ! numerical form, expressed in Ry units. ! USE kinds, only : DP USE constants, ONLY : e2, fpi, pi ! implicit none ! ! first the dummy variables ! integer :: ngm, mesh, msh ! input: the number of G vectors ! input: the dimensions of the mesh ! input: mesh points for radial integration real(DP) :: xq (3), zp, rab (mesh), r (mesh), vloc_at(mesh), tpiba2,& omega, g (3, ngm), vloc (ngm) ! input: the q point ! input: valence pseudocharge ! input: the derivative of mesh points ! input: the mesh points ! input: the pseudo on the radial ! input: 2 pi / alat ! input: the volume of the unit cell ! input: the g vectors coordinates ! output: the fourier transform of the potential ! ! and the local variables ! real(DP), parameter :: eps = 1.d-8 real(DP) :: vlcp, vloc0, fac, g2a, aux (mesh), & aux1 (mesh), gx ! auxiliary variables ! gx = modulus of g vectors real(DP), external :: qe_erf ! the erf function integer :: ig, ir ! counters ! ! Pseudopotentials in numerical form (Vnl(lloc) contain the local part) ! in order to perform the Fourier transform, a term erf(r)/r is ! subtracted in real space and added again in G space ! ! first the G=0 term ! do ir = 1, msh aux (ir) = r (ir) * (r (ir) * vloc_at (ir) + zp * e2) enddo call simpson (msh, aux, rab, vloc0) ! ! here the G<>0 terms, we first compute the part of the integrand func ! indipendent of |G| in real space ! do ir = 1, msh aux1 (ir) = r (ir) * vloc_at (ir) + zp * e2 * qe_erf (r (ir) ) enddo fac = zp * e2 / tpiba2 ! ! and here we perform the integral, after multiplying for the |G| ! dependent part ! do ig = 1, ngm g2a = (xq (1) + g (1, ig) ) **2 + (xq (2) + g (2, ig) ) **2 + & (xq (3) + g (3, ig) ) **2 if (g2a < eps) then vloc (ig) = vloc0 else gx = sqrt (g2a * tpiba2) do ir = 1, msh aux (ir) = aux1 (ir) * sin (gx * r (ir) ) / gx enddo call simpson (msh, aux, rab, vlcp) ! ! here we add the analytic fourier transform of the erf function ! vlcp = vlcp - fac * exp ( - g2a * tpiba2 * 0.25d0) / g2a vloc (ig) = vlcp endif enddo vloc(:) = vloc(:) * fpi / omega return end subroutine setlocq !---------------------------------------------------------------------- subroutine setlocq_coul (xq, zp, tpiba2, ngm, g, omega, vloc) !---------------------------------------------------------------------- ! ! Fourier transform of the Coulomb potential - For all-electron ! calculations, in specific cases only, for testing purposes ! USE kinds, ONLY: DP USE constants, ONLY : fpi, e2, eps8 implicit none ! integer, intent(in) :: ngm real(DP) :: xq (3), zp, tpiba2, omega, g(3,ngm) real(DP), intent (out) :: vloc(ngm) ! real(DP) :: g2a integer :: ig do ig = 1, ngm g2a = (xq (1) + g (1, ig) ) **2 + (xq (2) + g (2, ig) ) **2 + & (xq (3) + g (3, ig) ) **2 if (g2a < eps8) then vloc (ig) = 0.d0 else vloc (ig) = - fpi * zp *e2 / omega / tpiba2 / g2a endif enddo end subroutine setlocq_coul PHonon/PH/fqha.f900000644000175000017500000000473712341332530012114 0ustar mbamba! ! Copyright (C) 2001-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! Calculate Free Energy F ! Given phonon DOS, calculate F at various temperatures ! program fqha ! implicit none integer, parameter:: ndivx=10000 real(8) :: dos(ndivx),nu(ndivx), T, a2,a3,Ftot,norm,F0 real(8) :: de, de_, nu_,dos_ integer :: i,ndiv character(len=256) :: filename ! ! write (*,"('File containing the dos >>> ',$)") read(*,'(a)') filename open(unit=1,file=filename,status='old') ! de = 0d0 do i=1,ndivx ! nu(i) = frequencies (cm^{-1}), dos(i) in states/cm^{-1} read(1,*,end=10,err=20) nu(i),dos(i) if ( nu(i) < -1.d0 ) then stop ' wrong grid: omega < 0' else if ( nu(i) < 0.d0 ) then nu(i) = 0.d0 end if if ( i > 1 ) then de = nu(i) - nu(i-1) if ( i > 2 ) then de_ = nu(i) - nu(i-1) if ( abs(de - de_) > 1.0d-4 ) stop ' wrong grid: not uniform' end if end if ndiv=i enddo read(1,*,end=10,err=20) nu_,dos_ write(*,"('File read only up to line # ',i5)") ndivx 10 close(1) write(*,"('Read ',i5,' lines; Delta e (cm^-1) =',f10.6)") ndiv,de ! zero point energy : \sum (\hbar\omega/2) g(omega) d\omega F0 = 0.5 * de * dot_product ( dos(1:ndiv), nu(1:ndiv) ) ! result is in cm^{-1}, bring it to Ry F0 = F0 / 8065.5d0 / 13.6058d0 ! normalization check: \sum g(omega) d\omega = 3*Nat norm = sum (dos(1:ndiv)) * de write(*,"('Check: 3*Nat = ',f8.4,5x'zero-point energy (Ry)=',f15.8)") norm,F0 write (*,"('Output file for the Free energy >>> ',$)") read(*,'(a)') filename if ( filename == ' ') then filename = 'fqha.out' write(*,"(' output to file ',a)") trim(filename) end if open(unit=1,file=filename,status='unknown') ! 1 continue write (*,"('Temperature (K) >>> ',$)") read (*,*,end=20,err=20) T if ( T < 0d0 ) then write(*,"('Incorrect T < 0, stopping')") go to 20 end if ! this is Kb in Ry/K a2=8.617d-5/13.6058d0 ! this is 1/Kb in cm^{-1}/K a3=1.0d0/8065.5d0/8.617d-5 Ftot=0.0d0 do i=1,ndiv if (T > 0.d0 .and. nu(i) > 0.d0) Ftot=Ftot+dos(i)*a2*T*log(1.0d0-exp(-a3*nu(i)/T)) enddo Ftot=F0+Ftot*de write(*,"('T=',f8.2,'K, F(T)= ',f15.8,' Ry')") T,Ftot write(1,*) T,Ftot ! go to 1 20 close(1) ! stop end program fqha ! PHonon/PH/sym_and_write_zue.f900000644000175000017500000000546312341332530014721 0ustar mbamba! ! Copyright (C) 2001-2010 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine sym_and_write_zue !----------------------------------------------------------------------- ! ! symmetrize the effective charges in the U-E case (Us=scf,E=bare) ! and write them on iudyn and standard output ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, zv, atm, ityp USE io_global, ONLY : stdout USE cell_base, ONLY : at, bg USE symme, ONLY : symtensor USE efield_mod, ONLY : zstarue, zstarue0 USE modes, ONLY : u USE ph_restart, ONLY : ph_writefile USE control_ph, ONLY : zue, done_zue, xmldyn USE units_ph, ONLY : iudyn implicit none integer :: ipol, jpol, icart, jcart, na, nu, mu, ierr ! counter on polarization ! counter on cartesian coordinates ! counter on atoms and modes ! counter on modes real(DP) :: work (3, 3, nat) ! auxiliary space (note the order of indices) ! IF (.NOT.zue.OR.done_zue) RETURN zstarue(:,:,:) = 0.d0 do jcart = 1, 3 do mu = 1, 3 * nat na = (mu - 1) / 3 + 1 icart = mu - 3 * (na - 1) do nu = 1, 3 * nat zstarue (icart, na, jcart) = zstarue (icart, na, jcart) + & u (mu, nu) * zstarue0 (nu, jcart) enddo enddo enddo ! ! copy to work (a vector with E-U index order) and transform to ! cartesian axis (NOTA BENE: the E index is in crystal axis) ! work(:,:,:) = 0.d0 do jcart = 1, 3 do icart = 1, 3 work (jcart,icart,:) = zstarue(icart,:,1) * bg(jcart,1) + & zstarue(icart,:,2) * bg(jcart,2) + & zstarue(icart,:,3) * bg(jcart,3) enddo enddo ! ! symmetrize ! call symtensor (nat, work) ! ! back to U-E ordering ! do icart = 1, 3 do jcart = 1, 3 zstarue (icart, :, jcart) = work (jcart, icart, :) enddo enddo ! ! add the diagonal part ! do ipol = 1, 3 do na = 1, nat zstarue (ipol, na, ipol) = zstarue (ipol, na, ipol) + zv (ityp (na) ) enddo enddo ! ! write Z_{s,alpha}{beta} on iudyn ! IF (.NOT. xmldyn) THEN write (iudyn, '(/5x, & & "Effective Charges U-E: Z_{s,alpha}{beta}",/)') do na = 1, nat write (iudyn, '(5x,"atom # ",i4)') na write (iudyn, '(3e24.12)') ( (zstarue (ipol, na, jpol) , jpol = 1, & 3) , ipol = 1, 3) enddo ENDIF ! ! write Z_{s,alpha}{beta} on standard output ! done_zue=.true. CALL summarize_zue() CALL ph_writefile('tensors', 0, 0, ierr) return end subroutine sym_and_write_zue PHonon/PH/clean_pw_ph.f900000644000175000017500000000241212341332530013440 0ustar mbamba! ! Copyright (C) 2009 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- SUBROUTINE clean_pw_ph(iq) !----------------------------------------------------------------------- ! ! This routine deallocate all the variables of pwscf and of the ! phonon code, and reset the same variables as after reading input in ! phq_readin, so that it is possible to start a calculation at ! a new q. ! USE kinds, ONLY : DP USE modes, ONLY : nirr, nsymq USE partial, ONLY : done_irr USE disp, ONLY : done_iq USE control_ph, ONLY : rec_code_read USE save_ph, ONLY : restore_ph_input_variables ! IMPLICIT NONE ! INTEGER, INTENT(IN) :: iq ! INTEGER :: irr ! done_iq(iq)=.TRUE. DO irr=1,nirr IF (.NOT.done_irr(irr)) done_iq(iq)=.FALSE. ENDDO CALL clean_pw( .FALSE. ) CALL deallocate_phq() rec_code_read=-1000 nsymq=0 ! ! ... Close the files ! CALL close_phq( .TRUE. ) ! CALL restore_ph_input_variables() ! RETURN END SUBROUTINE clean_pw_ph PHonon/PH/random_matrix.f900000644000175000017500000000531212341332530014027 0ustar mbamba! ! Copyright (C) 2001 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !---------------------------------------------------------------------- subroutine random_matrix_new (irt, nsymq, minus_q, irotmq, nat, & wdyn, lgamma) !---------------------------------------------------------------------- ! ! Create a random hermitian matrix with non zero elements similar to ! the dynamical matrix of the system ! ! USE kinds, only : DP USE random_numbers, ONLY : randy implicit none ! ! The dummy variables ! integer :: nat, irt (48, nat), nsymq, irotmq ! input: number of atoms ! input: index of the rotated atom ! input: the small group of q ! input: the order of the small group ! input: the rotation sending q -> -q complex(DP) :: wdyn (3, 3, nat, nat) ! output: random matrix logical :: lgamma, minus_q ! input: if true q=0 ! input: if true there is a symmetry ! ! The local variables ! integer :: na, nb, ipol, jpol, isymq, irot, ira, iramq ! counters ! ira: rotated atom ! iramq: rotated atom with the q->-q+G symmetry ! ! wdyn (:, :, :, :) = (0d0, 0d0) do na = 1, nat do ipol = 1, 3 wdyn (ipol, ipol, na, na) = CMPLX(2.0_DP * randy () - 1.0_DP, 0.d0,kind=DP) do jpol = ipol + 1, 3 if (lgamma) then wdyn (ipol, jpol, na, na) = CMPLX(2.0_DP * randy () - 1.0_DP, 0.d0,kind=DP) else wdyn (ipol, jpol, na, na) = & CMPLX(2.0_DP * randy () - 1.0_DP, 2.0_DP * randy () - 1.0_DP,kind=DP) endif wdyn (jpol, ipol, na, na) = CONJG(wdyn (ipol, jpol, na, na) ) enddo do nb = na + 1, nat do isymq = 1, nsymq irot = isymq ira = irt (irot, na) if (minus_q) then iramq = irt (irotmq, na) else iramq = 0 endif if ( (nb == ira) .or. (nb == iramq) ) then do jpol = 1, 3 if (lgamma) then wdyn (ipol, jpol, na, nb) = CMPLX(2.0_DP*randy () - 1.0_DP, 0.d0,kind=DP) else wdyn (ipol, jpol, na, nb) = & CMPLX(2.0_DP*randy()-1.0_DP, 2.0_DP*randy()-1.0_DP,kind=DP) endif wdyn(jpol, ipol, nb, na) = CONJG(wdyn(ipol, jpol, na, nb)) enddo goto 10 endif enddo 10 continue enddo enddo enddo return end subroutine random_matrix_new PHonon/PH/drhodvnl.f900000644000175000017500000002340712341332530013010 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- subroutine drhodvnl (ik, ikk, nper, nu_i0, wdyn, dbecq, dalpq) !----------------------------------------------------------------------- ! ! This routine compute the term of the dynamical matrix due to ! the orthogonality constraint. Only the part which is due to ! the nonlocal terms is computed here ! ! USE kinds, ONLY : DP USE ions_base, ONLY : nat, ntyp => nsp, ityp USE noncollin_module, ONLY : noncolin, npol USE uspp, ONLY : okvan, nkb USE uspp_param,ONLY : nh, nhm USE becmod, ONLY : bec_type USE wvfct, ONLY : nbnd, et USE klist, ONLY : wk USE lsda_mod, ONLY : current_spin, nspin USE spin_orb, ONLY : lspinorb USE phus, ONLY : int1, int1_nc, int2, int2_so, becp1, alphap USE mp_bands, ONLY: intra_bgrp_comm USE mp, ONLY: mp_sum implicit none integer :: ik, ikk, nper, nu_i0 ! input: the current k point ! input: the number of perturbations ! input: the initial mode TYPE(bec_type) :: dbecq(nper), dalpq(3,nper) ! input: the becp with psi_{k+q} ! input: the alphap with psi_{k} complex(DP) :: wdyn (3 * nat, 3 * nat) ! output: the term of the dynamical matryx complex(DP) :: ps, ps_nc(npol), dynwrk (3 * nat, 3 * nat) ! dynamical matrix complex(DP) , allocatable :: ps1 (:,:), ps2 (:,:,:) complex(DP) , allocatable :: ps1_nc (:,:,:), ps2_nc (:,:,:,:), & deff_nc(:,:,:,:) real(DP), allocatable :: deff(:,:,:) integer :: ibnd, ijkb0, ijkb0b, ih, jh, ikb, jkb, ipol, & startb, lastb, iper, na, nb, nt, ntb, mu, nu, is, js, ijs ! counters IF (noncolin) THEN allocate (ps1_nc ( nkb, npol, nbnd)) allocate (ps2_nc ( nkb, npol, nbnd, 3)) allocate (deff_nc ( nhm, nhm, nat, nspin )) ps1_nc = (0.d0, 0.d0) ps2_nc = (0.d0, 0.d0) ELSE allocate (ps1 ( nkb , nbnd)) allocate (ps2 ( nkb , nbnd , 3)) allocate (deff ( nhm, nhm, nat )) ps1 = (0.d0, 0.d0) ps2 = (0.d0, 0.d0) END IF dynwrk (:, :) = (0.d0, 0.d0) call divide (intra_bgrp_comm, nbnd, startb, lastb) ! ! Here we prepare the two terms ! do ibnd = startb, lastb IF (noncolin) THEN CALL compute_deff_nc(deff_nc,et(ibnd,ikk)) ELSE CALL compute_deff(deff,et(ibnd,ikk)) ENDIF ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then do ih = 1, nh (nt) ikb = ijkb0 + ih do jh = 1, nh (nt) jkb = ijkb0 + jh IF (noncolin) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps1_nc(ikb,is,ibnd)=ps1_nc(ikb,is,ibnd) + & deff_nc(ih,jh,na,ijs) * becp1(ik)%nc(jkb,js,ibnd) END DO END DO ELSE ps1 (ikb, ibnd) = ps1 (ikb, ibnd) + & deff(ih,jh,na)*becp1(ik)%k(jkb,ibnd) END IF do ipol = 1, 3 IF (noncolin) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps2_nc(ikb,is,ibnd,ipol) = & ps2_nc(ikb,is,ibnd,ipol)+ & deff_nc(ih,jh,na,ijs) * & alphap(ipol,ik)%nc(jkb,js,ibnd) END DO END DO ELSE ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + & deff(ih,jh,na) * alphap(ipol,ik)%k(jkb,ibnd) END IF IF (okvan) THEN IF (noncolin) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps2_nc (ikb, is, ibnd, ipol) = & ps2_nc (ikb, is, ibnd, ipol) + & int1_nc(ih, jh, ipol, na, ijs) * & becp1(ik)%nc (jkb, js, ibnd) END DO END DO ELSE ps2 (ikb, ibnd, ipol) = & ps2 (ikb, ibnd, ipol) + & int1 (ih, jh, ipol, na, current_spin) * & becp1(ik)%k (jkb, ibnd) END IF END IF enddo ! ipol enddo ! jh enddo ! ih ijkb0 = ijkb0 + nh (nt) endif enddo ! na enddo ! nt enddo ! nbnd ! ! Here starts the loop on the atoms (rows) ! ijkb0 = 0 do nt = 1, ntyp do na = 1, nat if (ityp (na) == nt) then do ipol = 1, 3 mu = 3 * (na - 1) + ipol do ibnd = startb, lastb do ih = 1, nh (nt) ikb = ijkb0 + ih do iper = 1, nper nu = nu_i0 + iper IF (noncolin) THEN DO is=1, npol dynwrk (nu, mu) = dynwrk (nu, mu) +2.d0*wk(ikk)* & (ps2_nc(ikb,is,ibnd,ipol)* & CONJG(dbecq(iper)%nc(ikb,is,ibnd))+ & ps1_nc(ikb,is,ibnd)*CONJG( & dalpq(ipol,iper)%nc(ikb,is,ibnd)) ) END DO ELSE dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0 * wk (ikk) * (ps2 (ikb, ibnd, ipol) * & CONJG(dbecq(iper)%k(ikb, ibnd) ) + & ps1(ikb,ibnd) * CONJG(dalpq(ipol,iper)%k(ikb,ibnd))) END IF enddo enddo if (okvan) then ijkb0b = 0 do ntb = 1, ntyp do nb = 1, nat if (ityp (nb) == ntb) then do ih = 1, nh (ntb) ikb = ijkb0b + ih IF (noncolin) THEN ps_nc = (0.d0, 0.d0) ELSE ps = (0.d0, 0.d0) END IF do jh = 1, nh (ntb) jkb = ijkb0b + jh IF (noncolin) THEN IF (lspinorb) THEN ijs=0 DO is=1, npol DO js=1, npol ijs=ijs+1 ps_nc(is)=ps_nc(is)+ & int2_so(ih,jh,ipol,na,nb,ijs)*& becp1(ik)%nc(jkb, js, ibnd) END DO END DO ELSE DO is=1, npol ps_nc(is)=ps_nc(is)+ & int2(ih,jh,ipol,na,nb)*& becp1(ik)%nc(jkb, is, ibnd) END DO END IF ELSE ps = ps + int2 (ih, jh, ipol, na, nb) * & becp1(ik)%k (jkb, ibnd) ENDIF enddo do iper = 1, nper nu = nu_i0 + iper IF (noncolin) THEN DO is=1, npol dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0 * wk (ikk) * ps_nc(is) * & CONJG(dbecq(iper)%nc(ikb, is, ibnd)) END DO ELSE dynwrk (nu, mu) = dynwrk (nu, mu) + & 2.d0 * wk (ikk) * ps * & CONJG(dbecq(iper)%k(ikb,ibnd) ) END IF enddo enddo ijkb0b = ijkb0b + nh (ntb) endif enddo enddo endif enddo enddo ijkb0 = ijkb0 + nh (nt) endif enddo enddo call mp_sum ( dynwrk, intra_bgrp_comm ) wdyn (:,:) = wdyn (:,:) + dynwrk (:,:) IF (noncolin) THEN deallocate (ps2_nc) deallocate (ps1_nc) deallocate (deff_nc) ELSE deallocate (ps2) deallocate (deff) END IF return end subroutine drhodvnl PHonon/PH/q_points_wannier.f900000644000175000017500000000611512341332530014544 0ustar mbamba! ! Copyright (C) 2001-2007 PWSCF group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !------------------------------------------------ SUBROUTINE q_points_wannier ( ) !----------========------------------------------ USE kinds, ONLY : dp USE io_global, ONLY : stdout, ionode, ionode_id USE io_files, ONLY : prefix USE mp, ONLY : mp_bcast USE mp_world, ONLY : world_comm USE disp, ONLY : nq1, nq2, nq3, x_q, nqs, lgamma_iq USE output, ONLY : fildyn USE el_phon, ONLY : wan_index_dyn USE dfile_autoname, ONLY : dfile_get_qlist USE dfile_star, ONLY : dvscf_star USE io_files, ONLY : prefix USE control_ph, ONLY : last_q USE mp_images, ONLY : intra_image_comm implicit none integer :: i, iq, ierr, iudyn = 26 logical :: exist_gamma logical :: exst real(DP), allocatable :: wq(:) ! ! calculate the Monkhorst-Pack grid ! if( nq1 <= 0 .or. nq2 <= 0 .or. nq3 <= 0 ) & call errore('q_points_wannier','nq1 or nq2 or nq3 <= 0',1) nqs=nq1*nq2*nq3 if(last_q.lt.nqs.and.last_q.gt.0) nqs=last_q allocate (lgamma_iq(nqs)) allocate (x_q(3,nqs)) allocate(wan_index_dyn(nqs)) ! here read q_points CALL dfile_get_qlist(x_q, nqs, dvscf_star%ext, TRIM(dvscf_star%dir)//prefix, wan_index_dyn ) call mp_bcast(x_q,ionode_id, world_comm) call mp_bcast(wan_index_dyn, ionode_id, world_comm) ! ! Check if the Gamma point is one of the points and put ! exist_gamma = .false. do iq = 1, nqs if ( abs(x_q(1,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(2,iq)) .lt. 1.0e-10_dp .and. & abs(x_q(3,iq)) .lt. 1.0e-10_dp ) then exist_gamma = .true. if (iq .ne. 1) then call errore('q_points_wannier','first q in dirfile must be Gamma',1) end if end if end do lgamma_iq=.FALSE. lgamma_iq(1)=.TRUE. ! ! Write the q points in the output ! write(stdout, '(//5x,"Dynamical matrices for (", 3(i2,","),") & & uniform grid of q-points")') nq1, nq2, nq3 write(stdout, '(5x,"(",i4,"q-points):")') nqs write(stdout, '(5x," N xq(1) xq(2) xq(3) " )') do iq = 1, nqs write(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq) end do ! IF ( .NOT. exist_gamma) & CALL errore('q_points_wannier','Gamma is not a q point',1) ! ! ... write the information on the grid of q-points to file ! IF (ionode) & OPEN (unit=iudyn, file=TRIM(fildyn)//'0_qstar', status='unknown', iostat=ierr) CALL mp_bcast(ierr, ionode_id, intra_image_comm) IF ( ierr > 0 ) CALL errore ('q_point_wannier','cannot open file ' & & // TRIM(fildyn) // '0_qstar', ierr) IF (ionode) THEN WRITE (iudyn, '(3i4)' ) nq1, nq2, nq3 WRITE (iudyn, '( i4)' ) nqs DO iq = 1, nqs WRITE (iudyn, '(3e24.15)') x_q(1,iq), x_q(2,iq), x_q(3,iq) END DO CLOSE (unit=iudyn) END IF return end subroutine q_points_wannier ! PHonon/PH/smallgq.f900000644000175000017500000000655412341332530012634 0ustar mbamba! ! Copyright (C) 2001 - 2012 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !----------------------------------------------------------------------- subroutine set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) !----------------------------------------------------------------------- ! ! This routine calculates the possible vectors G associated ! to the symmetries of the small group of q: Sq -> q + G ! Furthermore if minus_q and irotmq are set if finds the G for Sq -> -q+G. ! ! The dummy variables ! USE kinds, ONLY : DP USE cell_base, ONLY : bg, at USE control_ph, ONLY : lgamma implicit none REAL(DP), PARAMETER :: accep=1.e-5_dp real(DP), INTENT(IN) :: xq (3) ! input: the q point real(DP), INTENT(OUT) ::gi (3, 48), gimq (3) ! output: the G associated to a symmetry:[S(irotq)*q - q] ! output: the G associated to: [S(irotmq)*q + q] LOGICAL, INTENT(IN) :: minus_q ! input: .t. if there is sym.ops. such that Sq=-q+G INTEGER, INTENT(IN) :: s (3, 3, 48), nsymq, nsym ! input: the symmetry matrices ! input: dimension of the small group of q INTEGER, INTENT(OUT) :: irotmq ! input: op. symmetry: s_irotmq(q)=-q+G real(DP) :: wrk (3), aq (3), raq (3), zero (3) ! additional space to compute gi and gimq ! q vector in crystal basis ! the rotated of the q vector ! the zero vector integer :: isym, ipol, jpol ! counter on symmetry operations ! counter on polarizations ! counter on polarizations logical :: eqvect ! logical function, check if two vectors are equal ! ! Set to zero some variables and transform xq to the crystal basis ! zero = 0.d0 gi = 0.d0 gimq = 0.d0 irotmq = 0 IF (lgamma) THEN irotmq=1 RETURN ENDIF aq = xq call cryst_to_cart (1, aq, at, - 1) ! ! test all symmetries to see if the operation S sends q in q+G ... ! do isym = 1, nsymq raq = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq (ipol) = raq (ipol) + DBLE (s (ipol, jpol, isym) ) * & aq (jpol) enddo enddo if (.NOT. eqvect (raq, aq, zero, accep) ) CALL errore('set_giq',& 'problems with the input group',1) do ipol = 1, 3 wrk (ipol) = raq (ipol) - aq (ipol) enddo call cryst_to_cart (1, wrk, bg, 1) gi (:, isym) = wrk (:) IF (irotmq == 0) THEN raq=-raq IF (eqvect (raq, aq, zero, accep)) THEN irotmq=isym wrk = aq - raq call cryst_to_cart (1, wrk, bg, 1) gimq = wrk ENDIF ENDIF enddo ! ! ... and in -q+G ! if (minus_q.and.irotmq==0) then do isym = nsymq+1,nsym raq = 0.d0 do ipol = 1, 3 do jpol = 1, 3 raq (ipol) = raq (ipol) + DBLE (s (ipol, jpol, isym) ) * & aq (jpol) enddo enddo raq=-raq if (eqvect (raq, aq, zero, accep) ) then wrk = aq - raq call cryst_to_cart (1, wrk, bg, 1) gimq (:) = wrk (:) irotmq=isym endif if (irotmq /= 0 ) exit enddo endif IF (minus_q.AND. irotmq == 0 ) & CALL errore('set_giq','problem with minus_q',1) ! return end subroutine set_giq PHonon/PH/make.depend0000644000175000017500000016743412341332530012757 0ustar mbambaacfdtest.o : ../../Modules/kind.o add_dkmds.o : ../../Modules/becmod.o add_dkmds.o : ../../Modules/cell_base.o add_dkmds.o : ../../Modules/ions_base.o add_dkmds.o : ../../Modules/kind.o add_dkmds.o : ../../Modules/noncol.o add_dkmds.o : ../../Modules/recvec.o add_dkmds.o : ../../Modules/uspp.o add_dkmds.o : ../../Modules/wavefunctions.o add_dkmds.o : ../../PW/src/pwcom.o add_dkmds.o : phcom.o add_for_charges.o : ../../Modules/becmod.o add_for_charges.o : ../../Modules/cell_base.o add_for_charges.o : ../../Modules/ions_base.o add_for_charges.o : ../../Modules/kind.o add_for_charges.o : ../../Modules/noncol.o add_for_charges.o : ../../Modules/recvec.o add_for_charges.o : ../../Modules/uspp.o add_for_charges.o : ../../PW/src/pwcom.o add_for_charges.o : phcom.o add_zstar_ue.o : ../../Modules/io_files.o add_zstar_ue.o : ../../Modules/kind.o add_zstar_ue.o : ../../Modules/noncol.o add_zstar_ue.o : ../../Modules/uspp.o add_zstar_ue.o : ../../Modules/wavefunctions.o add_zstar_ue.o : ../../PW/src/buffers.o add_zstar_ue.o : ../../PW/src/pwcom.o add_zstar_ue.o : phcom.o add_zstar_ue_us.o : ../../Modules/io_files.o add_zstar_ue_us.o : ../../Modules/kind.o add_zstar_ue_us.o : ../../Modules/mp.o add_zstar_ue_us.o : ../../Modules/mp_bands.o add_zstar_ue_us.o : ../../Modules/noncol.o add_zstar_ue_us.o : ../../Modules/uspp.o add_zstar_ue_us.o : ../../Modules/wavefunctions.o add_zstar_ue_us.o : ../../PW/src/buffers.o add_zstar_ue_us.o : ../../PW/src/pwcom.o add_zstar_ue_us.o : phcom.o addcore.o : ../../Modules/cell_base.o addcore.o : ../../Modules/fft_base.o addcore.o : ../../Modules/fft_interfaces.o addcore.o : ../../Modules/ions_base.o addcore.o : ../../Modules/kind.o addcore.o : ../../Modules/recvec.o addcore.o : ../../Modules/uspp.o addcore.o : phcom.o adddvepsi_us.o : ../../Modules/becmod.o adddvepsi_us.o : ../../Modules/control_flags.o adddvepsi_us.o : ../../Modules/ions_base.o adddvepsi_us.o : ../../Modules/kind.o adddvepsi_us.o : ../../Modules/noncol.o adddvepsi_us.o : ../../Modules/uspp.o adddvepsi_us.o : ../../PW/src/pwcom.o adddvepsi_us.o : phcom.o adddvscf.o : ../../Modules/ions_base.o adddvscf.o : ../../Modules/kind.o adddvscf.o : ../../Modules/noncol.o adddvscf.o : ../../Modules/uspp.o adddvscf.o : ../../PW/src/pwcom.o adddvscf.o : phcom.o addnlcc.o : ../../Modules/cell_base.o addnlcc.o : ../../Modules/fft_base.o addnlcc.o : ../../Modules/funct.o addnlcc.o : ../../Modules/ions_base.o addnlcc.o : ../../Modules/kind.o addnlcc.o : ../../Modules/mp.o addnlcc.o : ../../Modules/mp_bands.o addnlcc.o : ../../Modules/noncol.o addnlcc.o : ../../Modules/recvec.o addnlcc.o : ../../PW/src/scf_mod.o addnlcc.o : phcom.o addnlcc_zstar_eu_us.o : ../../Modules/cell_base.o addnlcc_zstar_eu_us.o : ../../Modules/fft_base.o addnlcc_zstar_eu_us.o : ../../Modules/funct.o addnlcc_zstar_eu_us.o : ../../Modules/kind.o addnlcc_zstar_eu_us.o : ../../Modules/mp_pools.o addnlcc_zstar_eu_us.o : ../../Modules/noncol.o addnlcc_zstar_eu_us.o : ../../Modules/recvec.o addnlcc_zstar_eu_us.o : ../../PW/src/scf_mod.o addnlcc_zstar_eu_us.o : phcom.o addusdbec.o : ../../Modules/becmod.o addusdbec.o : ../../Modules/ions_base.o addusdbec.o : ../../Modules/kind.o addusdbec.o : ../../Modules/mp_bands.o addusdbec.o : ../../Modules/uspp.o addusdbec.o : ../../PW/src/pwcom.o addusdbec.o : phcom.o addusdbec_nc.o : ../../Modules/becmod.o addusdbec_nc.o : ../../Modules/ions_base.o addusdbec_nc.o : ../../Modules/kind.o addusdbec_nc.o : ../../Modules/mp_bands.o addusdbec_nc.o : ../../Modules/noncol.o addusdbec_nc.o : ../../Modules/uspp.o addusdbec_nc.o : ../../PW/src/pwcom.o addusdbec_nc.o : phcom.o addusddens.o : ../../Modules/cell_base.o addusddens.o : ../../Modules/fft_base.o addusddens.o : ../../Modules/fft_interfaces.o addusddens.o : ../../Modules/ions_base.o addusddens.o : ../../Modules/kind.o addusddens.o : ../../Modules/noncol.o addusddens.o : ../../Modules/paw_variables.o addusddens.o : ../../Modules/recvec.o addusddens.o : ../../Modules/uspp.o addusddens.o : ../../Modules/wavefunctions.o addusddens.o : ../../PW/src/buffers.o addusddens.o : phcom.o addusddense.o : ../../Modules/fft_base.o addusddense.o : ../../Modules/fft_interfaces.o addusddense.o : ../../Modules/ions_base.o addusddense.o : ../../Modules/kind.o addusddense.o : ../../Modules/noncol.o addusddense.o : ../../Modules/recvec.o addusddense.o : ../../Modules/uspp.o addusddense.o : phcom.o addusdynmat.o : ../../Modules/ions_base.o addusdynmat.o : ../../Modules/kind.o addusdynmat.o : ../../Modules/noncol.o addusdynmat.o : ../../Modules/uspp.o addusdynmat.o : ../../PW/src/pwcom.o addusdynmat.o : phcom.o addusldos.o : ../../Modules/fft_base.o addusldos.o : ../../Modules/fft_interfaces.o addusldos.o : ../../Modules/ions_base.o addusldos.o : ../../Modules/kind.o addusldos.o : ../../Modules/noncol.o addusldos.o : ../../Modules/recvec.o addusldos.o : ../../Modules/uspp.o addusldos.o : ../../Modules/wavefunctions.o allocate_part.o : elph.o allocate_part.o : phcom.o allocate_pert.o : ../../Modules/ions_base.o allocate_pert.o : phcom.o allocate_phq.o : ../../Modules/becmod.o allocate_phq.o : ../../Modules/fft_base.o allocate_phq.o : ../../Modules/ions_base.o allocate_phq.o : ../../Modules/kind.o allocate_phq.o : ../../Modules/noncol.o allocate_phq.o : ../../Modules/paw_variables.o allocate_phq.o : ../../Modules/recvec.o allocate_phq.o : ../../Modules/uspp.o allocate_phq.o : ../../Modules/wavefunctions.o allocate_phq.o : ../../PW/src/pwcom.o allocate_phq.o : elph.o allocate_phq.o : phcom.o allocate_phq.o : ramanm.o apply_dpot.o : ../../Modules/fft_base.o apply_dpot.o : ../../Modules/kind.o apply_dpot.o : ../../Modules/mp_bands.o apply_dpot.o : ../../Modules/noncol.o apply_dpot.o : ../../PW/src/pwcom.o bcast_ph_input.o : ../../Modules/control_flags.o bcast_ph_input.o : ../../Modules/input_parameters.o bcast_ph_input.o : ../../Modules/io_files.o bcast_ph_input.o : ../../Modules/io_global.o bcast_ph_input.o : ../../Modules/ions_base.o bcast_ph_input.o : ../../Modules/mp.o bcast_ph_input.o : ../../Modules/mp_world.o bcast_ph_input.o : ../../Modules/run_info.o bcast_ph_input.o : dfile_star.o bcast_ph_input.o : elph.o bcast_ph_input.o : phcom.o bcast_ph_input.o : ramanm.o ccg_psi.o : ../../Modules/kind.o ccg_psi.o : ../../Modules/noncol.o cch_psi_all.o : ../../Modules/becmod.o cch_psi_all.o : ../../Modules/kind.o cch_psi_all.o : ../../Modules/mp.o cch_psi_all.o : ../../Modules/mp_bands.o cch_psi_all.o : ../../Modules/noncol.o cch_psi_all.o : ../../Modules/uspp.o cch_psi_all.o : ../../PW/src/pwcom.o cch_psi_all.o : phcom.o cft_wave.o : ../../Modules/fft_base.o cft_wave.o : ../../Modules/fft_interfaces.o cft_wave.o : ../../Modules/kind.o cft_wave.o : ../../Modules/mp_bands.o cft_wave.o : ../../Modules/noncol.o cft_wave.o : ../../Modules/recvec.o cft_wave.o : ../../PW/src/pwcom.o cft_wave.o : phcom.o cg_psi.o : ../../Modules/kind.o cg_psi.o : ../../Modules/noncol.o cgsolve_all.o : ../../Modules/control_flags.o cgsolve_all.o : ../../Modules/kind.o cgsolve_all.o : ../../Modules/mp.o cgsolve_all.o : ../../Modules/mp_bands.o cgsolve_all.o : ../../Modules/recvec.o cgsolve_all_imfreq.o : ../../Modules/kind.o cgsolve_all_imfreq.o : ../../Modules/mp.o cgsolve_all_imfreq.o : ../../Modules/mp_world.o ch_psi_all.o : ../../Modules/becmod.o ch_psi_all.o : ../../Modules/control_flags.o ch_psi_all.o : ../../Modules/fft_base.o ch_psi_all.o : ../../Modules/kind.o ch_psi_all.o : ../../Modules/mp.o ch_psi_all.o : ../../Modules/mp_bands.o ch_psi_all.o : ../../Modules/noncol.o ch_psi_all.o : ../../Modules/uspp.o ch_psi_all.o : ../../Modules/wavefunctions.o ch_psi_all.o : ../../PW/src/pwcom.o ch_psi_all.o : ../../PW/src/realus.o ch_psi_all.o : phcom.o check_if_partial_dyn.o : ../../Modules/control_flags.o check_if_partial_dyn.o : ../../Modules/ions_base.o check_if_partial_dyn.o : ../../Modules/kind.o check_if_partial_dyn.o : ../../PW/src/symm_base.o check_if_partial_dyn.o : phcom.o check_initial_status.o : ../../Modules/control_flags.o check_initial_status.o : ../../Modules/io_files.o check_initial_status.o : ../../Modules/io_global.o check_initial_status.o : ../../Modules/ions_base.o check_initial_status.o : ../../Modules/mp.o check_initial_status.o : ../../Modules/mp_global.o check_initial_status.o : ../../Modules/mp_images.o check_initial_status.o : ../../Modules/wrappers.o check_initial_status.o : ../../Modules/xml_io_base.o check_initial_status.o : ../../PW/src/io_rho_xml.o check_initial_status.o : ../../PW/src/pwcom.o check_initial_status.o : ../../PW/src/scf_mod.o check_initial_status.o : ../../PW/src/symm_base.o check_initial_status.o : acfdtest.o check_initial_status.o : elph.o check_initial_status.o : ph_restart.o check_initial_status.o : phcom.o check_initial_status.o : save_ph_input.o check_q_points_sym.o : ../../Modules/kind.o check_restart_recover.o : ../../Modules/io_files.o chi_test.o : ../../Modules/fft_base.o chi_test.o : ../../Modules/kind.o chi_test.o : ../../Modules/wavefunctions.o chi_test.o : ../../PW/src/buffers.o chi_test.o : ../../PW/src/pwcom.o chi_test.o : phcom.o chi_test.o : ramanm.o clean_pw_ph.o : ../../Modules/kind.o clean_pw_ph.o : phcom.o clean_pw_ph.o : save_ph_input.o clinear.o : ../../Modules/kind.o close_phq.o : ../../Modules/control_flags.o close_phq.o : ../../Modules/io_files.o close_phq.o : ../../Modules/io_global.o close_phq.o : ../../Modules/paw_variables.o close_phq.o : ../../Modules/uspp.o close_phq.o : ../../PW/src/buffers.o close_phq.o : elph.o close_phq.o : phcom.o close_phq.o : ramanm.o close_phq.o : write_rec.o commutator_Hx_psi.o : ../../Modules/becmod.o commutator_Hx_psi.o : ../../Modules/cell_base.o commutator_Hx_psi.o : ../../Modules/control_flags.o commutator_Hx_psi.o : ../../Modules/io_global.o commutator_Hx_psi.o : ../../Modules/ions_base.o commutator_Hx_psi.o : ../../Modules/kind.o commutator_Hx_psi.o : ../../Modules/noncol.o commutator_Hx_psi.o : ../../Modules/recvec.o commutator_Hx_psi.o : ../../Modules/uspp.o commutator_Hx_psi.o : ../../Modules/wavefunctions.o commutator_Hx_psi.o : ../../PW/src/pwcom.o compute_alphasum.o : ../../Modules/ions_base.o compute_alphasum.o : ../../Modules/kind.o compute_alphasum.o : ../../Modules/noncol.o compute_alphasum.o : ../../Modules/paw_variables.o compute_alphasum.o : ../../Modules/uspp.o compute_alphasum.o : ../../PW/src/pwcom.o compute_alphasum.o : phcom.o compute_becalp.o : ../../Modules/becmod.o compute_becalp.o : ../../Modules/cell_base.o compute_becalp.o : ../../Modules/io_files.o compute_becalp.o : ../../Modules/kind.o compute_becalp.o : ../../Modules/noncol.o compute_becalp.o : ../../Modules/paw_variables.o compute_becalp.o : ../../Modules/recvec.o compute_becalp.o : ../../Modules/uspp.o compute_becalp.o : ../../PW/src/buffers.o compute_becalp.o : ../../PW/src/pwcom.o compute_becalp.o : phcom.o compute_becsum_ph.o : ../../Modules/ions_base.o compute_becsum_ph.o : ../../Modules/kind.o compute_becsum_ph.o : ../../Modules/noncol.o compute_becsum_ph.o : ../../Modules/paw_variables.o compute_becsum_ph.o : ../../Modules/uspp.o compute_becsum_ph.o : ../../PW/src/pwcom.o compute_becsum_ph.o : phcom.o compute_drhous.o : ../../Modules/becmod.o compute_drhous.o : ../../Modules/fft_base.o compute_drhous.o : ../../Modules/fft_interfaces.o compute_drhous.o : ../../Modules/io_files.o compute_drhous.o : ../../Modules/ions_base.o compute_drhous.o : ../../Modules/kind.o compute_drhous.o : ../../Modules/recvec.o compute_drhous.o : ../../Modules/uspp.o compute_drhous.o : ../../Modules/wavefunctions.o compute_drhous.o : ../../PW/src/buffers.o compute_drhous.o : ../../PW/src/pwcom.o compute_drhous.o : phcom.o compute_drhous_nc.o : ../../Modules/becmod.o compute_drhous_nc.o : ../../Modules/fft_base.o compute_drhous_nc.o : ../../Modules/fft_interfaces.o compute_drhous_nc.o : ../../Modules/io_files.o compute_drhous_nc.o : ../../Modules/ions_base.o compute_drhous_nc.o : ../../Modules/kind.o compute_drhous_nc.o : ../../Modules/noncol.o compute_drhous_nc.o : ../../Modules/recvec.o compute_drhous_nc.o : ../../Modules/uspp.o compute_drhous_nc.o : ../../Modules/wavefunctions.o compute_drhous_nc.o : ../../PW/src/buffers.o compute_drhous_nc.o : ../../PW/src/pwcom.o compute_drhous_nc.o : phcom.o compute_dvloc.o : ../../Modules/cell_base.o compute_dvloc.o : ../../Modules/fft_base.o compute_dvloc.o : ../../Modules/fft_interfaces.o compute_dvloc.o : ../../Modules/ions_base.o compute_dvloc.o : ../../Modules/kind.o compute_dvloc.o : ../../Modules/recvec.o compute_dvloc.o : phcom.o compute_nldyn.o : ../../Modules/becmod.o compute_nldyn.o : ../../Modules/ions_base.o compute_nldyn.o : ../../Modules/kind.o compute_nldyn.o : ../../Modules/mp.o compute_nldyn.o : ../../Modules/mp_bands.o compute_nldyn.o : ../../Modules/noncol.o compute_nldyn.o : ../../Modules/uspp.o compute_nldyn.o : ../../PW/src/pwcom.o compute_nldyn.o : phcom.o compute_vsgga.o : ../../Modules/cell_base.o compute_vsgga.o : ../../Modules/constants.o compute_vsgga.o : ../../Modules/fft_base.o compute_vsgga.o : ../../Modules/funct.o compute_vsgga.o : ../../Modules/kind.o compute_vsgga.o : ../../Modules/noncol.o compute_vsgga.o : ../../Modules/recvec.o compute_vsgga.o : ../../PW/src/pwcom.o compute_weight.o : ../../Modules/kind.o compute_weight.o : ../../Modules/paw_variables.o compute_weight.o : ../../PW/src/pwcom.o compute_weight.o : phcom.o d2ionq.o : ../../Modules/constants.o d2ionq.o : ../../Modules/io_global.o d2ionq.o : ../../Modules/kind.o d2ionq.o : ../../Modules/mp.o d2ionq.o : ../../Modules/mp_bands.o d2mxc.o : ../../Modules/kind.o davcio_drho.o : ../../Modules/fft_base.o davcio_drho.o : ../../Modules/io_global.o davcio_drho.o : ../../Modules/kind.o davcio_drho.o : ../../Modules/mp.o davcio_drho.o : ../../Modules/mp_images.o davcio_drho.o : ../../Modules/mp_pools.o davcio_drho.o : ../../Modules/noncol.o deallocate_part.o : elph.o deallocate_part.o : phcom.o deallocate_phq.o : ../../Modules/becmod.o deallocate_phq.o : ../../Modules/noncol.o deallocate_phq.o : ../../Modules/wavefunctions.o deallocate_phq.o : elph.o deallocate_phq.o : phcom.o deallocate_phq.o : ramanm.o dfile_autoname.o : ../../Modules/io_global.o dfile_autoname.o : ../../Modules/kind.o dfile_star.o : ../../Modules/cell_base.o dfile_star.o : ../../Modules/constants.o dfile_star.o : ../../Modules/fft_base.o dfile_star.o : ../../Modules/io_files.o dfile_star.o : ../../Modules/io_global.o dfile_star.o : ../../Modules/ions_base.o dfile_star.o : ../../Modules/kind.o dfile_star.o : ../../Modules/mp.o dfile_star.o : ../../Modules/mp_images.o dfile_star.o : ../../Modules/noncol.o dfile_star.o : ../../Modules/wrappers.o dfile_star.o : ../../PW/src/pwcom.o dfile_star.o : ../../PW/src/symm_base.o dfile_star.o : dfile_autoname.o dfile_star.o : phcom.o dgradcorr.o : ../../Modules/constants.o dgradcorr.o : ../../Modules/control_flags.o dgradcorr.o : ../../Modules/fft_base.o dgradcorr.o : ../../Modules/fft_interfaces.o dgradcorr.o : ../../Modules/kind.o dgradcorr.o : ../../Modules/noncol.o dgradcorr.o : ../../Modules/recvec.o dgradcorr.o : ../../PW/src/pwcom.o dgradcorr.o : phcom.o dhdrhopsi.o : ../../Modules/becmod.o dhdrhopsi.o : ../../Modules/cell_base.o dhdrhopsi.o : ../../Modules/fft_base.o dhdrhopsi.o : ../../Modules/io_files.o dhdrhopsi.o : ../../Modules/kind.o dhdrhopsi.o : ../../Modules/mp.o dhdrhopsi.o : ../../Modules/mp_bands.o dhdrhopsi.o : ../../Modules/mp_pools.o dhdrhopsi.o : ../../Modules/uspp.o dhdrhopsi.o : ../../Modules/wavefunctions.o dhdrhopsi.o : ../../PW/src/buffers.o dhdrhopsi.o : ../../PW/src/pwcom.o dhdrhopsi.o : phcom.o dhdrhopsi.o : ramanm.o dielec.o : ../../Modules/cell_base.o dielec.o : ../../Modules/constants.o dielec.o : ../../Modules/io_global.o dielec.o : ../../Modules/kind.o dielec.o : ../../Modules/mp.o dielec.o : ../../Modules/mp_bands.o dielec.o : ../../Modules/mp_pools.o dielec.o : ../../Modules/noncol.o dielec.o : ../../PW/src/buffers.o dielec.o : ../../PW/src/pwcom.o dielec.o : ../../PW/src/symme.o dielec.o : ph_restart.o dielec.o : phcom.o dielec_test.o : ../../Modules/cell_base.o dielec_test.o : ../../Modules/constants.o dielec_test.o : ../../Modules/io_files.o dielec_test.o : ../../Modules/kind.o dielec_test.o : ../../Modules/mp.o dielec_test.o : ../../Modules/mp_bands.o dielec_test.o : ../../Modules/mp_pools.o dielec_test.o : ../../Modules/wavefunctions.o dielec_test.o : ../../PW/src/buffers.o dielec_test.o : ../../PW/src/pwcom.o dielec_test.o : ../../PW/src/symme.o dielec_test.o : phcom.o dielec_test.o : ramanm.o do_phonon.o : elph.o do_phonon.o : phcom.o drho.o : ../../Modules/becmod.o drho.o : ../../Modules/cell_base.o drho.o : ../../Modules/fft_base.o drho.o : ../../Modules/ions_base.o drho.o : ../../Modules/kind.o drho.o : ../../Modules/mp.o drho.o : ../../Modules/mp_bands.o drho.o : ../../Modules/mp_pools.o drho.o : ../../Modules/noncol.o drho.o : ../../Modules/paw_variables.o drho.o : ../../Modules/recvec.o drho.o : ../../Modules/uspp.o drho.o : ../../PW/src/buffers.o drho.o : ../../PW/src/pwcom.o drho.o : phcom.o drhodv.o : ../../Modules/becmod.o drhodv.o : ../../Modules/cell_base.o drhodv.o : ../../Modules/fft_base.o drhodv.o : ../../Modules/io_files.o drhodv.o : ../../Modules/io_global.o drhodv.o : ../../Modules/ions_base.o drhodv.o : ../../Modules/kind.o drhodv.o : ../../Modules/mp.o drhodv.o : ../../Modules/mp_pools.o drhodv.o : ../../Modules/noncol.o drhodv.o : ../../Modules/recvec.o drhodv.o : ../../Modules/uspp.o drhodv.o : ../../PW/src/buffers.o drhodv.o : ../../PW/src/pwcom.o drhodv.o : phcom.o drhodvloc.o : ../../Modules/cell_base.o drhodvloc.o : ../../Modules/fft_base.o drhodvloc.o : ../../Modules/ions_base.o drhodvloc.o : ../../Modules/kind.o drhodvloc.o : ../../Modules/mp.o drhodvloc.o : ../../Modules/mp_bands.o drhodvloc.o : ../../Modules/noncol.o drhodvloc.o : ../../PW/src/pwcom.o drhodvnl.o : ../../Modules/becmod.o drhodvnl.o : ../../Modules/ions_base.o drhodvnl.o : ../../Modules/kind.o drhodvnl.o : ../../Modules/mp.o drhodvnl.o : ../../Modules/mp_bands.o drhodvnl.o : ../../Modules/noncol.o drhodvnl.o : ../../Modules/uspp.o drhodvnl.o : ../../PW/src/pwcom.o drhodvnl.o : phcom.o drhodvus.o : ../../Modules/cell_base.o drhodvus.o : ../../Modules/fft_base.o drhodvus.o : ../../Modules/io_global.o drhodvus.o : ../../Modules/ions_base.o drhodvus.o : ../../Modules/kind.o drhodvus.o : ../../Modules/mp.o drhodvus.o : ../../Modules/mp_bands.o drhodvus.o : ../../Modules/mp_pools.o drhodvus.o : ../../Modules/noncol.o drhodvus.o : ../../Modules/paw_variables.o drhodvus.o : ../../Modules/uspp.o drhodvus.o : ../../PW/src/buffers.o drhodvus.o : phcom.o dv_of_drho.o : ../../Modules/cell_base.o dv_of_drho.o : ../../Modules/constants.o dv_of_drho.o : ../../Modules/control_flags.o dv_of_drho.o : ../../Modules/fft_base.o dv_of_drho.o : ../../Modules/fft_interfaces.o dv_of_drho.o : ../../Modules/funct.o dv_of_drho.o : ../../Modules/kind.o dv_of_drho.o : ../../Modules/noncol.o dv_of_drho.o : ../../Modules/recvec.o dv_of_drho.o : ../../PW/src/scf_mod.o dv_of_drho.o : phcom.o dvanqq.o : ../../Modules/cell_base.o dvanqq.o : ../../Modules/fft_base.o dvanqq.o : ../../Modules/fft_interfaces.o dvanqq.o : ../../Modules/ions_base.o dvanqq.o : ../../Modules/kind.o dvanqq.o : ../../Modules/mp.o dvanqq.o : ../../Modules/mp_bands.o dvanqq.o : ../../Modules/noncol.o dvanqq.o : ../../Modules/recvec.o dvanqq.o : ../../Modules/uspp.o dvanqq.o : ../../PW/src/pwcom.o dvanqq.o : ../../PW/src/scf_mod.o dvanqq.o : phcom.o dvkb3.o : ../../Modules/cell_base.o dvkb3.o : ../../Modules/ions_base.o dvkb3.o : ../../Modules/kind.o dvkb3.o : ../../Modules/recvec.o dvkb3.o : ../../Modules/uspp.o dvkb3.o : ../../Modules/wavefunctions.o dvkb3.o : ../../PW/src/pwcom.o dvkb3.o : phcom.o dvpsi_e.o : ../../Modules/becmod.o dvpsi_e.o : ../../Modules/cell_base.o dvpsi_e.o : ../../Modules/io_global.o dvpsi_e.o : ../../Modules/kind.o dvpsi_e.o : ../../Modules/noncol.o dvpsi_e.o : ../../Modules/recvec.o dvpsi_e.o : ../../Modules/uspp.o dvpsi_e.o : ../../Modules/wavefunctions.o dvpsi_e.o : ../../PW/src/buffers.o dvpsi_e.o : ../../PW/src/pwcom.o dvpsi_e.o : phcom.o dvpsi_e.o : ramanm.o dvpsi_e2.o : ../../Modules/cell_base.o dvpsi_e2.o : ../../Modules/fft_base.o dvpsi_e2.o : ../../Modules/io_files.o dvpsi_e2.o : ../../Modules/kind.o dvpsi_e2.o : ../../Modules/mp.o dvpsi_e2.o : ../../Modules/mp_bands.o dvpsi_e2.o : ../../Modules/mp_pools.o dvpsi_e2.o : ../../Modules/recvec.o dvpsi_e2.o : ../../Modules/wavefunctions.o dvpsi_e2.o : ../../PW/src/buffers.o dvpsi_e2.o : ../../PW/src/pwcom.o dvpsi_e2.o : ../../PW/src/scf_mod.o dvpsi_e2.o : phcom.o dvpsi_e2.o : ramanm.o dvqpsi_us.o : ../../Modules/cell_base.o dvqpsi_us.o : ../../Modules/fft_base.o dvqpsi_us.o : ../../Modules/fft_interfaces.o dvqpsi_us.o : ../../Modules/ions_base.o dvqpsi_us.o : ../../Modules/kind.o dvqpsi_us.o : ../../Modules/noncol.o dvqpsi_us.o : ../../Modules/recvec.o dvqpsi_us.o : ../../Modules/uspp.o dvqpsi_us.o : ../../Modules/wavefunctions.o dvqpsi_us.o : ../../PW/src/pwcom.o dvqpsi_us.o : phcom.o dvqpsi_us_only.o : ../../Modules/cell_base.o dvqpsi_us_only.o : ../../Modules/ions_base.o dvqpsi_us_only.o : ../../Modules/kind.o dvqpsi_us_only.o : ../../Modules/noncol.o dvqpsi_us_only.o : ../../Modules/recvec.o dvqpsi_us_only.o : ../../Modules/uspp.o dvqpsi_us_only.o : ../../PW/src/pwcom.o dvqpsi_us_only.o : phcom.o dyndia.o : ../../Modules/constants.o dyndia.o : ../../Modules/io_global.o dyndia.o : ../../Modules/kind.o dyndia.o : io_dyn_mat.o dyndia.o : phcom.o dynmat.o : ../../Modules/constants.o dynmat.o : ../../Modules/environment.o dynmat.o : ../../Modules/io_global.o dynmat.o : ../../Modules/kind.o dynmat.o : ../../Modules/mp.o dynmat.o : ../../Modules/mp_global.o dynmat.o : ../../Modules/mp_world.o dynmat.o : io_dyn_mat.o dynmat0.o : ../../Modules/cell_base.o dynmat0.o : ../../Modules/control_flags.o dynmat0.o : ../../Modules/ions_base.o dynmat0.o : ../../Modules/kind.o dynmat0.o : ../../Modules/recvec.o dynmat0.o : ../../PW/src/symm_base.o dynmat0.o : ph_restart.o dynmat0.o : phcom.o dynmat_us.o : ../../Modules/becmod.o dynmat_us.o : ../../Modules/cell_base.o dynmat_us.o : ../../Modules/constants.o dynmat_us.o : ../../Modules/fft_base.o dynmat_us.o : ../../Modules/fft_interfaces.o dynmat_us.o : ../../Modules/io_files.o dynmat_us.o : ../../Modules/io_global.o dynmat_us.o : ../../Modules/ions_base.o dynmat_us.o : ../../Modules/kind.o dynmat_us.o : ../../Modules/mp.o dynmat_us.o : ../../Modules/mp_bands.o dynmat_us.o : ../../Modules/mp_pools.o dynmat_us.o : ../../Modules/noncol.o dynmat_us.o : ../../Modules/recvec.o dynmat_us.o : ../../Modules/uspp.o dynmat_us.o : ../../Modules/wavefunctions.o dynmat_us.o : ../../PW/src/buffers.o dynmat_us.o : ../../PW/src/pwcom.o dynmat_us.o : ../../PW/src/scf_mod.o dynmat_us.o : phcom.o dynmatcc.o : ../../Modules/cell_base.o dynmatcc.o : ../../Modules/constants.o dynmatcc.o : ../../Modules/fft_base.o dynmatcc.o : ../../Modules/fft_interfaces.o dynmatcc.o : ../../Modules/ions_base.o dynmatcc.o : ../../Modules/kind.o dynmatcc.o : ../../Modules/mp.o dynmatcc.o : ../../Modules/mp_bands.o dynmatcc.o : ../../Modules/recvec.o dynmatcc.o : ../../PW/src/pwcom.o dynmatcc.o : ../../PW/src/scf_mod.o dynmatcc.o : phcom.o dynmatrix.o : ../../Modules/cell_base.o dynmatrix.o : ../../Modules/constants.o dynmatrix.o : ../../Modules/control_flags.o dynmatrix.o : ../../Modules/io_global.o dynmatrix.o : ../../Modules/ions_base.o dynmatrix.o : ../../Modules/kind.o dynmatrix.o : ../../Modules/noncol.o dynmatrix.o : ../../PW/src/symm_base.o dynmatrix.o : io_dyn_mat.o dynmatrix.o : ph_restart.o dynmatrix.o : phcom.o dynmatrix.o : ramanm.o ef_shift.o : ../../Modules/cell_base.o ef_shift.o : ../../Modules/fft_base.o ef_shift.o : ../../Modules/fft_interfaces.o ef_shift.o : ../../Modules/io_global.o ef_shift.o : ../../Modules/ions_base.o ef_shift.o : ../../Modules/kind.o ef_shift.o : ../../Modules/mp.o ef_shift.o : ../../Modules/mp_bands.o ef_shift.o : ../../Modules/noncol.o ef_shift.o : ../../Modules/recvec.o ef_shift.o : ../../Modules/uspp.o ef_shift.o : ../../Modules/wavefunctions.o ef_shift.o : ../../PW/src/buffers.o ef_shift.o : ../../PW/src/pwcom.o ef_shift.o : phcom.o el_opt.o : ../../Modules/cell_base.o el_opt.o : ../../Modules/constants.o el_opt.o : ../../Modules/fft_base.o el_opt.o : ../../Modules/io_global.o el_opt.o : ../../Modules/ions_base.o el_opt.o : ../../Modules/kind.o el_opt.o : ../../Modules/mp.o el_opt.o : ../../Modules/mp_bands.o el_opt.o : ../../Modules/mp_images.o el_opt.o : ../../Modules/mp_pools.o el_opt.o : ../../PW/src/buffers.o el_opt.o : ../../PW/src/pwcom.o el_opt.o : ../../PW/src/scf_mod.o el_opt.o : ../../PW/src/symme.o el_opt.o : ph_restart.o el_opt.o : phcom.o el_opt.o : ramanm.o el_ph_collect.o : ../../Modules/io_global.o el_ph_collect.o : ../../Modules/ions_base.o el_ph_collect.o : ../../Modules/kind.o el_ph_collect.o : ../../Modules/mp.o el_ph_collect.o : ../../Modules/mp_pools.o el_ph_collect.o : ../../PW/src/pwcom.o elph.o : ../../Modules/kind.o elphon.o : ../../Modules/cell_base.o elphon.o : ../../Modules/constants.o elphon.o : ../../Modules/fft_base.o elphon.o : ../../Modules/io_files.o elphon.o : ../../Modules/io_global.o elphon.o : ../../Modules/ions_base.o elphon.o : ../../Modules/kind.o elphon.o : ../../Modules/mp.o elphon.o : ../../Modules/mp_bands.o elphon.o : ../../Modules/mp_images.o elphon.o : ../../Modules/mp_pools.o elphon.o : ../../Modules/noncol.o elphon.o : ../../Modules/parameters.o elphon.o : ../../Modules/paw_variables.o elphon.o : ../../Modules/recvec.o elphon.o : ../../Modules/uspp.o elphon.o : ../../Modules/wavefunctions.o elphon.o : ../../Modules/xml_io_base.o elphon.o : ../../PW/src/buffers.o elphon.o : ../../PW/src/pwcom.o elphon.o : ../../PW/src/start_k.o elphon.o : ../../PW/src/symm_base.o elphon.o : dfile_star.o elphon.o : elph.o elphon.o : io_dyn_mat.o elphon.o : ph_restart.o elphon.o : phcom.o elphon.o : save_ph_input.o ep_matrix_element_wannier.o : ../../Modules/cell_base.o ep_matrix_element_wannier.o : ../../Modules/constants.o ep_matrix_element_wannier.o : ../../Modules/fft_base.o ep_matrix_element_wannier.o : ../../Modules/fft_interfaces.o ep_matrix_element_wannier.o : ../../Modules/io_files.o ep_matrix_element_wannier.o : ../../Modules/io_global.o ep_matrix_element_wannier.o : ../../Modules/ions_base.o ep_matrix_element_wannier.o : ../../Modules/kind.o ep_matrix_element_wannier.o : ../../Modules/mp.o ep_matrix_element_wannier.o : ../../Modules/mp_bands.o ep_matrix_element_wannier.o : ../../Modules/mp_pools.o ep_matrix_element_wannier.o : ../../Modules/noncol.o ep_matrix_element_wannier.o : ../../Modules/paw_variables.o ep_matrix_element_wannier.o : ../../Modules/recvec.o ep_matrix_element_wannier.o : ../../Modules/uspp.o ep_matrix_element_wannier.o : ../../Modules/wavefunctions.o ep_matrix_element_wannier.o : ../../PW/src/buffers.o ep_matrix_element_wannier.o : ../../PW/src/pwcom.o ep_matrix_element_wannier.o : ../../PW/src/symm_base.o ep_matrix_element_wannier.o : elph.o ep_matrix_element_wannier.o : phcom.o find_irrep.o : ../../Modules/control_flags.o find_irrep.o : ../../Modules/ions_base.o find_irrep.o : ../../Modules/kind.o find_irrep.o : ../../PW/src/symm_base.o find_irrep.o : phcom.o find_mode_sym.o : ../../Modules/constants.o find_mode_sym.o : ../../Modules/io_global.o find_mode_sym.o : ../../Modules/ions_base.o find_mode_sym.o : ../../Modules/kind.o find_mode_sym.o : ../../Modules/noncol.o find_mode_sym.o : ../../PW/src/pwcom.o generate_dynamical_matrix_c.o : ../../Modules/kind.o generate_effective_charges_c.o : ../../Modules/io_global.o generate_effective_charges_c.o : ../../Modules/kind.o generate_effective_charges_c.o : ../../PW/src/symme.o gmressolve_all.o : ../../Modules/kind.o gmressolve_all.o : ../../Modules/mp.o gmressolve_all.o : ../../Modules/mp_bands.o h_psiq.o : ../../Modules/becmod.o h_psiq.o : ../../Modules/control_flags.o h_psiq.o : ../../Modules/fft_base.o h_psiq.o : ../../Modules/fft_interfaces.o h_psiq.o : ../../Modules/kind.o h_psiq.o : ../../Modules/noncol.o h_psiq.o : ../../Modules/recvec.o h_psiq.o : ../../Modules/uspp.o h_psiq.o : ../../Modules/wavefunctions.o h_psiq.o : ../../PW/src/pwcom.o h_psiq.o : ../../PW/src/realus.o h_psiq.o : ../../PW/src/scf_mod.o h_psiq.o : phcom.o hdiag.o : ../../Modules/cell_base.o hdiag.o : ../../Modules/kind.o hdiag.o : ../../Modules/noncol.o hdiag.o : ../../Modules/recvec.o hdiag.o : ../../Modules/uspp.o hdiag.o : ../../Modules/wavefunctions.o hdiag.o : ../../PW/src/pwcom.o hdiag.o : ramanm.o incdrhoscf.o : ../../Modules/cell_base.o incdrhoscf.o : ../../Modules/fft_base.o incdrhoscf.o : ../../Modules/fft_interfaces.o incdrhoscf.o : ../../Modules/ions_base.o incdrhoscf.o : ../../Modules/kind.o incdrhoscf.o : ../../Modules/mp.o incdrhoscf.o : ../../Modules/mp_bands.o incdrhoscf.o : ../../Modules/recvec.o incdrhoscf.o : ../../Modules/uspp.o incdrhoscf.o : ../../Modules/wavefunctions.o incdrhoscf.o : ../../PW/src/pwcom.o incdrhoscf.o : phcom.o incdrhoscf_nc.o : ../../Modules/cell_base.o incdrhoscf_nc.o : ../../Modules/fft_base.o incdrhoscf_nc.o : ../../Modules/fft_interfaces.o incdrhoscf_nc.o : ../../Modules/ions_base.o incdrhoscf_nc.o : ../../Modules/kind.o incdrhoscf_nc.o : ../../Modules/mp.o incdrhoscf_nc.o : ../../Modules/mp_bands.o incdrhoscf_nc.o : ../../Modules/noncol.o incdrhoscf_nc.o : ../../Modules/recvec.o incdrhoscf_nc.o : ../../Modules/uspp.o incdrhoscf_nc.o : ../../Modules/wavefunctions.o incdrhoscf_nc.o : ../../PW/src/pwcom.o incdrhoscf_nc.o : phcom.o incdrhous.o : ../../Modules/becmod.o incdrhous.o : ../../Modules/cell_base.o incdrhous.o : ../../Modules/fft_base.o incdrhous.o : ../../Modules/fft_interfaces.o incdrhous.o : ../../Modules/ions_base.o incdrhous.o : ../../Modules/kind.o incdrhous.o : ../../Modules/mp.o incdrhous.o : ../../Modules/mp_bands.o incdrhous.o : ../../Modules/noncol.o incdrhous.o : ../../Modules/recvec.o incdrhous.o : ../../Modules/uspp.o incdrhous.o : ../../PW/src/pwcom.o incdrhous.o : phcom.o incdrhous_nc.o : ../../Modules/becmod.o incdrhous_nc.o : ../../Modules/cell_base.o incdrhous_nc.o : ../../Modules/fft_base.o incdrhous_nc.o : ../../Modules/fft_interfaces.o incdrhous_nc.o : ../../Modules/ions_base.o incdrhous_nc.o : ../../Modules/kind.o incdrhous_nc.o : ../../Modules/mp.o incdrhous_nc.o : ../../Modules/mp_bands.o incdrhous_nc.o : ../../Modules/noncol.o incdrhous_nc.o : ../../Modules/recvec.o incdrhous_nc.o : ../../Modules/uspp.o incdrhous_nc.o : ../../PW/src/pwcom.o incdrhous_nc.o : phcom.o init_representations.o : ../../Modules/cell_base.o init_representations.o : ../../Modules/control_flags.o init_representations.o : ../../Modules/environment.o init_representations.o : ../../Modules/io_global.o init_representations.o : ../../Modules/ions_base.o init_representations.o : ../../Modules/kind.o init_representations.o : ../../Modules/mp.o init_representations.o : ../../Modules/mp_global.o init_representations.o : ../../Modules/mp_world.o init_representations.o : ../../PW/src/symm_base.o init_representations.o : elph.o init_representations.o : ph_restart.o init_representations.o : phcom.o initialize_ph.o : ../../PW/src/pwcom.o initialize_ph.o : phcom.o io_dyn_mat.o : ../../Modules/constants.o io_dyn_mat.o : ../../Modules/io_global.o io_dyn_mat.o : ../../Modules/kind.o io_dyn_mat.o : ../../Modules/mp.o io_dyn_mat.o : ../../Modules/mp_images.o io_dyn_mat.o : ../../iotk/src/iotk_module.o io_dyn_mat_old.o : ../../Modules/cell_base.o io_dyn_mat_old.o : ../../Modules/constants.o io_dyn_mat_old.o : ../../Modules/io_global.o io_dyn_mat_old.o : ../../Modules/ions_base.o io_dyn_mat_old.o : ../../Modules/kind.o io_dyn_mat_old.o : ../../Modules/mp.o io_dyn_mat_old.o : ../../Modules/mp_images.o io_dyn_mat_old.o : ../../Modules/run_info.o io_pattern.o : ../../Modules/cell_base.o io_pattern.o : ../../Modules/io_files.o io_pattern.o : ../../Modules/io_global.o io_pattern.o : ../../Modules/kind.o io_pattern.o : dfile_autoname.o localdos.o : ../../Modules/becmod.o localdos.o : ../../Modules/cell_base.o localdos.o : ../../Modules/fft_base.o localdos.o : ../../Modules/fft_interfaces.o localdos.o : ../../Modules/io_files.o localdos.o : ../../Modules/ions_base.o localdos.o : ../../Modules/kind.o localdos.o : ../../Modules/mp.o localdos.o : ../../Modules/mp_pools.o localdos.o : ../../Modules/noncol.o localdos.o : ../../Modules/recvec.o localdos.o : ../../Modules/uspp.o localdos.o : ../../Modules/wavefunctions.o localdos.o : ../../PW/src/buffers.o localdos.o : ../../PW/src/pwcom.o localdos.o : phcom.o matdyn.o : ../../Modules/bz_form.o matdyn.o : ../../Modules/cell_base.o matdyn.o : ../../Modules/constants.o matdyn.o : ../../Modules/environment.o matdyn.o : ../../Modules/io_global.o matdyn.o : ../../Modules/kind.o matdyn.o : ../../Modules/mp.o matdyn.o : ../../Modules/mp_global.o matdyn.o : ../../Modules/mp_images.o matdyn.o : ../../Modules/mp_world.o matdyn.o : ../../Modules/parameters.o matdyn.o : ../../Modules/parser.o matdyn.o : ../../PW/src/pwcom.o matdyn.o : ../../PW/src/symm_base.o matdyn.o : io_dyn_mat.o mix_pot.o : ../../Modules/io_files.o mix_pot.o : ../../Modules/kind.o mix_pot.o : ../../Modules/mp.o mix_pot.o : ../../Modules/mp_bands.o mode_group.o : ../../Modules/constants.o mode_group.o : ../../Modules/kind.o newdq.o : ../../Modules/cell_base.o newdq.o : ../../Modules/fft_base.o newdq.o : ../../Modules/fft_interfaces.o newdq.o : ../../Modules/ions_base.o newdq.o : ../../Modules/kind.o newdq.o : ../../Modules/mp.o newdq.o : ../../Modules/mp_bands.o newdq.o : ../../Modules/noncol.o newdq.o : ../../Modules/paw_variables.o newdq.o : ../../Modules/recvec.o newdq.o : ../../Modules/uspp.o newdq.o : phcom.o obsolete.o : ../../Modules/becmod.o obsolete.o : ../../Modules/cell_base.o obsolete.o : ../../Modules/constants.o obsolete.o : ../../Modules/control_flags.o obsolete.o : ../../Modules/fft_base.o obsolete.o : ../../Modules/fft_interfaces.o obsolete.o : ../../Modules/io_files.o obsolete.o : ../../Modules/io_global.o obsolete.o : ../../Modules/ions_base.o obsolete.o : ../../Modules/kind.o obsolete.o : ../../Modules/mp.o obsolete.o : ../../Modules/mp_global.o obsolete.o : ../../Modules/noncol.o obsolete.o : ../../Modules/random_numbers.o obsolete.o : ../../Modules/recvec.o obsolete.o : ../../Modules/run_info.o obsolete.o : ../../Modules/uspp.o obsolete.o : ../../Modules/wavefunctions.o obsolete.o : ../../PW/src/buffers.o obsolete.o : ../../PW/src/pwcom.o obsolete.o : ../../PW/src/symm_base.o obsolete.o : dfile_star.o obsolete.o : io_dyn_mat.o obsolete.o : ph_restart.o obsolete.o : phcom.o obsolete.o : ramanm.o openfilq.o : ../../Modules/cell_base.o openfilq.o : ../../Modules/control_flags.o openfilq.o : ../../Modules/fft_base.o openfilq.o : ../../Modules/input_parameters.o openfilq.o : ../../Modules/io_files.o openfilq.o : ../../Modules/io_global.o openfilq.o : ../../Modules/ions_base.o openfilq.o : ../../Modules/kind.o openfilq.o : ../../Modules/mp_bands.o openfilq.o : ../../Modules/noncol.o openfilq.o : ../../Modules/paw_variables.o openfilq.o : ../../Modules/uspp.o openfilq.o : ../../PW/src/buffers.o openfilq.o : ../../PW/src/pwcom.o openfilq.o : acfdtest.o openfilq.o : dfile_autoname.o openfilq.o : dfile_star.o openfilq.o : elph.o openfilq.o : phcom.o openfilq.o : ramanm.o openfilq.o : save_ph_input.o orthogonalize.o : ../../Modules/becmod.o orthogonalize.o : ../../Modules/control_flags.o orthogonalize.o : ../../Modules/kind.o orthogonalize.o : ../../Modules/mp.o orthogonalize.o : ../../Modules/mp_bands.o orthogonalize.o : ../../Modules/noncol.o orthogonalize.o : ../../Modules/recvec.o orthogonalize.o : ../../Modules/uspp.o orthogonalize.o : ../../PW/src/pwcom.o orthogonalize.o : ../../PW/src/realus.o orthogonalize.o : phcom.o pcgreen.o : ../../Modules/kind.o pcgreen.o : ../../Modules/mp.o pcgreen.o : ../../Modules/mp_bands.o pcgreen.o : ../../Modules/wavefunctions.o pcgreen.o : ../../PW/src/pwcom.o pcgreen.o : phcom.o ph_restart.o : ../../Modules/io_files.o ph_restart.o : ../../Modules/io_global.o ph_restart.o : ../../Modules/ions_base.o ph_restart.o : ../../Modules/kind.o ph_restart.o : ../../Modules/mp.o ph_restart.o : ../../Modules/mp_images.o ph_restart.o : ../../Modules/mp_pools.o ph_restart.o : ../../Modules/parser.o ph_restart.o : ../../Modules/version.o ph_restart.o : ../../Modules/xml_io_base.o ph_restart.o : ../../PW/src/pwcom.o ph_restart.o : ../../PW/src/start_k.o ph_restart.o : ../../iotk/src/iotk_module.o ph_restart.o : elph.o ph_restart.o : phcom.o ph_restart.o : ramanm.o phcom.o : ../../Modules/becmod.o phcom.o : ../../Modules/kind.o phcom.o : ../../Modules/parameters.o phescf.o : ../../Modules/io_global.o phescf.o : ../../Modules/ions_base.o phescf.o : ../../Modules/noncol.o phescf.o : ../../Modules/paw_variables.o phescf.o : ../../Modules/uspp.o phescf.o : ../../PW/src/pwcom.o phescf.o : ph_restart.o phescf.o : phcom.o phescf.o : ramanm.o phonon.o : ../../Modules/check_stop.o phonon.o : ../../Modules/environment.o phonon.o : ../../Modules/mp_global.o phonon.o : ph_restart.o phonon.o : phcom.o phq_init.o : ../../Modules/atom.o phq_init.o : ../../Modules/becmod.o phq_init.o : ../../Modules/cell_base.o phq_init.o : ../../Modules/constants.o phq_init.o : ../../Modules/io_files.o phq_init.o : ../../Modules/io_global.o phq_init.o : ../../Modules/ions_base.o phq_init.o : ../../Modules/kind.o phq_init.o : ../../Modules/mp.o phq_init.o : ../../Modules/mp_bands.o phq_init.o : ../../Modules/noncol.o phq_init.o : ../../Modules/recvec.o phq_init.o : ../../Modules/uspp.o phq_init.o : ../../Modules/wannier_gw.o phq_init.o : ../../Modules/wavefunctions.o phq_init.o : ../../PW/src/buffers.o phq_init.o : ../../PW/src/pwcom.o phq_init.o : acfdtest.o phq_init.o : elph.o phq_init.o : phcom.o phq_readin.o : ../../Modules/control_flags.o phq_readin.o : ../../Modules/fft_base.o phq_readin.o : ../../Modules/input_parameters.o phq_readin.o : ../../Modules/io_files.o phq_readin.o : ../../Modules/io_global.o phq_readin.o : ../../Modules/ions_base.o phq_readin.o : ../../Modules/kind.o phq_readin.o : ../../Modules/mp.o phq_readin.o : ../../Modules/mp_bands.o phq_readin.o : ../../Modules/mp_global.o phq_readin.o : ../../Modules/mp_images.o phq_readin.o : ../../Modules/mp_pools.o phq_readin.o : ../../Modules/mp_world.o phq_readin.o : ../../Modules/noncol.o phq_readin.o : ../../Modules/parameters.o phq_readin.o : ../../Modules/paw_variables.o phq_readin.o : ../../Modules/run_info.o phq_readin.o : ../../Modules/uspp.o phq_readin.o : ../../Modules/xml_io_base.o phq_readin.o : ../../PW/src/ldaU.o phq_readin.o : ../../PW/src/pwcom.o phq_readin.o : ../../PW/src/start_k.o phq_readin.o : dfile_star.o phq_readin.o : elph.o phq_readin.o : ph_restart.o phq_readin.o : phcom.o phq_readin.o : ramanm.o phq_readin.o : save_ph_input.o phq_recover.o : ../../Modules/io_global.o phq_recover.o : ../../Modules/kind.o phq_recover.o : ../../PW/src/pwcom.o phq_recover.o : elph.o phq_recover.o : ph_restart.o phq_recover.o : phcom.o phq_recover.o : ramanm.o phq_setup.o : ../../Modules/cell_base.o phq_setup.o : ../../Modules/constants.o phq_setup.o : ../../Modules/control_flags.o phq_setup.o : ../../Modules/fft_base.o phq_setup.o : ../../Modules/funct.o phq_setup.o : ../../Modules/io_files.o phq_setup.o : ../../Modules/io_global.o phq_setup.o : ../../Modules/ions_base.o phq_setup.o : ../../Modules/kind.o phq_setup.o : ../../Modules/mp.o phq_setup.o : ../../Modules/mp_pools.o phq_setup.o : ../../Modules/noncol.o phq_setup.o : ../../Modules/recvec.o phq_setup.o : ../../Modules/uspp.o phq_setup.o : ../../PW/src/pwcom.o phq_setup.o : ../../PW/src/scf_mod.o phq_setup.o : ../../PW/src/symm_base.o phq_setup.o : acfdtest.o phq_setup.o : elph.o phq_setup.o : ph_restart.o phq_setup.o : phcom.o phq_setup.o : ramanm.o phq_summary.o : ../../Modules/cell_base.o phq_summary.o : ../../Modules/control_flags.o phq_summary.o : ../../Modules/fft_base.o phq_summary.o : ../../Modules/funct.o phq_summary.o : ../../Modules/io_global.o phq_summary.o : ../../Modules/ions_base.o phq_summary.o : ../../Modules/kind.o phq_summary.o : ../../Modules/noncol.o phq_summary.o : ../../Modules/recvec.o phq_summary.o : ../../Modules/run_info.o phq_summary.o : ../../PW/src/pwcom.o phq_summary.o : ../../PW/src/symm_base.o phq_summary.o : phcom.o phq_summary.o : ramanm.o phqscf.o : ../../Modules/fft_base.o phqscf.o : ../../Modules/io_global.o phqscf.o : ../../Modules/ions_base.o phqscf.o : ../../Modules/kind.o phqscf.o : ../../Modules/mp.o phqscf.o : ../../Modules/mp_bands.o phqscf.o : ../../Modules/mp_pools.o phqscf.o : ../../Modules/noncol.o phqscf.o : ../../Modules/paw_variables.o phqscf.o : ../../Modules/uspp.o phqscf.o : ../../PW/src/pwcom.o phqscf.o : phcom.o phqscf.o : write_rec.o polariz.o : ../../Modules/cell_base.o polariz.o : ../../Modules/constants.o polariz.o : ../../Modules/io_files.o polariz.o : ../../Modules/io_global.o polariz.o : ../../Modules/kind.o polariz.o : ../../Modules/mp.o polariz.o : ../../Modules/mp_bands.o polariz.o : ../../Modules/mp_pools.o polariz.o : ../../PW/src/buffers.o polariz.o : ../../PW/src/pwcom.o polariz.o : ../../PW/src/symme.o polariz.o : ph_restart.o polariz.o : phcom.o prepare_q.o : ../../Modules/control_flags.o prepare_q.o : ../../Modules/io_files.o prepare_q.o : ../../Modules/io_global.o prepare_q.o : ../../PW/src/pwcom.o prepare_q.o : elph.o prepare_q.o : ph_restart.o prepare_q.o : phcom.o prepare_q.o : ramanm.o prepare_sym_analysis.o : ../../Modules/kind.o prepare_sym_analysis.o : ../../PW/src/pwcom.o print_clock_ph.o : ../../Modules/io_global.o print_clock_ph.o : ../../Modules/uspp.o print_clock_ph.o : phcom.o print_clock_ph.o : ramanm.o psidspsi.o : ../../Modules/cell_base.o psidspsi.o : ../../Modules/ions_base.o psidspsi.o : ../../Modules/kind.o psidspsi.o : ../../Modules/noncol.o psidspsi.o : ../../Modules/recvec.o psidspsi.o : ../../Modules/uspp.o psidspsi.o : ../../Modules/wavefunctions.o psidspsi.o : ../../PW/src/pwcom.o psidspsi.o : phcom.o psym_dmag.o : ../../Modules/fft_base.o psym_dmag.o : ../../Modules/kind.o psym_dmag.o : ../../Modules/mp_bands.o psym_dmag.o : ../../Modules/noncol.o psym_dmag.o : phcom.o psym_dmage.o : ../../Modules/fft_base.o psym_dmage.o : ../../Modules/kind.o psym_dmage.o : ../../Modules/mp_bands.o psym_dmage.o : ../../PW/src/pwcom.o psymdvscf.o : ../../Modules/fft_base.o psymdvscf.o : ../../Modules/kind.o psymdvscf.o : ../../Modules/mp_bands.o psymdvscf.o : ../../Modules/noncol.o psymdvscf.o : phcom.o psyme.o : ../../Modules/fft_base.o psyme.o : ../../Modules/kind.o psyme.o : ../../Modules/mp_bands.o psyme.o : ../../Modules/noncol.o psyme2.o : ../../Modules/fft_base.o psyme2.o : ../../Modules/kind.o psyme2.o : ../../Modules/mp_bands.o punch_plot_e.o : ../../Modules/cell_base.o punch_plot_e.o : ../../Modules/fft_base.o punch_plot_e.o : ../../Modules/io_global.o punch_plot_e.o : ../../Modules/ions_base.o punch_plot_e.o : ../../Modules/kind.o punch_plot_e.o : ../../Modules/noncol.o punch_plot_e.o : ../../Modules/recvec.o punch_plot_e.o : ../../Modules/run_info.o punch_plot_e.o : ../../PW/src/pwcom.o punch_plot_e.o : phcom.o q2qstar.o : ../../Modules/cell_base.o q2qstar.o : ../../Modules/constants.o q2qstar.o : ../../Modules/environment.o q2qstar.o : ../../Modules/io_global.o q2qstar.o : ../../Modules/ions_base.o q2qstar.o : ../../Modules/kind.o q2qstar.o : ../../Modules/mp.o q2qstar.o : ../../Modules/mp_global.o q2qstar.o : ../../Modules/mp_world.o q2qstar.o : ../../Modules/noncol.o q2qstar.o : ../../Modules/parameters.o q2qstar.o : ../../PW/src/symm_base.o q2qstar.o : io_dyn_mat.o q2qstar.o : io_dyn_mat_old.o q2qstar.o : phcom.o q2qstar_ph.o : ../../Modules/kind.o q2qstar_ph.o : io_dyn_mat.o q2qstar_ph.o : phcom.o q2r.o : ../../Modules/environment.o q2r.o : ../../Modules/fft_scalar.o q2r.o : ../../Modules/io_global.o q2r.o : ../../Modules/kind.o q2r.o : ../../Modules/mp.o q2r.o : ../../Modules/mp_global.o q2r.o : ../../Modules/mp_images.o q2r.o : ../../Modules/mp_world.o q2r.o : io_dyn_mat.o q2r.o : io_dyn_mat_old.o q2trans.o : ../../Modules/constants.o q2trans.o : ../../Modules/environment.o q2trans.o : ../../Modules/fft_scalar.o q2trans.o : ../../Modules/io_global.o q2trans.o : ../../Modules/kind.o q2trans.o : ../../Modules/mp.o q2trans.o : ../../Modules/mp_global.o q2trans.o : ../../Modules/mp_world.o q2trans.o : ../../iotk/src/iotk_module.o q2trans.o : io_dyn_mat.o q2trans.o : io_dyn_mat_old.o q2trans_fd.o : ../../Modules/constants.o q2trans_fd.o : ../../Modules/environment.o q2trans_fd.o : ../../Modules/fft_scalar.o q2trans_fd.o : ../../Modules/io_global.o q2trans_fd.o : ../../Modules/kind.o q2trans_fd.o : ../../Modules/mp.o q2trans_fd.o : ../../Modules/mp_global.o q2trans_fd.o : ../../Modules/mp_world.o q2trans_fd.o : ../../iotk/src/iotk_module.o q2trans_fd.o : io_dyn_mat.o q2trans_fd.o : io_dyn_mat_old.o q_points.o : ../../Modules/cell_base.o q_points.o : ../../Modules/io_global.o q_points.o : ../../Modules/kind.o q_points.o : ../../Modules/mp.o q_points.o : ../../Modules/mp_images.o q_points.o : ../../PW/src/symm_base.o q_points.o : phcom.o q_points_wannier.o : ../../Modules/io_files.o q_points_wannier.o : ../../Modules/io_global.o q_points_wannier.o : ../../Modules/kind.o q_points_wannier.o : ../../Modules/mp.o q_points_wannier.o : ../../Modules/mp_images.o q_points_wannier.o : ../../Modules/mp_world.o q_points_wannier.o : dfile_autoname.o q_points_wannier.o : dfile_star.o q_points_wannier.o : elph.o q_points_wannier.o : phcom.o qdipol_cryst.o : ../../Modules/cell_base.o qdipol_cryst.o : ../../Modules/ions_base.o qdipol_cryst.o : ../../Modules/kind.o qdipol_cryst.o : ../../Modules/uspp.o qdipol_cryst.o : ../../PW/src/pwcom.o qdipol_cryst.o : phcom.o raman.o : ../../Modules/control_flags.o raman.o : ../../Modules/kind.o raman.o : ../../Modules/uspp.o raman.o : ../../PW/src/pwcom.o raman.o : ph_restart.o raman.o : phcom.o raman.o : ramanm.o raman_mat.o : ../../Modules/becmod.o raman_mat.o : ../../Modules/cell_base.o raman_mat.o : ../../Modules/constants.o raman_mat.o : ../../Modules/io_files.o raman_mat.o : ../../Modules/ions_base.o raman_mat.o : ../../Modules/kind.o raman_mat.o : ../../Modules/mp.o raman_mat.o : ../../Modules/mp_bands.o raman_mat.o : ../../Modules/mp_pools.o raman_mat.o : ../../Modules/recvec.o raman_mat.o : ../../Modules/uspp.o raman_mat.o : ../../Modules/wavefunctions.o raman_mat.o : ../../PW/src/buffers.o raman_mat.o : ../../PW/src/pwcom.o raman_mat.o : ../../PW/src/symme.o raman_mat.o : phcom.o raman_mat.o : ramanm.o ramanm.o : ../../Modules/kind.o random_matrix.o : ../../Modules/kind.o random_matrix.o : ../../Modules/random_numbers.o read_wfc_rspace_and_fwfft.o : ../../Modules/fft_base.o read_wfc_rspace_and_fwfft.o : ../../Modules/fft_interfaces.o read_wfc_rspace_and_fwfft.o : ../../Modules/io_global.o read_wfc_rspace_and_fwfft.o : ../../Modules/kind.o read_wfc_rspace_and_fwfft.o : ../../Modules/mp.o read_wfc_rspace_and_fwfft.o : ../../Modules/mp_pools.o read_wfc_rspace_and_fwfft.o : ../../Modules/noncol.o read_wfc_rspace_and_fwfft.o : ../../Modules/recvec.o read_wfc_rspace_and_fwfft.o : ../../PW/src/pwcom.o rigid.o : ../../Modules/constants.o rigid.o : ../../Modules/kind.o rotate_and_add_dyn.o : ../../Modules/constants.o rotate_and_add_dyn.o : ../../Modules/kind.o rotate_dvscf_star.o : ../../Modules/cell_base.o rotate_dvscf_star.o : ../../Modules/ions_base.o rotate_dvscf_star.o : ../../Modules/kind.o rotate_dvscf_star.o : ../../PW/src/symm_base.o rotate_dvscf_star.o : dfile_star.o rotate_dvscf_star.o : phcom.o rotate_pattern_add.o : ../../Modules/kind.o run_nscf.o : ../../Modules/check_stop.o run_nscf.o : ../../Modules/control_flags.o run_nscf.o : ../../Modules/fft_base.o run_nscf.o : ../../Modules/io_files.o run_nscf.o : ../../Modules/io_global.o run_nscf.o : ../../Modules/mp_bands.o run_nscf.o : ../../PW/src/atomic_wfc_mod.o run_nscf.o : ../../PW/src/pwcom.o run_nscf.o : ../../PW/src/scf_mod.o run_nscf.o : acfdtest.o run_nscf.o : phcom.o run_nscf.o : save_ph_input.o save_ph_input.o : ../../Modules/io_files.o save_ph_input.o : ../../Modules/ions_base.o save_ph_input.o : ../../Modules/kind.o save_ph_input.o : phcom.o set_asr_c.o : ../../Modules/kind.o set_defaults_pw.o : ../../Modules/cell_base.o set_defaults_pw.o : ../../Modules/constants.o set_defaults_pw.o : ../../Modules/control_flags.o set_defaults_pw.o : ../../Modules/io_global.o set_defaults_pw.o : ../../Modules/ions_base.o set_defaults_pw.o : ../../Modules/kind.o set_defaults_pw.o : ../../Modules/mp_pools.o set_defaults_pw.o : ../../Modules/noncol.o set_defaults_pw.o : ../../Modules/parameters.o set_defaults_pw.o : ../../Modules/paw_variables.o set_defaults_pw.o : ../../Modules/uspp.o set_defaults_pw.o : ../../PW/src/atomic_wfc_mod.o set_defaults_pw.o : ../../PW/src/pwcom.o set_defaults_pw.o : ../../PW/src/start_k.o set_defaults_pw.o : ../../PW/src/symm_base.o set_defaults_pw.o : elph.o set_defaults_pw.o : phcom.o set_drhoc.o : ../../Modules/atom.o set_drhoc.o : ../../Modules/cell_base.o set_drhoc.o : ../../Modules/constants.o set_drhoc.o : ../../Modules/ions_base.o set_drhoc.o : ../../Modules/kind.o set_drhoc.o : ../../Modules/recvec.o set_drhoc.o : ../../Modules/uspp.o set_drhoc.o : phcom.o set_dvscf.o : ../../Modules/fft_base.o set_dvscf.o : ../../Modules/kind.o set_dvscf.o : ../../Modules/recvec.o set_dvscf.o : ../../PW/src/pwcom.o set_dvscf.o : phcom.o set_int12_nc.o : ../../Modules/ions_base.o set_int12_nc.o : ../../Modules/kind.o set_int12_nc.o : ../../Modules/noncol.o set_int12_nc.o : ../../Modules/uspp.o set_int12_nc.o : ../../PW/src/pwcom.o set_int12_nc.o : phcom.o set_irr.o : ../../Modules/cell_base.o set_irr.o : ../../Modules/constants.o set_irr.o : ../../Modules/control_flags.o set_irr.o : ../../Modules/io_global.o set_irr.o : ../../Modules/ions_base.o set_irr.o : ../../Modules/kind.o set_irr.o : ../../Modules/mp.o set_irr.o : ../../Modules/mp_images.o set_irr.o : ../../Modules/noncol.o set_irr.o : ../../Modules/random_numbers.o set_irr.o : ../../PW/src/pwcom.o set_irr.o : ../../PW/src/symm_base.o set_irr.o : phcom.o set_irr_nosym.o : ../../Modules/ions_base.o set_irr_nosym.o : ../../Modules/kind.o set_irr_nosym.o : phcom.o set_irr_sym.o : ../../Modules/cell_base.o set_irr_sym.o : ../../Modules/constants.o set_irr_sym.o : ../../Modules/control_flags.o set_irr_sym.o : ../../Modules/io_global.o set_irr_sym.o : ../../Modules/ions_base.o set_irr_sym.o : ../../Modules/kind.o set_irr_sym.o : ../../Modules/mp.o set_irr_sym.o : ../../Modules/mp_images.o set_irr_sym.o : ../../PW/src/symm_base.o set_irr_sym.o : phcom.o set_small_group_of_q.o : ../../Modules/cell_base.o set_small_group_of_q.o : ../../Modules/control_flags.o set_small_group_of_q.o : ../../Modules/ions_base.o set_small_group_of_q.o : ../../Modules/kind.o set_small_group_of_q.o : ../../Modules/paw_variables.o set_small_group_of_q.o : ../../PW/src/symm_base.o set_small_group_of_q.o : phcom.o setlocq.o : ../../Modules/constants.o setlocq.o : ../../Modules/kind.o setqmod.o : ../../Modules/kind.o setup_dgc.o : ../../Modules/constants.o setup_dgc.o : ../../Modules/fft_base.o setup_dgc.o : ../../Modules/fft_interfaces.o setup_dgc.o : ../../Modules/funct.o setup_dgc.o : ../../Modules/kind.o setup_dgc.o : ../../Modules/noncol.o setup_dgc.o : ../../Modules/recvec.o setup_dgc.o : ../../Modules/wavefunctions.o setup_dgc.o : ../../PW/src/pwcom.o setup_dgc.o : ../../PW/src/scf_mod.o setup_dgc.o : phcom.o sgam_ph.o : ../../Modules/kind.o smallgq.o : ../../Modules/cell_base.o smallgq.o : ../../Modules/kind.o smallgq.o : phcom.o solve_e.o : ../../Modules/cell_base.o solve_e.o : ../../Modules/check_stop.o solve_e.o : ../../Modules/fft_base.o solve_e.o : ../../Modules/io_files.o solve_e.o : ../../Modules/io_global.o solve_e.o : ../../Modules/ions_base.o solve_e.o : ../../Modules/kind.o solve_e.o : ../../Modules/mp.o solve_e.o : ../../Modules/mp_bands.o solve_e.o : ../../Modules/mp_pools.o solve_e.o : ../../Modules/noncol.o solve_e.o : ../../Modules/paw_variables.o solve_e.o : ../../Modules/recvec.o solve_e.o : ../../Modules/uspp.o solve_e.o : ../../Modules/wavefunctions.o solve_e.o : ../../PW/src/buffers.o solve_e.o : ../../PW/src/paw_onecenter.o solve_e.o : ../../PW/src/paw_symmetry.o solve_e.o : ../../PW/src/pwcom.o solve_e.o : ../../PW/src/scf_mod.o solve_e.o : phcom.o solve_e.o : write_rec.o solve_e2.o : ../../Modules/cell_base.o solve_e2.o : ../../Modules/check_stop.o solve_e2.o : ../../Modules/fft_base.o solve_e2.o : ../../Modules/io_files.o solve_e2.o : ../../Modules/io_global.o solve_e2.o : ../../Modules/ions_base.o solve_e2.o : ../../Modules/kind.o solve_e2.o : ../../Modules/mp.o solve_e2.o : ../../Modules/mp_bands.o solve_e2.o : ../../Modules/mp_pools.o solve_e2.o : ../../Modules/recvec.o solve_e2.o : ../../Modules/uspp.o solve_e2.o : ../../Modules/wavefunctions.o solve_e2.o : ../../PW/src/buffers.o solve_e2.o : ../../PW/src/pwcom.o solve_e2.o : phcom.o solve_e2.o : ramanm.o solve_e2.o : write_rec.o solve_e_fpol.o : ../../Modules/becmod.o solve_e_fpol.o : ../../Modules/cell_base.o solve_e_fpol.o : ../../Modules/check_stop.o solve_e_fpol.o : ../../Modules/fft_base.o solve_e_fpol.o : ../../Modules/fft_interfaces.o solve_e_fpol.o : ../../Modules/io_files.o solve_e_fpol.o : ../../Modules/io_global.o solve_e_fpol.o : ../../Modules/ions_base.o solve_e_fpol.o : ../../Modules/kind.o solve_e_fpol.o : ../../Modules/mp.o solve_e_fpol.o : ../../Modules/mp_bands.o solve_e_fpol.o : ../../Modules/mp_pools.o solve_e_fpol.o : ../../Modules/recvec.o solve_e_fpol.o : ../../Modules/uspp.o solve_e_fpol.o : ../../Modules/wavefunctions.o solve_e_fpol.o : ../../PW/src/buffers.o solve_e_fpol.o : ../../PW/src/pwcom.o solve_e_fpol.o : phcom.o solve_e_nscf.o : ../../Modules/cell_base.o solve_e_nscf.o : ../../Modules/fft_base.o solve_e_nscf.o : ../../Modules/fft_interfaces.o solve_e_nscf.o : ../../Modules/kind.o solve_e_nscf.o : ../../Modules/recvec.o solve_e_nscf.o : ../../Modules/wavefunctions.o solve_e_nscf.o : ../../PW/src/buffers.o solve_e_nscf.o : ../../PW/src/pwcom.o solve_e_nscf.o : phcom.o solve_linter.o : ../../Modules/cell_base.o solve_linter.o : ../../Modules/check_stop.o solve_linter.o : ../../Modules/constants.o solve_linter.o : ../../Modules/fft_base.o solve_linter.o : ../../Modules/io_files.o solve_linter.o : ../../Modules/io_global.o solve_linter.o : ../../Modules/ions_base.o solve_linter.o : ../../Modules/kind.o solve_linter.o : ../../Modules/mp.o solve_linter.o : ../../Modules/mp_bands.o solve_linter.o : ../../Modules/mp_images.o solve_linter.o : ../../Modules/mp_pools.o solve_linter.o : ../../Modules/noncol.o solve_linter.o : ../../Modules/paw_variables.o solve_linter.o : ../../Modules/recvec.o solve_linter.o : ../../Modules/uspp.o solve_linter.o : ../../Modules/wavefunctions.o solve_linter.o : ../../PW/src/buffers.o solve_linter.o : ../../PW/src/paw_onecenter.o solve_linter.o : ../../PW/src/paw_symmetry.o solve_linter.o : ../../PW/src/pwcom.o solve_linter.o : ../../PW/src/scf_mod.o solve_linter.o : dfile_autoname.o solve_linter.o : ef_shift.o solve_linter.o : elph.o solve_linter.o : phcom.o solve_linter.o : save_ph_input.o solve_linter.o : write_rec.o star_q.o : ../../Modules/io_global.o star_q.o : ../../Modules/kind.o stop_ph.o : ../../Modules/environment.o stop_ph.o : ../../Modules/kind.o stop_ph.o : ../../Modules/mp_global.o stop_ph.o : ../../Modules/mp_images.o stop_ph.o : ph_restart.o stop_ph.o : save_ph_input.o summarize.o : ../../Modules/cell_base.o summarize.o : ../../Modules/constants.o summarize.o : ../../Modules/io_global.o summarize.o : ../../Modules/ions_base.o summarize.o : ../../Modules/kind.o summarize.o : ../../Modules/noncol.o summarize.o : phcom.o summarize.o : ramanm.o sym_and_write_zue.o : ../../Modules/cell_base.o sym_and_write_zue.o : ../../Modules/io_global.o sym_and_write_zue.o : ../../Modules/ions_base.o sym_and_write_zue.o : ../../Modules/kind.o sym_and_write_zue.o : ../../PW/src/symme.o sym_and_write_zue.o : ph_restart.o sym_and_write_zue.o : phcom.o sym_def.o : ../../Modules/kind.o sym_def.o : phcom.o sym_dmag.o : ../../Modules/cell_base.o sym_dmag.o : ../../Modules/constants.o sym_dmag.o : ../../Modules/fft_base.o sym_dmag.o : ../../Modules/kind.o sym_dmag.o : ../../Modules/noncol.o sym_dmag.o : ../../PW/src/symm_base.o sym_dmag.o : phcom.o sym_dmage.o : ../../Modules/cell_base.o sym_dmage.o : ../../Modules/fft_base.o sym_dmage.o : ../../Modules/kind.o sym_dmage.o : ../../PW/src/pwcom.o sym_dmage.o : ../../PW/src/symm_base.o symdvscf.o : ../../Modules/cell_base.o symdvscf.o : ../../Modules/constants.o symdvscf.o : ../../Modules/fft_base.o symdvscf.o : ../../Modules/kind.o symdvscf.o : ../../Modules/noncol.o symdvscf.o : ../../PW/src/symm_base.o symdvscf.o : phcom.o symdyn_munu.o : ../../Modules/kind.o symdynph_gq.o : ../../Modules/constants.o symdynph_gq.o : ../../Modules/kind.o syme.o : ../../Modules/fft_base.o syme.o : ../../Modules/kind.o syme.o : ../../Modules/noncol.o syme.o : ../../PW/src/symm_base.o syme2.o : ../../Modules/fft_base.o syme2.o : ../../Modules/kind.o syme2.o : ../../PW/src/symm_base.o syme2.o : ramanm.o symm.o : ../../Modules/constants.o symm.o : ../../Modules/kind.o symmorphic_or_nzb.o : ../../PW/src/symm_base.o symmorphic_or_nzb.o : phcom.o tra_write_matrix.o : ../../Modules/cell_base.o tra_write_matrix.o : ../../Modules/io_global.o tra_write_matrix.o : ../../Modules/kind.o tra_write_matrix.o : ../../PW/src/symm_base.o tra_write_matrix.o : phcom.o transform_alphasum_nc.o : ../../Modules/ions_base.o transform_alphasum_nc.o : ../../Modules/kind.o transform_alphasum_nc.o : ../../Modules/noncol.o transform_alphasum_nc.o : ../../Modules/uspp.o transform_alphasum_nc.o : ../../PW/src/pwcom.o transform_alphasum_nc.o : phcom.o transform_alphasum_so.o : ../../Modules/ions_base.o transform_alphasum_so.o : ../../Modules/kind.o transform_alphasum_so.o : ../../Modules/noncol.o transform_alphasum_so.o : ../../Modules/uspp.o transform_alphasum_so.o : ../../PW/src/pwcom.o transform_alphasum_so.o : phcom.o transform_dbecsum_nc.o : ../../Modules/ions_base.o transform_dbecsum_nc.o : ../../Modules/kind.o transform_dbecsum_nc.o : ../../Modules/noncol.o transform_dbecsum_nc.o : ../../Modules/uspp.o transform_dbecsum_nc.o : ../../PW/src/pwcom.o transform_dbecsum_so.o : ../../Modules/ions_base.o transform_dbecsum_so.o : ../../Modules/kind.o transform_dbecsum_so.o : ../../Modules/noncol.o transform_dbecsum_so.o : ../../Modules/uspp.o transform_dbecsum_so.o : ../../PW/src/pwcom.o transform_int_nc.o : ../../Modules/ions_base.o transform_int_nc.o : ../../Modules/kind.o transform_int_nc.o : ../../Modules/noncol.o transform_int_nc.o : ../../Modules/uspp.o transform_int_nc.o : ../../PW/src/pwcom.o transform_int_nc.o : phcom.o transform_int_so.o : ../../Modules/ions_base.o transform_int_so.o : ../../Modules/kind.o transform_int_so.o : ../../Modules/noncol.o transform_int_so.o : ../../Modules/uspp.o transform_int_so.o : ../../PW/src/pwcom.o transform_int_so.o : phcom.o trntnsc.o : ../../Modules/kind.o write_eigenvectors.o : ../../Modules/constants.o write_eigenvectors.o : ../../Modules/kind.o write_epsilon_and_zeu.o : ../../Modules/io_global.o write_epsilon_and_zeu.o : ../../Modules/kind.o write_epsilon_and_zeu.o : phcom.o write_matrix.o : ../../Modules/io_global.o write_matrix.o : ../../Modules/kind.o write_modes.o : ../../Modules/io_global.o write_modes.o : ../../Modules/ions_base.o write_modes.o : ../../Modules/kind.o write_modes.o : phcom.o write_qplot_data.o : ../../Modules/constants.o write_qplot_data.o : ../../Modules/io_global.o write_qplot_data.o : ../../Modules/ions_base.o write_qplot_data.o : ../../Modules/kind.o write_qplot_data.o : ../../Modules/mp_images.o write_qplot_data.o : elph.o write_qplot_data.o : phcom.o write_ramtns.o : ../../Modules/cell_base.o write_ramtns.o : ../../Modules/constants.o write_ramtns.o : ../../Modules/ions_base.o write_ramtns.o : ../../Modules/kind.o write_ramtns.o : phcom.o write_rec.o : ../../Modules/fft_base.o write_rec.o : ../../Modules/io_files.o write_rec.o : ../../Modules/ions_base.o write_rec.o : ../../Modules/kind.o write_rec.o : ../../Modules/noncol.o write_rec.o : ../../Modules/recvec.o write_rec.o : ../../Modules/uspp.o write_rec.o : ../../PW/src/pwcom.o write_rec.o : ph_restart.o write_rec.o : phcom.o zstar_eu.o : ../../Modules/cell_base.o zstar_eu.o : ../../Modules/io_files.o zstar_eu.o : ../../Modules/ions_base.o zstar_eu.o : ../../Modules/kind.o zstar_eu.o : ../../Modules/mp.o zstar_eu.o : ../../Modules/mp_bands.o zstar_eu.o : ../../Modules/mp_pools.o zstar_eu.o : ../../Modules/noncol.o zstar_eu.o : ../../Modules/uspp.o zstar_eu.o : ../../Modules/wavefunctions.o zstar_eu.o : ../../PW/src/buffers.o zstar_eu.o : ../../PW/src/pwcom.o zstar_eu.o : ../../PW/src/symme.o zstar_eu.o : ph_restart.o zstar_eu.o : phcom.o zstar_eu_us.o : ../../Modules/cell_base.o zstar_eu_us.o : ../../Modules/fft_base.o zstar_eu_us.o : ../../Modules/io_files.o zstar_eu_us.o : ../../Modules/ions_base.o zstar_eu_us.o : ../../Modules/kind.o zstar_eu_us.o : ../../Modules/mp.o zstar_eu_us.o : ../../Modules/mp_bands.o zstar_eu_us.o : ../../Modules/mp_pools.o zstar_eu_us.o : ../../Modules/noncol.o zstar_eu_us.o : ../../Modules/paw_variables.o zstar_eu_us.o : ../../Modules/recvec.o zstar_eu_us.o : ../../Modules/uspp.o zstar_eu_us.o : ../../Modules/wavefunctions.o zstar_eu_us.o : ../../PW/src/buffers.o zstar_eu_us.o : ../../PW/src/pwcom.o zstar_eu_us.o : phcom.o PHonon/PH/psymdvscf.f900000644000175000017500000000341712341332530013205 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE psymdvscf (nper, irr, dvtosym) !----------------------------------------------------------------------- ! ! ... p-symmetrize the charge density. ! USE kinds, ONLY : DP USE noncollin_module, ONLY : nspin_mag USE modes, ONLY : nsymq, minus_q USE mp_bands, ONLY : me_bgrp USE fft_base, ONLY : dfftp, cgather_sym ! IMPLICIT NONE ! INTEGER :: nper, irr ! the number of perturbations ! the representation under consideration COMPLEX(DP) :: dvtosym (dfftp%nnr, nspin_mag, nper) ! the potential to symmetrize !-local variable ! #if defined (__MPI) ! INTEGER :: i, is, iper, npp0 COMPLEX(DP), ALLOCATABLE :: ddvtosym (:,:,:) ! the potential to symm IF (nsymq.EQ.1.AND. (.NOT.minus_q) ) RETURN CALL start_clock ('psymdvscf') ALLOCATE (ddvtosym ( dfftp%nr1x * dfftp%nr2x * dfftp%nr3x, nspin_mag, nper)) npp0 = 1 DO i = 1, me_bgrp npp0 = npp0 + dfftp%npp (i) * dfftp%nnp ENDDO DO iper = 1, nper DO is = 1, nspin_mag CALL cgather_sym (dvtosym (:, is, iper), ddvtosym (:, is, iper) ) ENDDO ENDDO CALL symdvscf (nper, irr, ddvtosym) DO iper = 1, nper DO is = 1, nspin_mag CALL zcopy (dfftp%npp (me_bgrp+1) * dfftp%nnp, ddvtosym (npp0, is, iper), & 1, dvtosym (1, is, iper), 1) ENDDO ENDDO DEALLOCATE (ddvtosym) CALL stop_clock ('psymdvscf') #else CALL symdvscf (nper, irr, dvtosym) #endif RETURN END SUBROUTINE psymdvscf PHonon/PH/phqscf.f900000644000175000017500000001023112341332530012443 0ustar mbamba! ! Copyright (C) 2001-2008 Quantum_ESPRESSO group ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! ! !----------------------------------------------------------------------- SUBROUTINE phqscf !----------------------------------------------------------------------- ! ! This subroutine is the main driver of the self consistent cycle ! which gives as output the change of the wavefunctions and the ! change of the self-consistent potential due to a phonon of ! fixed q. ! USE kinds, ONLY : DP USE ions_base, ONLY : nat USE lsda_mod, ONLY : nspin USE io_global, ONLY : stdout, ionode USE fft_base, ONLY : dfftp USE uspp, ONLY: okvan USE efield_mod, ONLY : zstarue0, zstarue0_rec USE control_ph, ONLY : zue, convt, rec_code USE partial, ONLY : done_irr, comp_irr USE modes, ONLY : nirr, npert USE phus, ONLY : int3, int3_nc, int3_paw USE uspp_param, ONLY : nhm USE eqv, ONLY : drhoscfs USE paw_variables, ONLY : okpaw USE noncollin_module, ONLY : noncolin, nspin_mag USE recover_mod, ONLY : write_rec USE mp_pools, ONLY : inter_pool_comm USE mp_bands, ONLY : intra_bgrp_comm USE mp, ONLY : mp_sum IMPLICIT NONE INTEGER :: irr, irr1, imode0, npe ! counter on the representations ! counter on the representations ! counter on the modes ! npert(irr) REAL(DP) :: tcpu, get_clock ! timing variables EXTERNAL get_clock ! the change of density due to perturbations CALL start_clock ('phqscf') ! ! For each irreducible representation we compute the change ! of the wavefunctions ! DO irr = 1, nirr IF ( (comp_irr (irr)) .AND. (.NOT.done_irr (irr)) ) THEN npe=npert(irr) ALLOCATE (drhoscfs( dfftp%nnr , nspin_mag, npe)) imode0 = 0 DO irr1 = 1, irr - 1 imode0 = imode0 + npert (irr1) ENDDO IF (npe == 1) THEN WRITE( stdout, '(//,5x,"Representation #", i3," mode # ",i3)') & irr, imode0 + 1 ELSE WRITE( stdout, '(//,5x,"Representation #", i3," modes # ",8i3)') & irr, (imode0+irr1, irr1=1,npe) ENDIF ! ! then for this irreducible representation we solve the linear system ! IF (okvan) THEN ALLOCATE (int3 ( nhm, nhm, npe, nat, nspin_mag)) IF (okpaw) ALLOCATE (int3_paw (nhm, nhm, npe, nat, nspin_mag)) IF (noncolin) ALLOCATE(int3_nc( nhm, nhm, npe, nat, nspin)) ENDIF WRITE( stdout, '(/,5x,"Self-consistent Calculation")') CALL solve_linter (irr, imode0, npe, drhoscfs) WRITE( stdout, '(/,5x,"End of self-consistent calculation")') ! ! Add the contribution of this mode to the dynamical matrix ! IF (convt) THEN CALL drhodv (imode0, npe, drhoscfs) ! ! add the contribution of the modes imode0+1 -> imode+npe ! to the effective charges Z(Us,E) (Us=scf,E=bare) ! IF (zue) CALL add_zstar_ue (imode0, npe ) IF (zue.AND. okvan) CALL add_zstar_ue_us(imode0, npe ) IF (zue) THEN call mp_sum ( zstarue0_rec, intra_bgrp_comm ) call mp_sum ( zstarue0_rec, inter_pool_comm ) zstarue0(:,:)=zstarue0(:,:)+zstarue0_rec(:,:) END IF ! WRITE( stdout, '(/,5x,"Convergence has been achieved ")') done_irr (irr) = .TRUE. ELSE WRITE( stdout, '(/,5x,"No convergence has been achieved ")') CALL stop_smoothly_ph (.FALSE.) ENDIF rec_code=20 CALL write_rec('done_drhod',irr,0.0_DP,-1000,.false.,npe,& drhoscfs) ! IF (okvan) THEN DEALLOCATE (int3) IF (okpaw) DEALLOCATE (int3_paw) IF (noncolin) DEALLOCATE(int3_nc) ENDIF tcpu = get_clock ('PHONON') ! DEALLOCATE (drhoscfs) ENDIF ENDDO CALL stop_clock ('phqscf') RETURN END SUBROUTINE phqscf PHonon/Makefile0000644000175000017500000000177212341332531012003 0ustar mbamba# Makefile for PH sinclude ../make.sys default: all #all: phonon phgamma_only third_order third_order_q all: phonon phgamma_only third_order finite_diffs phonon: ( cd PH ; $(MAKE) all || exit 1 ) phgamma_only: ( cd Gamma ; $(MAKE) all || exit 1 ) third_order: phonon ( cd D3 ; $(MAKE) all || exit 1 ) finite_diffs: ( cd FD ; $(MAKE) all || exit 1 ) #third_order_q: # ( cd D3q ; $(MAKE) all || exit 1 ) clean: phonon_clean phgamma_only_clean third_order_clean examples_clean finite_diffs_clean #third_order_q_clean phonon_clean: ( cd PH ; $(MAKE) clean ) phgamma_only_clean: ( cd Gamma ; $(MAKE) clean ) third_order_clean: ( cd D3 ; $(MAKE) clean ) #third_order_q_clean: # ( cd D3q ; $(MAKE) clean ) finite_diffs_clean: ( cd FD ; $(MAKE) clean ) examples_clean: if test -d examples ; then \ ( cd examples ; ./clean_all ) ; fi doc: if test -d Doc ; then \ ( cd Doc ; $(MAKE) all || exit 1 ) ; fi doc_clean: if test -d Doc ; then \ (cd Doc ; $(MAKE) clean ) ; fi distclean: clean doc_clean PHonon/Doc/0000755000175000017500000000000012341332666011052 5ustar mbambaPHonon/Doc/INPUT_D3.html0000644000175000017500000003246312341332666013175 0ustar mbamba

Input File Description

Program: d3.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

&INPUTPH

fildrho | fild0rho | amass | prefix | outdir | fildyn | ethr_ph | q0mode_todo | wraux | recv | istop | iverbosity

Namelist: INPUTPH

Variables that MUST BE SPECIFIED

fildrho CHARACTER
Default: ' '
The file containing the variation of the charge
density at the q point under consideration, this
file is produced by phonon.
            
fild0rho CHARACTER
Default: ' '
The file containing the variation of the charge
density at q=0, this file is produced by phonon.
            
amass(i), i=1,ntyp CHARACTER
ionic masses [atomic mass units]
            
prefix CHARACTER
Default: 'pwscf'
 prefix for file names
         
outdir CHARACTER
Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system and for phonon calculation.
         
fildyn CHARACTER
Default: 'd3dyn'
The file where the derivative of the dynamical
matrix will be written
         
ethr_ph REAL
Default: 1.0d-5
Threshold for iterative diagonalization
(accuracy in ryd of the calculated eigenvalues).
         
q0mode_todo(i), i=1,3*nat INTEGER
Default: 0
Status: q0mode_todo is statically allocated to dimension 300
This array contains the list of the q=0 modes that
will be computed. If q0mode_todo(1).eq.0 the
program will compute every q=0 mode.
         
wraux LOGICAL
Default: .false.
If .true. the program will write different terms
of the matrix on different files.
         
recv LOGICAL
Default: .false.
 Specify .true. for a recover run.
         
istop INTEGER
Default: 0
If this number is set different from zero the
program will stop after the specified routine
and will write the partial result in the recover
file.
         
iverbosity INTEGER
Default: 0
 type of printing ( 0 few, 1 all )
         
This file has been created by helpdoc utility.
PHonon/Doc/INPUT_PH.xml0000644000175000017500000005762412341332666013100 0ustar mbamba Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== title_line &INPUTPH ... / [ xq(1) xq(2) xq(3) ] # if ldisp != .true. and qplot != .true. [ nqs # if qplot == .true. xq(1,i) xq(2,i) xq(3,1) nq(1) ... xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ] [ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified Title of the job, i.e., a line that is reprinted on output. 0.0 Atomic mass [amu] of each atomic type. If not specified, masses are read from data file. value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. 'pwscf' Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. maxter=100 Maximum number of iterations in a scf step. If you want more than 100, edit variable "maxter" in PH/phcom.f90 1e-12 Threshold for self-consistency. alpha_mix(1)=0.7 Mixing factor (for each iteration) for updating the scf potential: vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in) 4 Number of iterations used in potential mixing. 0 0 = short output 1 = verbose output .false. Reduce I/O to the strict minimum. 1.d7 Maximum allowed run time before the job stops smoothly. 'matdyn' File where the dynamical matrix is written. ' ' File where the charge density responses are written. ' ' File where the the potential variation is written (for later use in electron-phonon calculation). .false. If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop. .false. If .true. the dielectric constant is calculated at the RPA level with DV_xc=0. .false. If .true. the dielectric constant is calculated without local fields, i.e. by setting DV_H=0 and DV_xc=0. .true. If .true. the phonons are computed. If trans .and. epsil are .true. effective charges are calculated. .false. If .true. calculate non-resonant Raman coefficients using second-order response as in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). 1.0d-9 Threshold for calculation of Pc R |psi>. 1.0e-12 Threshold for non-scf wavefunction calculation. 1.0e-3 Delta_xk used for wavefunction derivation wrt k. .false. If .true. restart from an interrupted run. .false. If .true. search in the phsave directory only the quantities requested in input. .false. If .true. only the bands and other initialization quantities are calculated. (used for GRID parallelization) .false. If .true. a list of q points is read from input. .false. If .true. three q points and relative weights are read from input. The three q points define the rectangle q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where 0< l,m < 1. The weights are integer and those of points two and three are the number of points in the two directions. .false. This flag is used only when qplot is .true. and q2d is .false.. When .true. each couple of q points q(:,i+1) and q(:,i) define the line from q(:,i) to q(:,i+1) and nq points are generated along that line. nq is the weigth of q(:,i). When .false. only the list of q points given as input is calculated. The weights are not used. ' ' If equal to 'simple' electron-phonon lambda coefficients are computed for a given q and a grid of k-points specified by the variables nk1, nk2, nk3, k1, k2, k3. If equal to 'interpolated' electron-phonon is calculated by interpolation over the Brillouin Zone as in M. Wierzbowska, et al. arXiv:cond-mat/0504077 For metals only, requires gaussian smearing. If trans=.true., the lambdas are calculated in the same run, using the same k-point grid for phonons and lambdas. If trans=.false., the lambdas are calculated using previously saved DeltaVscf in fildvscf, previously saved dynamical matrix, and the present punch file. This allows the use of a different (larger) k-point grid. zeu=epsil If .true. in a q=0 calculation for a non metal the effective charges are computed from the dielectric response. This is the default algorithm. If epsil=.true. and zeu=.false. only the dielectric tensor is calculated. .false. If .true. in a q=0 calculation for a non metal the effective charges are computed from the phonon density responses. This is an alternative algorithm, different from the default one (if trans .and. epsil ) The results should be the same within numerical noise. .false. If .true. calculate electro-optic tensor. .false. If .true. calculate dynamic polarizabilities Requires epsil=.true. ( experimental stage: see example09 for calculation of methane ). .false. If .true. the run calculates phonons for a grid of q-points specified by nq1, nq2, nq3 - for direct calculation of the entire phonon dispersion. .false. If .true. disable the "gamma_gamma" trick used to speed up calculations at q=0 (phonon wavevector) if the sum over the Brillouin Zone includes k=0 only. The gamma_gamma trick exploits symmetry and acoustic sum rule to reduce the number of linear response calculations to the strict minimum, as it is done in code phcg.x. This option MUST BE USED if a run with ph.x is to be followed by a run with d3.x for third-order terms calculation. .false. If .true. forces the diagonalization of the dynamical matrix also when only a part of the dynamical matrix has been calculated. It is used together with start_irr and last_irr. If all modes corresponding to a given irreducible representation have been calculated, the phonon frequencies of that representation are correct. The others are zero or wrong. Use with care. .false. If .true. ph.x creates inside outdir a separate subdirectory for each q vector. The flag is set to .true. when ldisp= .true. and fildvscf /= ' ' or when an electron-phonon calculation is performed. The induced potential is saved separately for each q inside the subdirectories. .true. Set it to .false. if you want to disable the mode symmetry analysis. 0,0,0 Parameters of the Monkhorst-Pack grid (no offset) used when ldisp=.true. Same meaning as for nk1, nk2, nk3 in the input of pw.x. 0,0,0,0,0,0 When these parameters are specified the phonon program runs a pw non-self consistent calculation with a different k-point grid thant that used for the charge density. This occurs even in the Gamma case. nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid with offset determined by k1,k2,k3. 1 last_irr Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" 3*nat start_irr Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" 0, i.e. displace all atoms Choose the subset of atoms to be used in the linear response calculation: "nat_todo" atoms, specified in input (see below) are displaced. Can be used to estimate modes for a molecule adsorbed over a surface without performing a full fledged calculation. Use with care, at your own risk, and be aware that this is an approximation and may not work. IMPORTANT: * nat_todo <= nat * if linear-response is calculated for a given atom, it should also be done for all symmetry-equivalent atoms, or else you will get incorrect results 0 For single-mode phonon calculation : modenum is the index of the irreducible representation (irrep) into which the reducible representation formed by the 3*nat atomic displacements are decomposed in order to perform the phonon calculation. Note that a single-mode calculation will not give you the frequency of a single phonon mode: in general, the selected "modenum" is not an eigenvector. What you get on output is a column of the dynamical matrix. 1 last_q Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT: * start_q must be <= nqs (number of q points found) * do not specify "nat_todo" together with "start_q", "last_q" number of q points start_q Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT * last_q must be <= nqs (number of q points) * do not specify "nat_todo" together with "start_q", "last_q" disabled It contains the following components: dvscf_star%open (logical, default: .false.) dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the ESPRESSO_FILDVSCF_DIR environment variable) dvscf_star%ext (character, default: "dvscf") the extension to use for the name of the output files, see below dvscf_star%basis (character, default: "cartesian") the basis on which the rotated dvscf will be saved dvscf_star%pat (logical, default: true) save an optional file with the displacement patterns and q vector for each dvscf file IF dvscf_star%open is .true. use symmetry to compute and store the variation of the self-consistent potential on every q* in the star of the present q. The rotated dvscf will then be stored in directory dvscf_star%dir with name prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates of the q-point, expressed as fractions in crystalline coordinates (notice that ph.x reads q-points in cartesian coordinates). E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4" The dvscf can be represented on a basis of cartesian 1-atom displacements (dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point (dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'. Each dvscf file comes with a corresponding pattern file with an additional ".pat" suffix; this file contains information about the basis and the q-point of the dvscf. Note: rotating dvscf can require a large amount of RAM memory and can be i/o intensive; in its current implementation all the operations are done on a single processor. Note2: this feature is currently untested with image parallelisation. dvscf_star disabled It contains the following components: drho_star%open (logical, default: .false.) drho_star%dir (character, default: outdir//"Rotated_DRHO" or the ESPRESSO_FILDRHO_DIR environment variable) drho_star%ext (character, default: "drho") the extension to use for the name of the output files, see below drho_star%basis (character, default: "modes") the basis on which the rotated drho will be saved drho_star%pat (logical, default: false) save an optional file with the displacement patterns and q vector for each drho file Like dvscf_star, but for the perturbation of the charge density. Notice that the defaults are different. xq(1) xq(2) xq(3) The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). Not used if ldisp=.true. or qplot=.true. Number of q points in the list. Used only if qplot=.true. q-point coordinates; used only with ldisp=.true. and qplot=.true. The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). The meaning of these q points and their weights nq depend on the flags q2d and q_in_band_form. (NB: nq is integer) The weight of the q-point; the meaning of nq depends on the flags q2d and q_in_band_form.
atom(1) atom(2) ... atom(nat_todo) Contains the list of indices of atoms used in the calculation if "nat_todo" is specified.
NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory a file for each representation of each q point. This file is called dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr is the number of the representation. These files contain the contribution to the dynamical matrix of the irr representation for the iq point. If recover=.true. ph.x does not recalculate the representations already saved in the tmp_dir/_ph0/{prefix}.phsave directory. Moreover ph.x writes on the files patterns.#iq.xml in the tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it is using. If recover=.true. ph.x does not recalculate the displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory. This mechanism allows: 1) To recover part of the ph.x calculation even if the recover file or files are corrupted. You just remove the _ph0/{prefix}.recover files from the tmp_dir directory. You can also remove all the _ph0 files and keep only the _ph0/{prefix}.phsave directory. 2) To split a phonon calculation into several jobs for different machines (or set of nodes). Each machine calculates a subset of the representations and saves its dynmat.#iq.#irr.xml files on its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the dynmat.#iq.#irr.xml files in one directory and run ph.x to collect all the dynamical matrices and diagonalize them. NB: To split the q points in different machines, use the input variables start_q and last_q. To split the irreducible representations, use the input variables start_irr, last_irr. Please note that different machines will use, in general, different displacement patterns and it is not possible to recollect partial dynamical matrices generated with different displacement patterns. A calculation split into different machines will run as follows: A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets of displacement patterns and save them on the patterns.#iq.xml files. These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories of the machines where you plan to run ph.x. ph.x is run in different machines with complementary sets of start_q, last_q, start_irr and last_irr variables. All the files dynmat.#iq.#irr.xml are collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to collect also dynmat.#iq.0.xml). A final run of ph.x in this machine collects all the data contained in the files and diagonalizes the dynamical matrices. This is done requesting a complete dispersion calculation without using start_q, last_q, start_irr, or last_irr. See an example in examples/GRID_example. On parallel machines the q point and the irreps calculations can be split automatically using the -nimage flag. See the phonon user guide for further information.
PHonon/Doc/developer_man.aux0000644000175000017500000000327112341332617014410 0ustar mbamba\relax \providecommand\HyperFirstAtBeginDocument{\AtBeginDocument} \HyperFirstAtBeginDocument{\ifx\hyper@anchor\@undefined \global\let\oldcontentsline\contentsline \gdef\contentsline#1#2#3#4{\oldcontentsline{#1}{#2}{#3}} \global\let\oldnewlabel\newlabel \gdef\newlabel#1#2{\newlabelxx{#1}#2} \gdef\newlabelxx#1#2#3#4#5#6{\oldnewlabel{#1}{{#2}{#3}}} \AtEndDocument{\ifx\hyper@anchor\@undefined \let\contentsline\oldcontentsline \let\newlabel\oldnewlabel \fi} \fi} \global\let\hyper@last\relax \gdef\HyperFirstAtBeginDocument#1{#1} \providecommand\HyField@AuxAddToFields[1]{} \@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{2}{section.1}} \@writefile{toc}{\contentsline {subsection}{\numberline {1.1}Who should read (and who should {\em write}) this guide}{2}{subsection.1.1}} \@writefile{toc}{\contentsline {subsection}{\numberline {1.2}Who may read this guide but will not necessarily profit from it}{2}{subsection.1.2}} \@writefile{toc}{\contentsline {section}{\numberline {2}General structure of \texttt {ph.x}}{2}{section.2}} \@writefile{toc}{\contentsline {section}{\numberline {3}GRID parallelization and recover}{5}{section.3}} \@writefile{toc}{\contentsline {section}{\numberline {4}Parallelization}{7}{section.4}} \@writefile{toc}{\contentsline {section}{\numberline {5}Files produced by ph.x}{7}{section.5}} \@writefile{toc}{\contentsline {section}{\numberline {6}The routines of the PHonon package}{9}{section.6}} \@writefile{toc}{\contentsline {section}{\numberline {7}Suggestion for developers}{21}{section.7}} \@writefile{toc}{\contentsline {section}{\numberline {8}File Formats}{23}{section.8}} \@writefile{toc}{\contentsline {section}{\numberline {9}Bibliography}{27}{section.9}} PHonon/Doc/INPUT_D3.xml0000644000175000017500000000645112341332666013027 0ustar mbamba The file containing the variation of the charge density at the q point under consideration, this file is produced by phonon. ' ' The file containing the variation of the charge density at q=0, this file is produced by phonon. ' ' ionic masses [atomic mass units] prefix for file names 'pwscf' value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system and for phonon calculation. The file where the derivative of the dynamical matrix will be written 'd3dyn' Threshold for iterative diagonalization (accuracy in ryd of the calculated eigenvalues). 1.0d-5 This array contains the list of the q=0 modes that will be computed. If q0mode_todo(1).eq.0 the program will compute every q=0 mode. q0mode_todo is statically allocated to dimension 300 0 If .true. the program will write different terms of the matrix on different files. .false. Specify .true. for a recover run. .false. 0 If this number is set different from zero the program will stop after the specified routine and will write the partial result in the recover file. 0 type of printing ( 0 few, 1 all ) PHonon/Doc/INPUT_PH.def0000644000175000017500000005133012341332530013010 0ustar mbambainput_description -distribution {Quantum Espresso} -package PWscf -program ph.x { toc {} intro { Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== title_line &INPUTPH ... / [ xq(1) xq(2) xq(3) ] # if ldisp != .true. and qplot != .true. [ nqs # if qplot == .true. xq(1,i) xq(2,i) xq(3,1) nq(1) ... xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ] [ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified } linecard { var title_line -type CHARACTER { info { Title of the job, i.e., a line that is reprinted on output. } } } namelist INPUTPH { dimension amass -start 1 -end ntyp -type REAL { default { 0.0 } info { Atomic mass [amu] of each atomic type. If not specified, masses are read from data file. } } var outdir -type CHARACTER { default { value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise } info { Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. } } var prefix -type CHARACTER { default { 'pwscf' } info { Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. } } var niter_ph -type INTEGER { default { maxter=100 } info { Maximum number of iterations in a scf step. If you want more than 100, edit variable "maxter" in PH/phcom.f90 } } var tr2_ph -type REAL { default { 1e-12 } info { Threshold for self-consistency. } } var alpha_mix(niter) -type REAL { default { alpha_mix(1)=0.7 } info { Mixing factor (for each iteration) for updating the scf potential: vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in) } } var nmix_ph -type INTEGER { default { 4 } info { Number of iterations used in potential mixing. } } var iverbosity -type INTEGER { default { 0 } info { 0 = short output 1 = verbose output } } var reduce_io -type LOGICAL { default { .false. } info { Reduce I/O to the strict minimum. } } var max_seconds -type REAL { default { 1.d7 } info { Maximum allowed run time before the job stops smoothly. } } var fildyn -type CHARACTER { default { 'matdyn' } info { File where the dynamical matrix is written. } } var fildrho -type CHARACTER { default { ' ' } info { File where the charge density responses are written. } } var fildvscf -type CHARACTER { default { ' ' } info { File where the the potential variation is written (for later use in electron-phonon calculation). } } var epsil -type LOGICAL { default { .false. } info { If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop. } } var lrpa -type LOGICAL { default { .false. } info { If .true. the dielectric constant is calculated at the RPA level with DV_xc=0. } } var lnoloc -type LOGICAL { default { .false. } info { If .true. the dielectric constant is calculated without local fields, i.e. by setting DV_H=0 and DV_xc=0. } } var trans -type LOGICAL { default { .true. } info { If .true. the phonons are computed. If trans .and. epsil are .true. effective charges are calculated. } } var lraman -type LOGICAL { default { .false. } info { If .true. calculate non-resonant Raman coefficients using second-order response as in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). } } group { label { Optional variables for Raman: } var eth_rps -type REAL { default { 1.0d-9 } info { Threshold for calculation of Pc R |psi>. } } var eth_ns -type REAL { default { 1.0e-12 } info { Threshold for non-scf wavefunction calculation. } } var dek -type REAL { default { 1.0e-3 } info { Delta_xk used for wavefunction derivation wrt k.} } } var recover -type LOGICAL { default { .false. } info { If .true. restart from an interrupted run.} } var low_directory_check -type LOGICAL { default { .false. } info { If .true. search in the phsave directory only the quantities requested in input.} } var only_init -type LOGICAL { default { .false. } info { If .true. only the bands and other initialization quantities are calculated. (used for GRID parallelization)} } var qplot -type LOGICAL { default { .false. } info { If .true. a list of q points is read from input.} } var q2d -type LOGICAL { default { .false. } info { If .true. three q points and relative weights are read from input. The three q points define the rectangle q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where 0< l,m < 1. The weights are integer and those of points two and three are the number of points in the two directions.} } var q_in_band_form -type LOGICAL { default { .false. } info { This flag is used only when qplot is .true. and q2d is .false.. When .true. each couple of q points q(:,i+1) and q(:,i) define the line from q(:,i) to q(:,i+1) and nq points are generated along that line. nq is the weigth of q(:,i). When .false. only the list of q points given as input is calculated. The weights are not used.} } var electron_phonon -type CHARACTER { default { ' ' } info { If equal to 'simple' electron-phonon lambda coefficients are computed for a given q and a grid of k-points specified by the variables nk1, nk2, nk3, k1, k2, k3. If equal to 'interpolated' electron-phonon is calculated by interpolation over the Brillouin Zone as in M. Wierzbowska, et al. arXiv:cond-mat/0504077 For metals only, requires gaussian smearing. If trans=.true., the lambdas are calculated in the same run, using the same k-point grid for phonons and lambdas. If trans=.false., the lambdas are calculated using previously saved DeltaVscf in fildvscf, previously saved dynamical matrix, and the present punch file. This allows the use of a different (larger) k-point grid. } } var zeu -type LOGICAL { default { zeu=epsil } info { If .true. in a q=0 calculation for a non metal the effective charges are computed from the dielectric response. This is the default algorithm. If epsil=.true. and zeu=.false. only the dielectric tensor is calculated. } } var zue -type LOGICAL { default { .false. } info { If .true. in a q=0 calculation for a non metal the effective charges are computed from the phonon density responses. This is an alternative algorithm, different from the default one (if trans .and. epsil ) The results should be the same within numerical noise. } } var elop -type LOGICAL { default { .false. } info { If .true. calculate electro-optic tensor. } } var fpol -type LOGICAL { default { .false. } info { If .true. calculate dynamic polarizabilities Requires epsil=.true. ( experimental stage: see example09 for calculation of methane ). } } var ldisp -type LOGICAL { default { .false. } info { If .true. the run calculates phonons for a grid of q-points specified by nq1, nq2, nq3 - for direct calculation of the entire phonon dispersion. } } var nogg -type LOGICAL { default { .false. } info { If .true. disable the "gamma_gamma" trick used to speed up calculations at q=0 (phonon wavevector) if the sum over the Brillouin Zone includes k=0 only. The gamma_gamma trick exploits symmetry and acoustic sum rule to reduce the number of linear response calculations to the strict minimum, as it is done in code phcg.x. This option MUST BE USED if a run with ph.x is to be followed by a run with d3.x for third-order terms calculation. } } var ldiag -type LOGICAL { default { .false. } info { If .true. forces the diagonalization of the dynamical matrix also when only a part of the dynamical matrix has been calculated. It is used together with start_irr and last_irr. If all modes corresponding to a given irreducible representation have been calculated, the phonon frequencies of that representation are correct. The others are zero or wrong. Use with care. } } var lqdir -type LOGICAL { default { .false. } info { If .true. ph.x creates inside outdir a separate subdirectory for each q vector. The flag is set to .true. when ldisp= .true. and fildvscf /= ' ' or when an electron-phonon calculation is performed. The induced potential is saved separately for each q inside the subdirectories. } } var search_sym -type LOGICAL { default { .true. } info { Set it to .false. if you want to disable the mode symmetry analysis. } } vargroup -type INTEGER { var nq1 var nq2 var nq3 default { 0,0,0 } info { Parameters of the Monkhorst-Pack grid (no offset) used when ldisp=.true. Same meaning as for nk1, nk2, nk3 in the input of pw.x. } } vargroup -type INTEGER { var nk1 var nk2 var nk3 var k1 var k2 var k3 default { 0,0,0,0,0,0 } info { When these parameters are specified the phonon program runs a pw non-self consistent calculation with a different k-point grid thant that used for the charge density. This occurs even in the Gamma case. nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid with offset determined by k1,k2,k3. } } group { label { Specification of irreducible representation } var start_irr -type INTEGER { default { 1 } see { last_irr } info { Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" } } var last_irr -type INTEGER { default { 3*nat } see { start_irr } info { Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" } } var nat_todo -type INTEGER { default { 0, i.e. displace all atoms } info { Choose the subset of atoms to be used in the linear response calculation: "nat_todo" atoms, specified in input (see below) are displaced. Can be used to estimate modes for a molecule adsorbed over a surface without performing a full fledged calculation. Use with care, at your own risk, and be aware that this is an approximation and may not work. IMPORTANT: * nat_todo <= nat * if linear-response is calculated for a given atom, it should also be done for all symmetry-equivalent atoms, or else you will get incorrect results } } var modenum -type INTEGER { default { 0 } info { For single-mode phonon calculation : modenum is the index of the irreducible representation (irrep) into which the reducible representation formed by the 3*nat atomic displacements are decomposed in order to perform the phonon calculation. Note that a single-mode calculation will not give you the frequency of a single phonon mode: in general, the selected "modenum" is not an eigenvector. What you get on output is a column of the dynamical matrix. } } } group { label { q-point specification } var start_q -type INTEGER { default { 1 } see { last_q } info { Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT: * start_q must be <= nqs (number of q points found) * do not specify "nat_todo" together with "start_q", "last_q" } } var last_q -type INTEGER { default { number of q points } see { start_q } info { Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT * last_q must be <= nqs (number of q points) * do not specify "nat_todo" together with "start_q", "last_q" } } var dvscf_star -type STRUCTURE { default { disabled } info { It contains the following components: dvscf_star%open (logical, default: .false.) dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the ESPRESSO_FILDVSCF_DIR environment variable) dvscf_star%ext (character, default: "dvscf") the extension to use for the name of the output files, see below dvscf_star%basis (character, default: "cartesian") the basis on which the rotated dvscf will be saved dvscf_star%pat (logical, default: true) save an optional file with the displacement patterns and q vector for each dvscf file IF dvscf_star%open is .true. use symmetry to compute and store the variation of the self-consistent potential on every q* in the star of the present q. The rotated dvscf will then be stored in directory dvscf_star%dir with name prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates of the q-point, expressed as fractions in crystalline coordinates (notice that ph.x reads q-points in cartesian coordinates). E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4" The dvscf can be represented on a basis of cartesian 1-atom displacements (dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point (dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'. Each dvscf file comes with a corresponding pattern file with an additional ".pat" suffix; this file contains information about the basis and the q-point of the dvscf. Note: rotating dvscf can require a large amount of RAM memory and can be i/o intensive; in its current implementation all the operations are done on a single processor. Note2: this feature is currently untested with image parallelisation. } } var drho_star -type STRUCTURE { see {dvscf_star } default { disabled } info { It contains the following components: drho_star%open (logical, default: .false.) drho_star%dir (character, default: outdir//"Rotated_DRHO" or the ESPRESSO_FILDRHO_DIR environment variable) drho_star%ext (character, default: "drho") the extension to use for the name of the output files, see below drho_star%basis (character, default: "modes") the basis on which the rotated drho will be saved drho_star%pat (logical, default: false) save an optional file with the displacement patterns and q vector for each drho file Like dvscf_star, but for the perturbation of the charge density. Notice that the defaults are different. } } } } choose { when -test "ldisp != .true. and qplot != .true." { linecard { list xq_list -type REAL { format { xq(1) xq(2) xq(3) } info { The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). Not used if ldisp=.true. or qplot=.true. } } } } elsewhen -test "qplot == .true." { label { Specification q points when qplot=.true. } card qPointsSpecs -nameless 1 { syntax { line { var nqs -type INTEGER { info { Number of q points in the list. Used only if qplot=.true. } } } table qPoints { rows -start 1 -end nqs { colgroup -type REAL { info { q-point coordinates; used only with ldisp=.true. and qplot=.true. The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). The meaning of these q points and their weights nq depend on the flags q2d and q_in_band_form. (NB: nq is integer) } col xq1 col xq2 col xq3 } col nq -type INTEGER { info { The weight of the q-point; the meaning of nq depends on the flags q2d and q_in_band_form. } } } } } } } } choose { when -test "nat_todo was specified" { linecard { list nat_todo_list -type INTEGER { format { atom(1) atom(2) ... atom(nat_todo) } info { Contains the list of indices of atoms used in the calculation if "nat_todo" is specified. } } } } } section -title { ADDITIONAL INFORMATION } { text { NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory a file for each representation of each q point. This file is called dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr is the number of the representation. These files contain the contribution to the dynamical matrix of the irr representation for the iq point. If recover=.true. ph.x does not recalculate the representations already saved in the tmp_dir/_ph0/{prefix}.phsave directory. Moreover ph.x writes on the files patterns.#iq.xml in the tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it is using. If recover=.true. ph.x does not recalculate the displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory. This mechanism allows: 1) To recover part of the ph.x calculation even if the recover file or files are corrupted. You just remove the _ph0/{prefix}.recover files from the tmp_dir directory. You can also remove all the _ph0 files and keep only the _ph0/{prefix}.phsave directory. 2) To split a phonon calculation into several jobs for different machines (or set of nodes). Each machine calculates a subset of the representations and saves its dynmat.#iq.#irr.xml files on its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the dynmat.#iq.#irr.xml files in one directory and run ph.x to collect all the dynamical matrices and diagonalize them. NB: To split the q points in different machines, use the input variables start_q and last_q. To split the irreducible representations, use the input variables start_irr, last_irr. Please note that different machines will use, in general, different displacement patterns and it is not possible to recollect partial dynamical matrices generated with different displacement patterns. A calculation split into different machines will run as follows: A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets of displacement patterns and save them on the patterns.#iq.xml files. These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories of the machines where you plan to run ph.x. ph.x is run in different machines with complementary sets of start_q, last_q, start_irr and last_irr variables. All the files dynmat.#iq.#irr.xml are collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to collect also dynmat.#iq.0.xml). A final run of ph.x in this machine collects all the data contained in the files and diagonalizes the dynamical matrices. This is done requesting a complete dispersion calculation without using start_q, last_q, start_irr, or last_irr. See an example in examples/GRID_example. On parallel machines the q point and the irreps calculations can be split automatically using the -nimage flag. See the phonon user guide for further information. } } } PHonon/Doc/developer_man.log0000644000175000017500000003716212341332617014402 0ustar mbambaThis is pdfTeX, Version 3.1415926-2.4-1.40.13 (TeX Live 2012/Debian) (format=pdflatex 2013.10.8) 28 MAY 2014 12:08 entering extended mode restricted \write18 enabled. %&-line parsing enabled. **developer_man.tex (./developer_man.tex LaTeX2e <2011/06/27> Babel and hyphenation patterns for english, dumylang, nohyphenation, it alian, loaded. 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[2] Overfull \hbox (4.1284pt too wide) in paragraph at lines 205--205 [] \OT1/cmtt/m/n/12 4.1) Compute all quantities that do not depend on the res ponse of the system[] [] [3] [4] Overfull \hbox (10.3034pt too wide) in paragraph at lines 304--304 []\OT1/cmtt/m/n/12 done_fpol, if .TRUE. all frequency dependent polari zabilities are known[] [] Overfull \hbox (4.1284pt too wide) in paragraph at lines 304--304 []\OT1/cmtt/m/n/12 done_elph if .TRUE. the electron-phonon coupling c oefficient is known[] [] [5] [6] [7] [8] [9] [10] [11] [12] [13] Overfull \hbox (10.3034pt too wide) in paragraph at lines 908--908 [] \OT1/cmtt/m/n/12 side of the linear system. 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See the section[] [] Overfull \hbox (4.1284pt too wide) in paragraph at lines 1100--1100 [] \OT1/cmtt/m/n/12 (allocate_grid_variables) This routine allocates spac e for the variables[] [] [19] Overfull \hbox (4.1284pt too wide) in paragraph at lines 1159--1159 []\OT1/cmtt/m/n/12 symdynph_gq.f90 Symmetrize a dynamical matrix written in car tesian coordinates.[] [] Overfull \hbox (4.1284pt too wide) in paragraph at lines 1184--1184 []\OT1/cmtt/m/n/12 transform_int_nc.f90 Apply the coefficients to the int egrals (no-so case)[] [] [20] [21] [22] Underfull \hbox (badness 10000) in paragraph at lines 1335--1337 [] [23] [24] [25] [26] Missing character: There is no in font cmr12! Missing character: There is no in font cmr12! Missing character: There is no in font cmr12! Overfull \hbox (14.33443pt too wide) in paragraph at lines 1617--1621 \OT1/cmr/m/n/12 ``Ori-gins of low- and high-pressure dis-con-ti-nu-ities of $\O ML/cmm/m/it/12 T[]$ \OT1/cmr/m/n/12 in nio-bium'' arXiv:cond-mat/0504077. 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[3] [4] Overfull \hbox (6.1986pt too wide) in paragraph at lines 287--291 \OT1/cmr/m/n/12 ing to the value of vari-able \OT1/cmtt/m/n/12 electron[]phonon \OT1/cmr/m/n/12 . The fol-low-ing holds for the case \OT1/cmtt/m/n/12 electron[ ]phonon= [] Overfull \hbox (21.2326pt too wide) in paragraph at lines 307--317 \OT1/cmr/m/n/12 cients are cal-cu-lated us-ing sev-eral val-ues of Gaus-sian br oad-en-ing (see \OT1/cmtt/m/n/12 PHonon/PH/elphon.f90\OT1/cmr/m/n/12 ) [] [5] [6] [7] Package atveryend Info: Empty hook `BeforeClearDocument' on input line 535. [8] Package atveryend Info: Empty hook `AfterLastShipout' on input line 535. (./user_guide.aux) Package atveryend Info: Executing hook `AtVeryEndDocument' on input line 535. Package atveryend Info: Executing hook `AtEndAfterFileList' on input line 535. Package rerunfilecheck Info: File `user_guide.out' has not changed. (rerunfilecheck) Checksum: 39C3C00AE9433DD25181F83ABFEA0312;692. LaTeX Warning: Label(s) may have changed. Rerun to get cross-references right. Package atveryend Info: Empty hook `AtVeryVeryEnd' on input line 535. ) Here is how much of TeX's memory you used: 5321 strings out of 495048 77955 string characters out of 3181554 160912 words of memory out of 3000000 8447 multiletter control sequences out of 15000+200000 11242 words of font info for 40 fonts, out of 3000000 for 9000 14 hyphenation exceptions out of 8191 36i,7n,29p,223b,315s stack positions out of 5000i,500n,10000p,200000b,50000s < /usr/share/texlive/texmf-dist/fonts/type1/public/amsfonts/cm/cmtt12.pfb> Output written on user_guide.pdf (8 pages, 243388 bytes). PDF statistics: 198 PDF objects out of 1000 (max. 8388607) 166 compressed objects within 2 object streams 38 named destinations out of 1000 (max. 500000) 99 words of extra memory for PDF output out of 10000 (max. 10000000) PHonon/Doc/user_guide.toc0000644000175000017500000000305112341332617013707 0ustar mbamba\contentsline {section}{\numberline {1}Introduction}{1}{section.1} \contentsline {section}{\numberline {2}People}{2}{section.2} \contentsline {section}{\numberline {3}Installation}{3}{section.3} \contentsline {subsection}{\numberline {3.1}Compilation}{3}{subsection.3.1} \contentsline {section}{\numberline {4}Using \texttt {PHonon}}{3}{section.4} \contentsline {subsection}{\numberline {4.1}Single-{\bf q} calculation}{4}{subsection.4.1} \contentsline {subsection}{\numberline {4.2}Calculation of interatomic force constants in real space}{5}{subsection.4.2} \contentsline {subsection}{\numberline {4.3}Calculation of electron-phonon interaction coefficients}{5}{subsection.4.3} \contentsline {section}{\numberline {5}Parallelism}{6}{section.5} \contentsline {section}{\numberline {6}Troubleshooting}{6}{section.6} \contentsline {paragraph}{ph.x stops with {\em error reading file}}{6}{section*.2} \contentsline {paragraph}{ph.x mumbles something like {\em cannot recover} or {\em error reading recover file}}{7}{section*.3} \contentsline {paragraph}{ph.x says {\em occupation numbers probably wrong} and continues}{7}{section*.4} \contentsline {paragraph}{ph.x does not yield acoustic modes with zero frequency at ${\bf q}=0$}{7}{section*.5} \contentsline {paragraph}{ph.x yields really lousy phonons, with bad or ``negative'' frequencies or wrong symmetries or gross ASR violations}{7}{section*.6} \contentsline {paragraph}{{\em Wrong degeneracy} error in star\_q}{8}{section*.7} \contentsline {section}{\numberline {A}Appendix: Electron-phonon coefficients}{8}{appendix.A} PHonon/Doc/developer_man.out0000644000175000017500000000131612341332617014420 0ustar mbamba\BOOKMARK [1][-]{section.1}{Introduction}{}% 1 \BOOKMARK [2][-]{subsection.1.1}{Who should read \(and who should write\) this guide}{section.1}% 2 \BOOKMARK [2][-]{subsection.1.2}{Who may read this guide but will not necessarily profit from it}{section.1}% 3 \BOOKMARK [1][-]{section.2}{General structure of ph.x}{}% 4 \BOOKMARK [1][-]{section.3}{GRID parallelization and recover}{}% 5 \BOOKMARK [1][-]{section.4}{Parallelization}{}% 6 \BOOKMARK [1][-]{section.5}{Files produced by ph.x}{}% 7 \BOOKMARK [1][-]{section.6}{The routines of the PHonon package}{}% 8 \BOOKMARK [1][-]{section.7}{Suggestion for developers}{}% 9 \BOOKMARK [1][-]{section.8}{File Formats}{}% 10 \BOOKMARK [1][-]{section.9}{Bibliography}{}% 11 PHonon/Doc/INPUT_PH.html0000644000175000017500000021014612341332666013232 0ustar mbamba

Input File Description

Program: ph.x / PWscf / Quantum Espresso

TABLE OF CONTENTS

INTRODUCTION

Line-of-input: title_line

&INPUTPH

amass | outdir | prefix | niter_ph | tr2_ph | alpha_mix(niter) | nmix_ph | iverbosity | reduce_io | max_seconds | fildyn | fildrho | fildvscf | epsil | lrpa | lnoloc | trans | lraman | eth_rps | eth_ns | dek | recover | low_directory_check | only_init | qplot | q2d | q_in_band_form | electron_phonon | zeu | zue | elop | fpol | ldisp | nogg | ldiag | lqdir | search_sym | nq1 | nq2 | nq3 | nk1 | nk2 | nk3 | k1 | k2 | k3 | start_irr | last_irr | nat_todo | modenum | start_q | last_q | dvscf_star | drho_star

Line-of-input: xq(1) xq(2) xq(3)

qPointsSpecs

nqs | xq1 | xq2 | xq3 | nq

Line-of-input: atom(1) atom(2) ... atom(nat_todo)

ADDITIONAL INFORMATION

INTRODUCTION

Input data format: { } = optional, [ ] = it depends, # = comment

Structure of the input data:
===============================================================================

title_line

&INPUTPH
   ...
/

[ xq(1) xq(2) xq(3) ]                        # if ldisp != .true.  and  qplot != .true.

[ nqs                                        # if qplot == .true.
  xq(1,i)    xq(2,i)    xq(3,1)    nq(1)
  ...
  xq(1,nqs)  xq(2,nqs)  xq(3,nqs)  nq(nqs) ]

[ atom(1)  atom(2)  ... atom(nat_todo) ]     # if "nat_todo" was specified
   

Line of input

Syntax:

title_line  

Description of items:

title_line CHARACTER
Title of the job, i.e., a line that is reprinted on output.
         

Namelist: INPUTPH

amass(i), i=1,ntyp REAL
Default: 0.0
Atomic mass [amu] of each atomic type.
If not specified, masses are read from data file.
         
outdir CHARACTER
Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise
Directory containing input, output, and scratch files;
must be the same as specified in the calculation of
the unperturbed system.
         
prefix CHARACTER
Default: 'pwscf'
Prepended to input/output filenames; must be the same
used in the calculation of unperturbed system.
         
niter_ph INTEGER
Default: maxter=100
Maximum number of iterations in a scf step. If you want
more than 100, edit variable "maxter" in PH/phcom.f90
         
tr2_ph REAL
Default: 1e-12
 Threshold for self-consistency.
         
alpha_mix(niter) REAL
Default: alpha_mix(1)=0.7
Mixing factor (for each iteration) for updating
the scf potential:

vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in)
         
nmix_ph INTEGER
Default: 4
 Number of iterations used in potential mixing.
         
iverbosity INTEGER
Default: 0
0 = short output
1 = verbose output
         
reduce_io LOGICAL
Default: .false.
 Reduce I/O to the strict minimum.
         
max_seconds REAL
Default: 1.d7
 Maximum allowed run time before the job stops smoothly.
         
fildyn CHARACTER
Default: 'matdyn'
 File where the dynamical matrix is written.
         
fildrho CHARACTER
Default: ' '
 File where the charge density responses are written.
         
fildvscf CHARACTER
Default: ' '
File where the the potential variation is written
(for later use in electron-phonon calculation).
         
epsil LOGICAL
Default: .false.
If .true. in a q=0 calculation for a non metal the
macroscopic dielectric constant of the system is
computed. Do not set epsil to .true. if you have a
metallic system or q/=0: the code will complain and stop.
         
lrpa LOGICAL
Default: .false.
If .true. the dielectric constant is calculated at the
RPA level with DV_xc=0.
         
lnoloc LOGICAL
Default: .false.
If .true. the dielectric constant is calculated without
local fields, i.e. by setting DV_H=0 and DV_xc=0.
         
trans LOGICAL
Default: .true.
If .true. the phonons are computed.
If trans .and. epsil are .true. effective charges are
calculated.
         
lraman LOGICAL
Default: .false.
If .true. calculate non-resonant Raman coefficients
using second-order response as in:
M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003).
         
Optional variables for Raman:

eth_rps REAL
Default: 1.0d-9
 Threshold for calculation of  Pc R |psi>.
            
eth_ns REAL
Default: 1.0e-12
 Threshold for non-scf wavefunction calculation.
            
dek REAL
Default: 1.0e-3
 Delta_xk used for wavefunction derivation wrt k.
            
recover LOGICAL
Default: .false.
 If .true. restart from an interrupted run.
         
low_directory_check LOGICAL
Default: .false.
If .true. search in the phsave directory only the
                 quantities requested in input.
         
only_init LOGICAL
Default: .false.
If .true. only the bands and other
                  initialization quantities are calculated.
                  (used for GRID parallelization)
         
qplot LOGICAL
Default: .false.
 If .true. a list of q points is read from input.
         
q2d LOGICAL
Default: .false.
If .true. three q points and relative weights are
           read from input. The three q points define the rectangle
           q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where
           0< l,m < 1. The weights are integer and those of points two
           and three are the number of points in the two directions.
         
q_in_band_form LOGICAL
Default: .false.
This flag is used only when qplot is .true. and q2d is
          .false.. When .true. each couple of q points q(:,i+1) and
          q(:,i) define the line from q(:,i) to q(:,i+1) and nq
          points are generated along that line. nq is the weigth of
          q(:,i). When .false. only the list of q points given as
          input is calculated. The weights are not used.
         
electron_phonon CHARACTER
Default: ' '
If equal to 'simple' electron-phonon lambda coefficients
are computed for a given q and a grid of k-points specified
by the variables nk1, nk2, nk3, k1, k2, k3.

If equal to 'interpolated' electron-phonon is calculated
by interpolation over the Brillouin Zone as in
M. Wierzbowska, et al. arXiv:cond-mat/0504077

For metals only, requires gaussian smearing.

If trans=.true., the lambdas are calculated in the same
run, using the same k-point grid for phonons and lambdas.
If trans=.false., the lambdas are calculated using
previously saved DeltaVscf in fildvscf, previously saved
dynamical matrix, and the present punch file. This allows
the use of a different (larger) k-point grid.
         
zeu LOGICAL
Default: zeu=epsil
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the dielectric
response. This is the default algorithm. If epsil=.true.
and zeu=.false. only the dielectric tensor is calculated.
         
zue LOGICAL
Default: .false.
If .true. in a q=0 calculation for a non metal the
effective charges are computed from the phonon
density responses. This is an alternative algorithm,
different from the default one (if trans .and. epsil )
The results should be the same within numerical noise.
         
elop LOGICAL
Default: .false.
If .true. calculate electro-optic tensor.
         
fpol LOGICAL
Default: .false.
If .true. calculate dynamic polarizabilities
Requires epsil=.true. ( experimental stage:
see example09 for calculation of methane ).
         
ldisp LOGICAL
Default: .false.
If .true. the run calculates phonons for a grid of
q-points specified by nq1, nq2, nq3 - for direct
calculation of the entire phonon dispersion.
         
nogg LOGICAL
Default: .false.
If .true. disable the "gamma_gamma" trick used to speed
up calculations at q=0 (phonon wavevector) if the sum over
the Brillouin Zone includes k=0 only. The gamma_gamma
trick exploits symmetry and acoustic sum rule to reduce
the number of linear response calculations to the strict
minimum, as it is done in code phcg.x. This option MUST
BE USED if a run with ph.x is to be followed by a run
with d3.x for third-order terms calculation.
         
ldiag LOGICAL
Default: .false.
If .true. forces the diagonalization of the dynamical
matrix also when only a part of the dynamical matrix
has been calculated. It is used together with start_irr
and last_irr. If all modes corresponding to a
given irreducible representation have been calculated,
the phonon frequencies of that representation are
correct. The others are zero or wrong. Use with care.
         
lqdir LOGICAL
Default: .false.
If .true. ph.x creates inside outdir a separate subdirectory
for each q vector. The flag is set to .true. when ldisp=
.true. and fildvscf /= ' ' or when an electron-phonon
calculation is performed. The induced potential is saved
separately for each q inside the subdirectories.
         
search_sym LOGICAL
Default: .true.
Set it to .false. if you want to disable the mode
symmetry analysis.
         
nq1, nq2, nq3 INTEGER
Default: 0,0,0
Parameters of the Monkhorst-Pack grid (no offset) used
when ldisp=.true. Same meaning as for nk1, nk2, nk3
in the input of pw.x.
         
nk1, nk2, nk3, k1, k2, k3 INTEGER
Default: 0,0,0,0,0,0
When these parameters are specified the phonon program
runs a pw non-self consistent calculation with a different
k-point grid thant that used for the charge density.
This occurs even in the Gamma case.
nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid
with offset determined by k1,k2,k3.
         
Specification of irreducible representation

start_irr INTEGER
Default: 1
See: last_irr
Perform calculations only from start_irr to last_irr
irreducible representations.

IMPORTANT:
   * start_irr must be <= 3*nat
   * do not specify "nat_todo" together with
     "start_irr", "last_irr"
            
last_irr INTEGER
Default: 3*nat
See: start_irr
Perform calculations only from start_irr to last_irr
irreducible representations.

IMPORTANT:
   * start_irr must be <= 3*nat
   * do not specify "nat_todo" together with
     "start_irr", "last_irr"
            
nat_todo INTEGER
Default: 0, i.e. displace all atoms
Choose the subset of atoms to be used in the linear response
calculation: "nat_todo" atoms, specified in input (see below)
are displaced. Can be used to estimate modes for a molecule
adsorbed over a surface without performing a full fledged
calculation. Use with care, at your own risk, and be aware
that this is an approximation and may not work.
IMPORTANT:
   * nat_todo <= nat
   * if linear-response is calculated for a given atom, it
     should also be done for all symmetry-equivalent atoms,
     or else you will get incorrect results
            
modenum INTEGER
Default: 0
For single-mode phonon calculation : modenum is the index of the
irreducible representation (irrep) into which the reducible
representation formed by the 3*nat atomic displacements are
decomposed in order to perform the phonon calculation.
Note that a single-mode calculation will not give you the
frequency of a single phonon mode: in general, the selected
"modenum" is not an eigenvector. What you get on output is
a column of the dynamical matrix.
            
q-point specification

start_q INTEGER
Default: 1
See: last_q
Used only when ldisp=.true..
Computes only the q points from start_q to last_q.

IMPORTANT:
   * start_q must be <= nqs (number of q points found)
   * do not specify "nat_todo" together with
     "start_q", "last_q"
            
last_q INTEGER
Default: number of q points
See: start_q
Used only when ldisp=.true..
Computes only the q points from start_q to last_q.

IMPORTANT
   * last_q must be <= nqs (number of q points)
   * do not specify "nat_todo" together with
     "start_q", "last_q"
            
dvscf_star STRUCTURE
Default: disabled
It contains the following components:
dvscf_star%open  (logical, default: .false.)
dvscf_star%dir   (character, default: outdir//"Rotated_DVSCF" or the
                  ESPRESSO_FILDVSCF_DIR environment variable)
dvscf_star%ext   (character, default: "dvscf") the extension to use
                  for the name of the output files, see below
dvscf_star%basis (character, default: "cartesian") the basis on which
                  the rotated dvscf will be saved
dvscf_star%pat   (logical, default: true) save an optional file with the
                 displacement patterns and q vector for each dvscf file

IF dvscf_star%open is .true. use symmetry to compute and store the variation
of the self-consistent potential on every q* in the star of the present q.

The rotated dvscf will then be stored in directory dvscf_star%dir with name
prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates
of the q-point, expressed as fractions in crystalline coordinates
(notice that ph.x reads q-points in cartesian coordinates).
E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4"

The dvscf can be represented on a basis of cartesian 1-atom displacements
(dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point
(dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'.
Each dvscf file comes with a corresponding pattern file with an additional ".pat"
suffix; this file contains information about the basis and the q-point of the dvscf.

Note: rotating dvscf can require a large amount of RAM memory and can be i/o
      intensive; in its current implementation all the operations are done
      on a single processor.
Note2: this feature is currently untested with image parallelisation.
            
drho_star STRUCTURE
Default: disabled
See: dvscf_star
It contains the following components:
drho_star%open  (logical, default: .false.)
drho_star%dir   (character, default: outdir//"Rotated_DRHO" or the
                 ESPRESSO_FILDRHO_DIR environment variable)
drho_star%ext   (character, default: "drho") the extension to use
                 for the name of the output files, see below
drho_star%basis (character, default: "modes") the basis on which
                 the rotated drho will be saved
drho_star%pat   (logical, default: false) save an optional file with the
                 displacement patterns and q vector for each drho file

Like dvscf_star, but for the perturbation of the charge density.
Notice that the defaults are different.
            
IF ldisp != .true. and qplot != .true. :

Line of input

Syntax:

xq(1) xq(2) xq(3)   

Description of items:

xq(1) xq(2) xq(3) REAL
The phonon wavevector, in units of 2pi/a0
(a0 = lattice parameter).
Not used if ldisp=.true. or qplot=.true.
               
ELSEIF qplot == .true. :
Specification q points when qplot=.true.

Card: qPointsSpecs

Syntax:

nqs  
 xq1(1)   xq2(1)   xq3(1)   nq(1) 
 xq1(2)   xq2(2)   xq3(2)   nq(2) 
 . . .
 xq1(nqs)   xq2(nqs)   xq3(nqs)   nq(nqs) 

Description of items:


nqs INTEGER
Number of q points in the list. Used only if qplot=.true.
                     
xq1, xq2, xq3 REAL
q-point coordinates; used only with ldisp=.true. and qplot=.true.
The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter).
The meaning of these q points and their weights nq depend on the
flags q2d and q_in_band_form. (NB: nq is integer)
                        
nq INTEGER
The weight of the q-point; the meaning of nq depends
on the flags q2d and q_in_band_form.
                        
IF nat_todo was specified :

Line of input

Syntax:

atom(1) atom(2) ... atom(nat_todo)   

Description of items:

atom(1) atom(2) ... atom(nat_todo) INTEGER
Contains the list of indices of atoms used in the
calculation if "nat_todo" is specified.
               

ADDITIONAL INFORMATION

NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory
a file for each representation of each q point. This file is called
dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr
is the number of the representation. These files contain the
contribution to the dynamical matrix of the irr representation for the
iq point.

If recover=.true. ph.x does not recalculate the
representations already saved in the tmp_dir/_ph0/{prefix}.phsave
directory.  Moreover ph.x writes on the files patterns.#iq.xml in the
tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it
is using. If recover=.true. ph.x does not recalculate the
displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory.

This mechanism allows:

  1) To recover part of the ph.x calculation even if the recover file
     or files are corrupted. You just remove the _ph0/{prefix}.recover
     files from the tmp_dir directory. You can also remove all the _ph0
     files and keep only the _ph0/{prefix}.phsave directory.

  2) To split a phonon calculation into several jobs for different
     machines (or set of nodes). Each machine calculates a subset of
     the representations and saves its dynmat.#iq.#irr.xml files on
     its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the
     dynmat.#iq.#irr.xml files in one directory and run ph.x to
     collect all the dynamical matrices and diagonalize them.

NB: To split the q points in different machines, use the input
variables start_q and last_q. To split the irreducible
representations, use the input variables start_irr, last_irr. Please
note that different machines will use, in general, different
displacement patterns and it is not possible to recollect partial
dynamical matrices generated with different displacement patterns.  A
calculation split into different machines will run as follows: A
preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets
of displacement patterns and save them on the patterns.#iq.xml files.
These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories
of the machines where you plan to run ph.x. ph.x is run in different
machines with complementary sets of start_q, last_q, start_irr and
last_irr variables.  All the files dynmat.#iq.#irr.xml are
collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to
collect also dynmat.#iq.0.xml).  A final run of ph.x in this
machine collects all the data contained in the files and diagonalizes
the dynamical matrices.  This is done requesting a complete dispersion
calculation without using start_q, last_q, start_irr, or last_irr.
See an example in examples/GRID_example.

On parallel machines the q point and the irreps calculations can be split
automatically using the -nimage flag. See the phonon user guide for further
information.
      
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PHonon/Doc/user_guide.tex0000644000175000017500000005630412341332530013725 0ustar mbamba\documentclass[12pt,a4paper]{article} \def\version{5.1.0} \def\qe{{\sc Quantum ESPRESSO}} \usepackage{html} % BEWARE: don't revert from graphicx for epsfig, because latex2html % doesn't handle epsfig commands !!! \usepackage{graphicx} \textwidth = 17cm \textheight = 24cm \topmargin =-1 cm \oddsidemargin = 0 cm \def\pwx{\texttt{pw.x}} \def\phx{\texttt{ph.x}} \def\configure{\texttt{configure}} \def\PWscf{\texttt{PWscf}} \def\PHonon{\texttt{PHonon}} \def\make{\texttt{make}} \begin{document} \author{} \date{} \def\qeImage{../../Doc/quantum_espresso.pdf} \def\democritosImage{../../Doc/democritos.pdf} %\begin{htmlonly} %\def\qeImage{../../Doc/quantum_espresso.png} %\def\democritosImage{../../Doc/democritos.png} %\end{htmlonly} \title{ \includegraphics[width=5cm]{\qeImage} \hskip 2cm \includegraphics[width=6cm]{\democritosImage}\\ \vskip 1cm % title \Huge User's Guide for the \PHonon\ package \smallskip \Large (version \version) } %\latexonly %\title{ % \epsfig{figure=quantum_espresso.png,width=5cm}\hskip 2cm % \epsfig{figure=democritos.png,width=6cm}\vskip 1cm % % title % \Huge User's Guide for \PHonon\ \smallskip % \Large (version \version) %} %\endlatexonly \maketitle \tableofcontents \section{Introduction} This guide covers the usage of the \PHonon\ package, a part of the \qe\ distribution. Further documentation, beyond what is provided in this guide, can be found in the directory \texttt{PHonon/Doc/}, containing a copy of this guide. This guide assumes that you know the contents of the general User's Guide for \qe\ and of the User's Guide for \PWscf. It also assumes that you have already installed \qe\ (\PHonon\ is not a stand-alone package: it requires \PWscf\ to be compiled and used). If not, please locate the general User's Guide in directory \texttt{Doc/} two levels above the one containing this guide, and the User's Guide for \PWscf\ in \texttt{PW/Doc/}; or consult the web site:\\ \texttt{http://www.quantum-espresso.org}. It is also assumed that you know the physics behind \qe, the methods it implements, and in particular the physics and the methods of \PHonon. % People who want to modify or contribute to \PHonon\ should read % the Developer Manual: \texttt{Doc/developer\_man.pdf}. \PHonon\ has the following directory structure, contained in a subdirectory \texttt{PHonon/} of the main \qe\ tree: \begin{tabular}{ll} \texttt{Doc/} & : contains the user\_guide and input data description \\ \texttt{examples/} & : some running examples \\ \texttt{PH/} & : source files for phonon calculations and analysis\\ \texttt{Gamma/} & : source files for Gamma-only phonon calculation\\ \texttt{D3/} & : source files for third-order derivative calculations \\ \end{tabular}\\ The codes available in the \PHonon\ package can perform the following types of calculations: \begin{itemize} \item phonon frequencies and eigenvectors at a generic wave vector, using Density-Functional Perturbation Theory; \item effective charges and dielectric tensors; \item electron-phonon interaction coefficients for metals; \item interatomic force constants in real space; \item third-order anharmonic phonon lifetimes; \item Infrared and Raman (nonresonant) cross section. \end{itemize} Phonons can be plotted using the \texttt{PlotPhon} package. Calculations of the vibrational free energy in the Quasi-Harmonic approximations can be performed using the \texttt{QHA} package. \section{People} The \PHonon\ package was originally developed by Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi (Univ. Udine), and many others. We quote in particular: \begin{itemize} \item Michele Lazzeri (Univ.Paris VI) for the 2n+1 code and Raman cross section calculation with 2nd-order response; \item Andrea Dal Corso for the implementation of Ultrasoft, PAW, noncolinear, spin-orbit extensions to \PHonon. \end{itemize} The \texttt{PlotPhon} and \texttt{QHA} packages were contribute by the late Prof. Eyvaz Isaev. Other contributors include: Lorenzo Paulatto (Univ. Paris VI) for PAW, 2n+1 code; William Parker (Argonne) for phonon terms in dielectric tensor. We shall greatly appreciate if scientific work done using this code will contain an explicit acknowledgment and the following reference: \begin{quote} P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter {\bf 21}, 395502 (2009), http://arxiv.org/abs/0906.2569 \end{quote} \section{Installation} \PHonon\ is a package tightly bound to \qe. For instruction on how to download and compile \qe, please refer to the general Users' Guide, available in file \texttt{Doc/user\_guide.pdf} under the main \qe\ directory, or in web site \texttt{http://www.quantum-espresso.org}. Once \qe\ is correctly configured, \PHonon\ can be automatically downloaded, unpacked and compiled by just typing \texttt{make ph}, from the main \qe\ directory. \subsection{Compilation} Typing \texttt{make ph} from the root \qe\ directory, or \texttt{make} from the \PHonon\ directory, produces the following codes: \begin{itemize} \item \texttt{PH/ph.x}: Calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by \pwx). \item \texttt{PH/dynmat.x}: applies various kinds of Acoustic Sum Rule (ASR), calculates LO-TO splitting at ${\bf q} = 0$ in insulators, IR and Raman cross sections (if the coefficients have been properly calculated), from the dynamical matrix produced by \phx \item \texttt{PH/q2r.x}: calculates Interatomic Force Constants (IFC) in real space from dynamical matrices produced by \phx\ on a regular {\bf q}-grid \item \texttt{PH/matdyn.x}: produces phonon frequencies at a generic wave vector using the IFC file calculated by \texttt{q2r.x}; may also calculate phonon DOS, the electron-phonon coefficient $\lambda$, the function $\alpha^2F(\omega)$ \item \texttt{PH/lambda.x}: also calculates $\lambda$ and $\alpha^2F(\omega)$, plus $T_c$ for superconductivity using the McMillan formula \item \texttt{PH/fqha.x}: a simple code to calculate vibrational entropy with the quasi-harmonic approximation \item \texttt{D3/d3.x}: calculates anharmonic phonon lifetimes (third-order derivatives of the energy), using data produced by \pwx\ and \phx\ (USPP and PAW not supported). \item \texttt{Gamma/phcg.x}: a version of \phx\ that calculates phonons at ${\bf q} = 0$ using conjugate-gradient minimization of the density functional expanded to second-order. Only the $\Gamma$ (${\bf k} = 0$) point is used for Brillouin zone integration. It is faster and takes less memory than \phx, but does not support USPP and PAW. \end{itemize} Links to the main \qe\ \texttt{bin/} directory are automatically generated. \section{Using \PHonon} Phonon calculation is presently a two-step process. First, you have to find the ground-state atomic and electronic configuration; Second, you can calculate phonons using Density-Functional Perturbation Theory. Further processing to calculate Interatomic Force Constants, to add macroscopic electric field and impose Acoustic Sum Rules at ${\bf q}=0$ may be needed. In the following, we will indicate by ${\bf q}$ the phonon wavevectors, while ${\bf k}$ will indicate Bloch vectors used for summing over the Brillouin Zone. The main code \phx\ can be used whenever \PWscf\ can be used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals. USPP and PAW are not implemented for higher-order response calculations. See the header of file \texttt{PHonon/PH/phonon.f90} for a complete and updated list of what \PHonon\ can and cannot do. Since version 4.0 it is possible to safely stop execution of \phx\ code using the same mechanism of the \pwx\ code, i.e. by creating a file \texttt{prefix.EXIT} in the working directory. Execution can be resumed by setting \texttt{recover=.true.} in the subsequent input data. Moreover the execution can be (cleanly) stopped after a given time is elapsed, using variable \texttt{max\_seconds}. See \texttt{example/Recover\_example/}. \subsection{Single-{\bf q} calculation} The phonon code \phx\ calculates normal modes at a given {\bf q}-vector, starting from data files produced by \pwx\ with a simple SCF calculation. NOTE: the alternative procedure in which a band-structure calculation with \texttt{calculation='phonon'} was performed as an intermediate step is no longer implemented since version 4.1. It is also no longer needed to specify \texttt{lnscf=.true.} for ${\bf q}\ne 0$. The output data files appear in the directory specified by the variable {\tt outdir}, with names specified by the variable {\tt prefix}. After the output file(s) has been produced (do not remove any of the files, unless you know which are used and which are not), you can run \phx. The first input line of \phx\ is a job identifier. At the second line the namelist {\tt \&INPUTPH} starts. The meaning of the variables in the namelist (most of them having a default value) is described in file \texttt{Doc/INPUT\_PH.*}. Variables \texttt{outdir} and \texttt{prefix} must be the same as in the input data of \pwx. Presently you can specify \texttt{amass(i)} (a real variable) the atomic mass of atomic type $i$ or you can use the default one deduced from the periodic table on the basis of the element name. If {\tt amass(i)} is not given as input of \phx, the one given as input in \pwx\ is used. When this is {\tt 0} the default one is used. After the namelist you must specify the {\bf q}-vector of the phonon mode, in Cartesian coordinates and in units of $2\pi/a$. Notice that the dynamical matrix calculated by \phx\ at ${\bf q}=0$ does not contain the non-analytic term occurring in polar materials, i.e. there is no LO-TO splitting in insulators. Moreover no Acoustic Sum Rule (ASR) is applied. In order to have the complete dynamical matrix at ${\bf q}=0$ including the non-analytic terms, you need to calculate effective charges by specifying option \texttt{epsil=.true.} to \phx. This is however not possible (because not physical!) for metals (i.e. any system subject to a broadening). At ${\bf q}=0$, use program \texttt{dynmat.x} to calculate the correct LO-TO splitting, IR cross sections, and to impose various forms of ASR. If \phx\ was instructed to calculate Raman coefficients, \texttt{dynmat.x} will also calculate Raman cross sections for a typical experimental setup. Input documentation in the header of \texttt{PHonon/PH/dynmat.f90}. See Example 01 for a simple phonon calculations in Si, Example 06 for fully-relativistic calculations (LDA) on Pt, Example 07 for fully-relativistic GGA calculations. \subsection{Calculation of interatomic force constants in real space} First, dynamical matrices are calculated and saved for a suitable uniform grid of {\bf q}-vectors (only those in the Irreducible Brillouin Zone of the crystal are needed). Although this can be done one {\bf q}-vector at the time, a simpler procedure is to specify variable \texttt{ldisp=.true.} and to set variables \texttt{nq1}, \texttt{nq2}, \texttt{nq3} to some suitable Monkhorst-Pack grid, that will be automatically generated, centered at ${\bf q}=0$. Second, code \texttt{q2r.x} reads the dynamical matrices produced in the preceding step and Fourier-transform them, writing a file of Interatomic Force Constants in real space, up to a distance that depends on the size of the grid of {\bf q}-vectors. Input documentation in the header of \texttt{PHonon/PH/q2r.f90}. Program \texttt{matdyn.x} may be used to produce phonon modes and frequencies at any {\bf q} using the Interatomic Force Constants file as input. Input documentation in the header of \texttt{PHonon/PH/matdyn.f90}. See Example 02 for a complete calculation of phonon dispersions in AlAs. \subsection{Calculation of electron-phonon interaction coefficients} Since v.5.0, there are two ways of calculating electron-phonon coefficients, distinguished according to the value of variable \texttt{electron\_phonon}. The following holds for the case \texttt{electron\_phonon=} {\tt'interpolated'} (see also Example 03). The calculation of electron-phonon coefficients in metals is made difficult by the slow convergence of the sum at the Fermi energy. It is convenient to use a coarse {\bf k}-point grid to calculate phonons on a suitable wavevector grid; a dense {\bf k}-point grid to calculate the sum at the Fermi energy. The calculation proceeds in this way: \begin{enumerate} \item a scf calculation for the dense ${\bf k}$-point grid (or a scf calculation followed by a non-scf one on the dense ${\bf k}$-point grid); specify option \texttt{la2f=.true.} to \pwx\ in order to save a file with the eigenvalues on the dense {\bf k}-point grid. The latter MUST contain all ${\bf k}$ and ${\bf k}+{\bf q}$ grid points used in the subsequent electron-phonon calculation. All grids MUST be unshifted, i.e. include ${\bf k}=0$. \item a normal scf + phonon dispersion calculation on the coarse {\bf k}-point grid, specifying option \texttt{electron\_phonon='interpolated'}, and the file name where the self-consistent first-order variation of the potential is to be stored: variable \texttt{fildvscf}). The electron-phonon coefficients are calculated using several values of Gaussian broadening (see \texttt{PHonon/PH/elphon.f90}) because this quickly shows whether results are converged or not with respect to the {\bf k}-point grid and Gaussian broadening. \item Finally, you can use \texttt{matdyn.x} and \texttt{lambda.x} (input documentation in the header of \texttt{PHonon/PH/lambda.f90}) to get the $\alpha^2F(\omega)$ function, the electron-phonon coefficient $\lambda$, and an estimate of the critical temperature $T_c$. \end{enumerate} See the appendix for the relevant formulae. {\bf Important notice}: the $q\rightarrow 0$ limit of the contribution to the electron-phonon coefficient diverges for optical modes! please be very careful, consult the relevant literature. . \section{Parallelism} \label{Sec:para} We refer to the corresponding section of the \PWscf\ guide for an explanation of how parallelism works. \phx\ may take advantage of MPI parallelization on images, plane waves (PW) and on {\bf k}-points (``pools''). Currently all other MPI and explicit OpenMP parallelizations have very limited to nonexistent implementation. \texttt{phcg.x} implements only PW parallelization. All other codes may be launched in parallel, but will execute on a single processor. In ``image'' parallelization, processors can be divided into different ``images", corresponding to one (or more than one) ``irrep'' or {\bf q} vectors. Images are loosely coupled: processors communicate between different images only once in a while, so image parallelization is suitable for cheap communication hardware (e.g. Gigabit Ethernet). Image parallelization is activated by specifying the option \texttt{-nimage N} to \phx. Inside an image, PW and {\bf k}-point parallelization can be performed: for instance, \begin{verbatim} mpirun -np 64 ph.x -ni 8 -nk 2 ... \end{verbatim} will run $8$ images on $8$ processors each, subdivided into $2$ pools of $4$ processors for {\bf k}-point parallelization. In order to run the \phx\ code with these flags the \pwx\ run has to be run with: \begin{verbatim} mpirun -np 8 pw.x -nk 2 ... \end{verbatim} without any {\tt -nimage} flag. After the phonon calculation with images the dynmical matrices of {\bf q}-vectors calculated in different images are not present in the working directory. To obtain them you need to run \phx\ again with: \begin{verbatim} mpirun -np 8 ph.x -nk 2 ... \end{verbatim} and the {\tt recover=.true.} flag. This scheme is quite automatic and does not require any additional work by the user, but it wastes some CPU time because all images stops when the image that requires the largest amount of time finishes the calculation. Load balancing between images is still at an experimental stage. You can look into the routine {\tt image\_q\_irr} inside {\tt PHonon/PH/check\_initial\_status} to see the present algorithm for work distribution and modify it if you think that you can improve the load balancing. A different paradigm is the usage of the GRID concept, instead of MPI, to achieve parallelization over irreps and {\bf q} vectors. Complete phonon dispersion calculation can be quite long and expensive, but it can be split into a number of semi-independent calculations, using options \texttt{start\_q}, \texttt{last\_q}, \texttt{start\_irr}, \texttt{last\_irr}. An example on how to distribute the calculations and collect the results can be found in \texttt{examples/GRID\_example}. Reference:\\ {\it Calculation of Phonon Dispersions on the GRID using Quantum ESPRESSO}, R. di Meo, A. Dal Corso, P. Giannozzi, and S. Cozzini, in {\it Chemistry and Material Science Applications on Grid Infrastructures}, editors: S. Cozzini, A. Lagan\`a, ICTP Lecture Notes Series, Vol. 24, pp.165-183 (2009). \section{Troubleshooting} \paragraph{ph.x stops with {\em error reading file}} The data file produced by \pwx\ is bad or incomplete or produced by an incompatible version of the code. In parallel execution: if you did not set \texttt{wf\_collect=.true.}, the number of processors and pools for the phonon run should be the same as for the self-consistent run; all files must be visible to all processors. \paragraph{ph.x mumbles something like {\em cannot recover} or {\em error reading recover file}} You have a bad restart file from a preceding failed execution. Remove all files \texttt{recover*} in \texttt{outdir}. \paragraph{ph.x says {\em occupation numbers probably wrong} and continues} You have a metallic or spin-polarized system but occupations are not set to \texttt{`smearing'}. \paragraph{ph.x does not yield acoustic modes with zero frequency at ${\bf q}=0$} This may not be an error: the Acoustic Sum Rule (ASR) is never exactly verified, because the system is never exactly translationally invariant as it should be. The calculated frequency of the acoustic mode is typically less than 10 cm$^{-1}$, but in some cases it may be much higher, up to 100 cm$^{-1}$. The ultimate test is to diagonalize the dynamical matrix with program \texttt{dynmat.x}, imposing the ASR. If you obtain an acoustic mode with a much smaller $\omega$ (let us say $< 1 \mbox{cm}^{-1}$ ) with all other modes virtually unchanged, you can trust your results. ``The problem is [...] in the fact that the XC energy is computed in real space on a discrete grid and hence the total energy is invariant (...) only for translation in the FFT grid. Increasing the charge density cutoff increases the grid density thus making the integral more exact thus reducing the problem, unfortunately rather slowly...This problem is usually more severe for GGA than with LDA because the GGA functionals have functional forms that vary more strongly with the position; particularly so for isolated molecules or system with significant portions of ``vacuum'' because in the exponential tail of the charge density a) the finite cutoff (hence there is an effect due to cutoff) induces oscillations in rho and b) the reduced gradient is diverging.''(info by Stefano de Gironcoli, June 2008) \paragraph{ph.x yields really lousy phonons, with bad or ``negative'' frequencies or wrong symmetries or gross ASR violations} Possible reasons: \begin{itemize} \item if this happens only for acoustic modes at ${\bf q}=0$ that should have $\omega=0$: Acoustic Sum Rule violation, see the item before this one. \item wrong data file read. \item wrong atomic masses given in input will yield wrong frequencies (but the content of file fildyn should be valid, since the force constants, not the dynamical matrix, are written to file). \item convergence threshold for either SCF (\texttt{conv\_thr}) or phonon calculation (\texttt{tr2\_ph}) too large: try to reduce them. \item maybe your system does have negative or strange phonon frequencies, with the approximations you used. A negative frequency signals a mechanical instability of the chosen structure. Check that the structure is reasonable, and check the following parameters: \begin{itemize} \item The cutoff for wavefunctions, \texttt{ecutwfc} \item For USPP and PAW: the cutoff for the charge density, \texttt{ecutrho} \item The {\bf k}-point grid, especially for metallic systems. \end{itemize} \end{itemize} Note that ``negative'' frequencies are actually imaginary: the negative sign flags eigenvalues of the dynamical matrix for which $\omega^2 < 0$. \paragraph{{\em Wrong degeneracy} error in star\_q} Verify the {\bf q}-vector for which you are calculating phonons. In order to check whether a symmetry operation belongs to the small group of ${\bf q}$, the code compares ${\bf q}$ and the rotated ${\bf q}$, with an acceptance tolerance of $10^{-5}$ (set in routine \texttt{PW/eqvect.f90}). You may run into trouble if your {\bf q}-vector differs from a high-symmetry point by an amount in that order of magnitude. \appendix \section{Appendix: Electron-phonon coefficients} \def\r{{\bf r}} \def\d{{\bf d}} \def\k{{\bf k}} \def\q{{\bf q}} \def\G{{\bf G}} \def\R{{\bf R}} \noindent The electron-phonon coefficients $g$ are defined as \begin{equation} g_{\q\nu}(\k,i,j) =\left({\hbar\over 2M\omega_{\q\nu}}\right)^{1/2} \langle\psi_{i,\k}| {dV_{SCF}\over d {\hat u}_{\q\nu} }\cdot \hat \epsilon_{\q\nu}|\psi_{j,\k+\q}\rangle. \end{equation} The phonon linewidth $\gamma_{\q\nu}$ is defined by \begin{equation} \gamma_{\q\nu} = 2\pi\omega_{\q\nu} \sum_{ij} \int {d^3k\over \Omega_{BZ}} |g_{\q\nu}(\k,i,j)|^2 \delta(e_{\q,i} - e_F) \delta(e_{\k+\q,j} - e_F), \end{equation} while the electron-phonon coupling constant $\lambda_{\q\nu}$ for mode $\nu$ at wavevector $\q$ is defined as \begin{equation} \lambda_{\q\nu} ={\gamma_{\q\nu} \over \pi\hbar N(e_F)\omega^2_{\q\nu}} \end{equation} where $N(e_F)$ is the DOS at the Fermi level. The spectral function is defined as \begin{equation} \alpha^2F(\omega) = {1\over 2\pi N(e_F)}\sum_{\q\nu} \delta(\omega-\omega_{\q\nu}) {\gamma_{\q\nu}\over\hbar\omega_{\q\nu}}. \end{equation} The electron-phonon mass enhancement parameter $\lambda$ can also be defined as the first reciprocal momentum of the spectral function: \begin{equation} \lambda = \sum_{\q\nu} \lambda_{\q\nu} = 2 \int {\alpha^2F(\omega) \over \omega} d\omega. \end{equation} Note that a factor $M^{-1/2}$ is hidden in the definition of normal modes as used in the code. McMillan: \begin{equation} T_c = {\Theta_D \over 1.45} \mbox{exp} \left [ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}\right ] \end{equation} or (better?) \begin{equation} T_c = {\omega_{log}\over 1.2} \mbox{exp} \left [ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}\right ] \end{equation} where \begin{equation} \omega_{log} = \mbox{exp} \left [ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega \right ] \end{equation} \end{document} PHonon/Doc/INPUT_PH.txt0000644000175000017500000010335312341332666013106 0ustar mbamba*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: ph.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ Input data format: { } = optional, [ ] = it depends, # = comment Structure of the input data: =============================================================================== title_line &INPUTPH ... / [ xq(1) xq(2) xq(3) ] # if ldisp != .true. and qplot != .true. [ nqs # if qplot == .true. xq(1,i) xq(2,i) xq(3,1) nq(1) ... xq(1,nqs) xq(2,nqs) xq(3,nqs) nq(nqs) ] [ atom(1) atom(2) ... atom(nat_todo) ] # if "nat_todo" was specified ======================================================================== Line of input: title_line DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: title_line Type: CHARACTER Description: Title of the job, i.e., a line that is reprinted on output. +-------------------------------------------------------------------- ===End of line-of-input================================================= ======================================================================== NAMELIST: &INPUTPH +-------------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: REAL Default: 0.0 Description: Atomic mass [amu] of each atomic type. If not specified, masses are read from data file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Description: Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Default: 'pwscf' Description: Prepended to input/output filenames; must be the same used in the calculation of unperturbed system. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: niter_ph Type: INTEGER Default: maxter=100 Description: Maximum number of iterations in a scf step. If you want more than 100, edit variable "maxter" in PH/phcom.f90 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: tr2_ph Type: REAL Default: 1e-12 Description: Threshold for self-consistency. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: alpha_mix(niter) Type: REAL Default: alpha_mix(1)=0.7 Description: Mixing factor (for each iteration) for updating the scf potential: vnew(in) = alpha_mix*vold(out) + (1-alpha_mix)*vold(in) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nmix_ph Type: INTEGER Default: 4 Description: Number of iterations used in potential mixing. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iverbosity Type: INTEGER Default: 0 Description: 0 = short output 1 = verbose output +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: reduce_io Type: LOGICAL Default: .false. Description: Reduce I/O to the strict minimum. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: max_seconds Type: REAL Default: 1.d7 Description: Maximum allowed run time before the job stops smoothly. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildyn Type: CHARACTER Default: 'matdyn' Description: File where the dynamical matrix is written. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildrho Type: CHARACTER Default: ' ' Description: File where the charge density responses are written. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildvscf Type: CHARACTER Default: ' ' Description: File where the the potential variation is written (for later use in electron-phonon calculation). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: epsil Type: LOGICAL Default: .false. Description: If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lrpa Type: LOGICAL Default: .false. Description: If .true. the dielectric constant is calculated at the RPA level with DV_xc=0. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lnoloc Type: LOGICAL Default: .false. Description: If .true. the dielectric constant is calculated without local fields, i.e. by setting DV_H=0 and DV_xc=0. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: trans Type: LOGICAL Default: .true. Description: If .true. the phonons are computed. If trans .and. epsil are .true. effective charges are calculated. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lraman Type: LOGICAL Default: .false. Description: If .true. calculate non-resonant Raman coefficients using second-order response as in: M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003). +-------------------------------------------------------------------- ///--- OPTIONAL VARIABLES FOR RAMAN: +-------------------------------------------------------------------- Variable: eth_rps Type: REAL Default: 1.0d-9 Description: Threshold for calculation of Pc R |psi>. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: eth_ns Type: REAL Default: 1.0e-12 Description: Threshold for non-scf wavefunction calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dek Type: REAL Default: 1.0e-3 Description: Delta_xk used for wavefunction derivation wrt k. +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: recover Type: LOGICAL Default: .false. Description: If .true. restart from an interrupted run. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: low_directory_check Type: LOGICAL Default: .false. Description: If .true. search in the phsave directory only the quantities requested in input. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: only_init Type: LOGICAL Default: .false. Description: If .true. only the bands and other initialization quantities are calculated. (used for GRID parallelization) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: qplot Type: LOGICAL Default: .false. Description: If .true. a list of q points is read from input. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: q2d Type: LOGICAL Default: .false. Description: If .true. three q points and relative weights are read from input. The three q points define the rectangle q(:,1) + l (q(:,2)-q(:,1)) + m (q(:,3)-q(:,1)) where 0< l,m < 1. The weights are integer and those of points two and three are the number of points in the two directions. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: q_in_band_form Type: LOGICAL Default: .false. Description: This flag is used only when qplot is .true. and q2d is .false.. When .true. each couple of q points q(:,i+1) and q(:,i) define the line from q(:,i) to q(:,i+1) and nq points are generated along that line. nq is the weigth of q(:,i). When .false. only the list of q points given as input is calculated. The weights are not used. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: electron_phonon Type: CHARACTER Default: ' ' Description: If equal to 'simple' electron-phonon lambda coefficients are computed for a given q and a grid of k-points specified by the variables nk1, nk2, nk3, k1, k2, k3. If equal to 'interpolated' electron-phonon is calculated by interpolation over the Brillouin Zone as in M. Wierzbowska, et al. arXiv:cond-mat/0504077 For metals only, requires gaussian smearing. If trans=.true., the lambdas are calculated in the same run, using the same k-point grid for phonons and lambdas. If trans=.false., the lambdas are calculated using previously saved DeltaVscf in fildvscf, previously saved dynamical matrix, and the present punch file. This allows the use of a different (larger) k-point grid. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: zeu Type: LOGICAL Default: zeu=epsil Description: If .true. in a q=0 calculation for a non metal the effective charges are computed from the dielectric response. This is the default algorithm. If epsil=.true. and zeu=.false. only the dielectric tensor is calculated. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: zue Type: LOGICAL Default: .false. Description: If .true. in a q=0 calculation for a non metal the effective charges are computed from the phonon density responses. This is an alternative algorithm, different from the default one (if trans .and. epsil ) The results should be the same within numerical noise. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: elop Type: LOGICAL Default: .false. Description: If .true. calculate electro-optic tensor. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fpol Type: LOGICAL Default: .false. Description: If .true. calculate dynamic polarizabilities Requires epsil=.true. ( experimental stage: see example09 for calculation of methane ). +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ldisp Type: LOGICAL Default: .false. Description: If .true. the run calculates phonons for a grid of q-points specified by nq1, nq2, nq3 - for direct calculation of the entire phonon dispersion. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nogg Type: LOGICAL Default: .false. Description: If .true. disable the "gamma_gamma" trick used to speed up calculations at q=0 (phonon wavevector) if the sum over the Brillouin Zone includes k=0 only. The gamma_gamma trick exploits symmetry and acoustic sum rule to reduce the number of linear response calculations to the strict minimum, as it is done in code phcg.x. This option MUST BE USED if a run with ph.x is to be followed by a run with d3.x for third-order terms calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ldiag Type: LOGICAL Default: .false. Description: If .true. forces the diagonalization of the dynamical matrix also when only a part of the dynamical matrix has been calculated. It is used together with start_irr and last_irr. If all modes corresponding to a given irreducible representation have been calculated, the phonon frequencies of that representation are correct. The others are zero or wrong. Use with care. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: lqdir Type: LOGICAL Default: .false. Description: If .true. ph.x creates inside outdir a separate subdirectory for each q vector. The flag is set to .true. when ldisp= .true. and fildvscf /= ' ' or when an electron-phonon calculation is performed. The induced potential is saved separately for each q inside the subdirectories. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: search_sym Type: LOGICAL Default: .true. Description: Set it to .false. if you want to disable the mode symmetry analysis. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nq1, nq2, nq3 Type: INTEGER Default: 0,0,0 Description: Parameters of the Monkhorst-Pack grid (no offset) used when ldisp=.true. Same meaning as for nk1, nk2, nk3 in the input of pw.x. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: nk1, nk2, nk3, k1, k2, k3 Type: INTEGER Default: 0,0,0,0,0,0 Description: When these parameters are specified the phonon program runs a pw non-self consistent calculation with a different k-point grid thant that used for the charge density. This occurs even in the Gamma case. nk1,nk2,nk3 are the parameters of the Monkhorst-Pack grid with offset determined by k1,k2,k3. +-------------------------------------------------------------------- ///--- SPECIFICATION OF IRREDUCIBLE REPRESENTATION +-------------------------------------------------------------------- Variable: start_irr Type: INTEGER Default: 1 See: last_irr Description: Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_irr Type: INTEGER Default: 3*nat See: start_irr Description: Perform calculations only from start_irr to last_irr irreducible representations. IMPORTANT: * start_irr must be <= 3*nat * do not specify "nat_todo" together with "start_irr", "last_irr" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nat_todo Type: INTEGER Default: 0, i.e. displace all atoms Description: Choose the subset of atoms to be used in the linear response calculation: "nat_todo" atoms, specified in input (see below) are displaced. Can be used to estimate modes for a molecule adsorbed over a surface without performing a full fledged calculation. Use with care, at your own risk, and be aware that this is an approximation and may not work. IMPORTANT: * nat_todo <= nat * if linear-response is calculated for a given atom, it should also be done for all symmetry-equivalent atoms, or else you will get incorrect results +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: modenum Type: INTEGER Default: 0 Description: For single-mode phonon calculation : modenum is the index of the irreducible representation (irrep) into which the reducible representation formed by the 3*nat atomic displacements are decomposed in order to perform the phonon calculation. Note that a single-mode calculation will not give you the frequency of a single phonon mode: in general, the selected "modenum" is not an eigenvector. What you get on output is a column of the dynamical matrix. +-------------------------------------------------------------------- \\\--- ///--- Q-POINT SPECIFICATION +-------------------------------------------------------------------- Variable: start_q Type: INTEGER Default: 1 See: last_q Description: Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT: * start_q must be <= nqs (number of q points found) * do not specify "nat_todo" together with "start_q", "last_q" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: last_q Type: INTEGER Default: number of q points See: start_q Description: Used only when ldisp=.true.. Computes only the q points from start_q to last_q. IMPORTANT * last_q must be <= nqs (number of q points) * do not specify "nat_todo" together with "start_q", "last_q" +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: dvscf_star Type: STRUCTURE Default: disabled Description: It contains the following components: dvscf_star%open (logical, default: .false.) dvscf_star%dir (character, default: outdir//"Rotated_DVSCF" or the ESPRESSO_FILDVSCF_DIR environment variable) dvscf_star%ext (character, default: "dvscf") the extension to use for the name of the output files, see below dvscf_star%basis (character, default: "cartesian") the basis on which the rotated dvscf will be saved dvscf_star%pat (logical, default: true) save an optional file with the displacement patterns and q vector for each dvscf file IF dvscf_star%open is .true. use symmetry to compute and store the variation of the self-consistent potential on every q* in the star of the present q. The rotated dvscf will then be stored in directory dvscf_star%dir with name prefix.dvscf_star%ext.q_name//"1". Where q_name is derived from the coordinates of the q-point, expressed as fractions in crystalline coordinates (notice that ph.x reads q-points in cartesian coordinates). E.g. q_cryst= (0, 0.5, -0.25) -> q_name = "0_1o2_-1o4" The dvscf can be represented on a basis of cartesian 1-atom displacements (dvscf_star%basis='cartesian') or on the basis of the modes at the rotated q-point (dvscf_star%basis='modes'). Notice that the el-ph wannier code requires 'cartesian'. Each dvscf file comes with a corresponding pattern file with an additional ".pat" suffix; this file contains information about the basis and the q-point of the dvscf. Note: rotating dvscf can require a large amount of RAM memory and can be i/o intensive; in its current implementation all the operations are done on a single processor. Note2: this feature is currently untested with image parallelisation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: drho_star Type: STRUCTURE See: dvscf_star Default: disabled Description: It contains the following components: drho_star%open (logical, default: .false.) drho_star%dir (character, default: outdir//"Rotated_DRHO" or the ESPRESSO_FILDRHO_DIR environment variable) drho_star%ext (character, default: "drho") the extension to use for the name of the output files, see below drho_star%basis (character, default: "modes") the basis on which the rotated drho will be saved drho_star%pat (logical, default: false) save an optional file with the displacement patterns and q vector for each drho file Like dvscf_star, but for the perturbation of the charge density. Notice that the defaults are different. +-------------------------------------------------------------------- \\\--- ===END OF NAMELIST====================================================== ________________________________________________________________________ * IF ldisp != .true. and qplot != .true. : ======================================================================== Line of input: xq(1) xq(2) xq(3) DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variables: xq(1) xq(2) xq(3) Type: REAL Description: The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). Not used if ldisp=.true. or qplot=.true. +-------------------------------------------------------------------- ===End of line-of-input================================================= * ELSE IF qplot == .true. : SPECIFICATION Q POINTS WHEN QPLOT=.TRUE. ======================================================================== CARD: ///////////////////////////////////////// // Syntax: // ///////////////////////////////////////// nqs xq1(1) xq2(1) xq3(1) nq(1) xq1(2) xq2(2) xq3(2) nq(2) . . . xq1(nqs) xq2(nqs) xq3(nqs) nq(nqs) ///////////////////////////////////////// DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variable: nqs Type: INTEGER Description: Number of q points in the list. Used only if qplot=.true. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variables: xq1, xq2, xq3 Type: REAL Description: q-point coordinates; used only with ldisp=.true. and qplot=.true. The phonon wavevector, in units of 2pi/a0 (a0 = lattice parameter). The meaning of these q points and their weights nq depend on the flags q2d and q_in_band_form. (NB: nq is integer) +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: nq Type: INTEGER Description: The weight of the q-point; the meaning of nq depends on the flags q2d and q_in_band_form. +-------------------------------------------------------------------- ===END OF CARD========================================================== ENDIF ________________________________________________________________________ ________________________________________________________________________ * IF nat_todo was specified : ======================================================================== Line of input: atom(1) atom(2) ... atom(nat_todo) DESCRIPTION OF ITEMS: +-------------------------------------------------------------------- Variables: atom(1) atom(2) ... atom(nat_todo) Type: INTEGER Description: Contains the list of indices of atoms used in the calculation if "nat_todo" is specified. +-------------------------------------------------------------------- ===End of line-of-input================================================= ENDIF ________________________________________________________________________ :::: ADDITIONAL INFORMATION NB: The program ph.x writes on the tmp_dir/_ph0/{prefix}.phsave directory a file for each representation of each q point. This file is called dynmat.#iq.#irr.xml where #iq is the number of the q point and #irr is the number of the representation. These files contain the contribution to the dynamical matrix of the irr representation for the iq point. If recover=.true. ph.x does not recalculate the representations already saved in the tmp_dir/_ph0/{prefix}.phsave directory. Moreover ph.x writes on the files patterns.#iq.xml in the tmp_dir/_ph0/{prefix}.phsave directory the displacement patterns that it is using. If recover=.true. ph.x does not recalculate the displacement patterns found in the tmp_dir/_ph0/{prefix}.phsave directory. This mechanism allows: 1) To recover part of the ph.x calculation even if the recover file or files are corrupted. You just remove the _ph0/{prefix}.recover files from the tmp_dir directory. You can also remove all the _ph0 files and keep only the _ph0/{prefix}.phsave directory. 2) To split a phonon calculation into several jobs for different machines (or set of nodes). Each machine calculates a subset of the representations and saves its dynmat.#iq.#irr.xml files on its tmp_dir/_ph0/{prefix}.phsave directory. Then you collect all the dynmat.#iq.#irr.xml files in one directory and run ph.x to collect all the dynamical matrices and diagonalize them. NB: To split the q points in different machines, use the input variables start_q and last_q. To split the irreducible representations, use the input variables start_irr, last_irr. Please note that different machines will use, in general, different displacement patterns and it is not possible to recollect partial dynamical matrices generated with different displacement patterns. A calculation split into different machines will run as follows: A preparatory run of ph.x with start_irr=0, last_irr=0 produces the sets of displacement patterns and save them on the patterns.#iq.xml files. These files are copied in all the tmp_dir/_ph0/{prefix}.phsave directories of the machines where you plan to run ph.x. ph.x is run in different machines with complementary sets of start_q, last_q, start_irr and last_irr variables. All the files dynmat.#iq.#irr.xml are collected on a single tmp_dir/_ph0/{prefix}.phsave directory (remember to collect also dynmat.#iq.0.xml). A final run of ph.x in this machine collects all the data contained in the files and diagonalizes the dynamical matrices. This is done requesting a complete dispersion calculation without using start_q, last_q, start_irr, or last_irr. See an example in examples/GRID_example. On parallel machines the q point and the irreps calculations can be split automatically using the -nimage flag. See the phonon user guide for further information. PHonon/Doc/developer_man/0000755000175000017500000000000012341332665013671 5ustar mbambaPHonon/Doc/developer_man/img7.png0000644000175000017500000000032412341332661015235 0ustar mbambaPNG  IHDR '7'PLTEMJK# b``mkkXUVC@@wuvtRNS@f[IDATc`8U .0%J P #M/6b^ء\Xi0Q R S a lIENDB`PHonon/Doc/developer_man/node13.html0000644000175000017500000000554512341332665015661 0ustar mbamba About this document ... next up previous contents
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About this document ...

Image quantum_espresso Image democritos
Developers' Manual for the PHonon package

(version 5.1.0)

This document was generated using the LaTeX2HTML translator Version 2008 (1.71)

Copyright © 1993, 1994, 1995, 1996, Nikos Drakos, Computer Based Learning Unit, University of Leeds.
Copyright © 1997, 1998, 1999, Ross Moore, Mathematics Department, Macquarie University, Sydney.

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The translation was initiated by paolo giannozzi on 2014-05-28


paolo giannozzi 2014-05-28
PHonon/Doc/developer_man/img2.png0000644000175000017500000000032712341332664015236 0ustar mbambaPNG  IHDR #d*PLTEMJK# b``mkk856C@@wuvTOtRNS@f[IDATc`f b!dFAp8 bcH8`vwgH9 pY3< `ۘr/3 +E g;rxc>IENDB`PHonon/Doc/developer_man/node3.html0000644000175000017500000000460712341332665015576 0ustar mbamba 1.1 Who should read (and who should write) this guide next up previous contents
Next: 1.2 Who may read Up: 1 Introduction Previous: 1 Introduction   Contents

1.1 Who should read (and who should write) this guide

The intended audience of this guide is everybody who wants to:

  • know how the PHonon package works, including its internals;
  • modify/customize/add/extend/improve/clean up the PHonon package;
  • know how to read data produced by the PHonon package.
The same category of people should also write this guide, of course.



paolo giannozzi 2014-05-28
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1 Introduction



Subsections

paolo giannozzi 2014-05-28
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5 Files produced by ph.x

The output files of the pw.x code are not modified by the ph.x code. Each image of ph.x creates a new directory called outdir/_ph# where it writes its files. # is an integer equal to 0 in a calculation with one image or to the image number when the -nimage flag is used. There are two sets of files written by ph.x in the outdir/_ph# directories: unformatted files containing internal arrays, and .xml files containing partial results or tensors. The former are in outdir/_ph# if the input flag lqdir=.false., or in separate subdirectories outdir/_ph#/prefix.q_#iq, where #iq is the number of the q point. Note that if lqdir=.false. (default is lqdir=elph) the disk occupation is reduced but the files of each q point are rewritten by the following q so it is not possible to run an electron-phonon calculation with trans=.false. and ldisp=.true. after generating the induced potentials for a mesh of q points. The .xml files calculated by each image are in the outdir/_ph#/prefix.phsave directory for all q-vectors and irreps calculated by that images. Before closing the image calculation the content of all the outdir/_ph#/prefix.phsave directories are copied into outdir/_ph0/prefix.phsave directory, so it is possible to recover the calculation without using images. The ph.x code reads the output of pw.x from the outdir directory. The wavefunctions are in outdir/prefix.wfc files while information on the structure of the solid and on the pw.x run are in the outdir/prefix.save directory. The wavefunctions are also in this directory if pw.x was run with the wf_collect=.true. flag. These files are not modified by ph.x. At a finite q vector, ph.x runs its own instance of pw.x to compute the bands and saves the results into the outdir/_ph#/prefix.q_#iq directory (lqdir=.true.) or in outdir/_ph#. The charge density is copied inside these directories before calculating the bands. The output of pw.x is in files called outdir/_ph#/prefix.q_#iq/prefix.wfc and in the directory outdir/_ph#/prefix.q_#iq/prefix.save (lqdir=.true.), or in outdir/_ph#/prefix.wfc and in outdir/_ph#/prefix.save (lqdir=.false.). With lqdir=.false. ph.x saves in outdir/_ph#/prefix.bar the non self-consistent part of the right hand side of the linear system, in outdir/_ph#/prefix.dwf the change of the wavefunctions. The files outdir/_ph#/ prefix.igk contain the $ \bf k$ + $ \bf G$ lists as in the pw.x run. With US or PAW, files called outdir/_ph#/prefix.prd contain the induced charge density, for all modes. Only the part that does not depend on the perturbed wavefunctions is contained in these files. With electric field perturbations there are also files called outdir/_ph#/prefix.com that contain Pcx|$ \psi$$ \rangle$ and are needed for the calculation of the Born effective charges. The mixing routine saves its data in files called outdir/_ph#/prefix.mixd. The status of ph.x is saved at each iteration in files called outdir/_ph#/prefix.recover. These files can be used to recover the run. All these unformatted files are saved in outdir/_ph#/prefix.q_#iq directory when lqdir=.true.. Using the input flag reduce_io=.true. these files can be kept in memory and saved only at the end of the run if necessary.

In parallel calculations, previous files are split into several files that have a final number. Each number labels the processor that wrote the file. There are as many files as processors per image.

The files with the dynamical matrices are written in the directory in which ph.x is started and are called fildyn#iq where #iq is the q-vector number in a dispersion calculation, or is not added in a single-q calculation. Only one copy of this file is written in a parallel run. When the -nimage option is used some of these files might be empty (if the corresponding q point has been divided between two or more images). The results are collected running ph.x another time (with recover=.true.) without images.

Moreover ph.x opens a directory called outdir/_ph#/prefix.phsave. This directory contains the partial information on the calculation. These files can be used to recover a run also when the recover file is corrupted. In the directory outdir/_ph#/prefix.phsave the files are in .xml format. Note that this directory is always in outdir/_ph#/ also when lqdir=.true.. There are several files:

control_ph.xml contains information on the flags that control what ph.x calculates. The content of this file is used mainly for checking purposes. The code reads these flags in input and does not need to reread them from file, but a recover run in which these flags change is not allowed. control_ph.xml contains also the mesh of q-vectors and their coordinates. This file is written only in a non recovered calculation from the routine check_initial_status after the creation of the q-vector mesh. It is read, if recover=.true., at the beginning of the run by phq_readin.

status_run.xml contains information that tell ph.x at which point the code stopped. It has information on the current q vector, the current frequency, and a recover code that tells ph.x if it has to expect a recover file and which routine produced this recover file. status_run.xml file is rewritten each time the phonon code reaches a point from which a new recover is possible. It is read, if recover=.true., at the beginning of the run by phq_readin.

If some routine wrote it, tensors.xml contains the tensors that have been calculated. Possible tensors are: dielectric constant, Born effective charges calculated as derivative of the forces (EU), Born effective charges calculated as derivative of the polarization (UE), raman tensor, electro-optic coefficient. This file is written by the routines that calculate the tensors. It is read by the routine phq_recover, if recover=.true. and the q vector is $ \Gamma$.

If polariz wrote it, polariz.xml contains the frequency dependent polarizabilities for the frequencies calculated so far. It is read by the routine phq_recover, if recover=.true. and the q vector is $ \Gamma$.

patterns.#iq.xml are files written for each q vector (#iq is its number). They contain the information on the displacement patterns that transform according to irreducible representations of the small group of q: number of irreducible representations, their dimensions, the displacement patterns and the name of the irreducible representation to which each mode belongs. It is written in nonrecover runs by the routine init_representations. It is read for each q vector by phq_setup. The routine reads the data of the file with iq=current_iq.

dynmat.#iq.0.xml contains the part of the dynamical matrix calculated by dynmat0 that does not depend on the perturbed wavefunctions. It is written by dynmat0 and read only in recover runs by phq_recover.

dynmat.#iq.#irr.xml contains the contribution to the dynamical matrix at the q vector #iq of the representation #irr. Note that these files can be calculated independently even on different machines and collected in a single directory (see the GRID example), but it is necessary to calculate the patterns file in a single machine and send it to all the machine where the calculation is run to be sure that all machines use the same displacement patterns. When the files dynmat.#iq.#irr.xml are present for all #irr of a given #iq the dynamical matrix for that $ \bf q$ can be calculated. If all the #irr of a given symmetry for a given #iq are present, the partial dynamical matrix that can be constructed with this information can be diagonalized and the frequencies of the modes of that symmetry can be calculated (using the ldiag=.true. flag). These files are written by phqscf after calculating the contribution of the representation to the dynamical matrix by drhodv. They are read only in recover runs by the routine phq_recover.

elph.#iq.#irr.xml contains the contribution to the electron phonon coefficients at the q vector #iq of the representation #irr. These files are written by elphel and contain the quantities g$\scriptstyle \bf q$$\scriptstyle \nu$($ \bf k$, i, j) (see User Manual). They are read in recover runs by the routine phq_recover.


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PHonon/Doc/developer_man/node11.html0000644000175000017500000001530012341332665015645 0ustar mbamba 8 File Formats next up previous contents
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8 File Formats

PHonon recover file specifications:

Format name: QEXML
Format version: 1.4.0

The structure of the file status_run.xml is:

<Root>
  <STATUS_PH>
    <STOPPED_IN>
     <where_rec>
    </STOPPED_IN>
    <RECOVER_CODE>
     <rec_code>
    </RECOVER_CODE>
    <CURRENT_Q>
     <current_iq>
    </CURRENT_Q>
    <CURRENT_IU>
     <current_iu>
    </CURRENT_IU>
  </STATUS_PH>
</Root>

The structure of the file control_run.xml is:

<Root>
  <HEADER>
    <FORMAT>
    <CREATOR>
  </HEADER>
  <CONTROL>
    <DISPERSION_RUN>
     <ldisp>
    </DISPERSION_RUN>
    <ELECTRIC_FIELD>
     <epsil>
    </ELECTRIC_FIELD>
    <PHONON_RUN>
     <trans>
    </PHONON_RUN>
    <ELECTRON_PHONON>
     <elph>
    </ELECTRON_PHONON>
    <EFFECTIVE_CHARGE_EU>
     <zeu>
    </EFFECTIVE_CHARGE_EU>
    <EFFECTIVE_CHARGE_PH>
    <zue>
    </EFFECTIVE_CHARGE_PH>
    <RAMAN_TENSOR>
    <lraman>
    </RAMAN_TENSOR>
    <ELECTRO_OPTIC>
    <elop>
    </ELECTRO_OPTIC>
    <FREQUENCY_DEP_POL>
    <fpol>
    </FREQUENCY_DEP_POL>
  </CONTROL>
  <Q_POINTS>
    <NUMBER_OF_Q_POINTS>
     <nqs>
    </NUMBER_OF_Q_POINTS>
    <UNITS_FOR_Q-POINT>
    <Q-POINT_COORDINATES>
    <x_q(3,nqs)>
    </Q-POINT_COORDINATES>
  </Q_POINTS>
</Root>

The structure of the file tensors.xml is:

<Root>
  <EF_TENSORS>
    <DONE_ELECTRIC_FIELD>
    <done_epsil>
    </DONE_ELECTRIC_FIELD>
    <DONE_START_EFFECTIVE_CHARGE>
    <done_start_zstar>
    </DONE_START_EFFECTIVE_CHARGE>
    <DONE_EFFECTIVE_CHARGE_EU>
    <done_zeu>
    </DONE_EFFECTIVE_CHARGE_EU>
    <DONE_EFFECTIVE_CHARGE_PH>
    <done_zue>
    </DONE_EFFECTIVE_CHARGE_PH>
    <DONE_RAMAN_TENSOR>
    <done_raman>
    </DONE_RAMAN_TENSOR>
    <DONE_ELECTRO_OPTIC>
    <done_elop>
    </DONE_ELECTRO_OPTIC>
    <DIELECTRIC_CONSTANT>
    <epsil>
    </DIELECTRIC_CONSTANT>
    <START_EFFECTIVE_CHARGES>
    <zstareu0>
    </START_EFFECTIVE_CHARGES>
    <EFFECTIVE_CHARGES_EU>
    <zstareu>
    </EFFECTIVE_CHARGES_EU>
    <RAMAN_TNS>
    <ramantns>
    </RAMAN_TNS>
    <ELOP_TNS>
    <eloptns>
    </ELOP_TNS>
    <EFFECTIVE_CHARGES_UE>
    <zstarue>
    </EFFECTIVE_CHARGES_UE>
  </EF_TENSORS>
</Root>

The structure of the file patterns.#iq.xml is:

<Root>
  <IRREPS_INFO>
    <QPOINT_NUMBER>
      <iq>
    </QPOINT_NUMBER>
    <QPOINT_GROUP_RANK>
       <nsymq>
    </QPOINT_GROUP_RANK>
    <MINUS_Q_SYM>
     <minus_q>
    </MINUS_Q_SYM>
    <NUMBER_IRR_REP>
     <nirr> 
    </NUMBER_IRR_REP>
#for each irr    
    <REPRESENTION.irr>
      <NUMBER_OF_PERTURBATIONS>
        <npert(irr)> 
      </NUMBER_OF_PERTURBATIONS>
#for each ipert
      <PERTURBATION.ipert>
        <SYMMETRY_TYPE_CODE>
         <num_rap_mode>
        </SYMMETRY_TYPE_CODE>
        <SYMMETRY_TYPE>
         <name_rap_mode>
        </SYMMETRY_TYPE>
        <DISPLACEMENT_PATTERN>
         <u>
        </DISPLACEMENT_PATTERN>
      </PERTURBATION.ipert>
    </REPRESENTION.irr>
  </IRREPS_INFO>
</Root>

The structure of the file dynmat.#iq.#irr.xml is:

<Root>
  <PM_HEADER>
    <DONE_IRR>
     done_irr(irr)
    </DONE_IRR>
  </PM_HEADER>
  <PARTIAL_MATRIX>
    <PARTIAL_DYN>
     <dynmat_rec>
    </PARTIAL_DYN>
  </PARTIAL_MATRIX>
</Root>

The structure of the file elph.#iq.#irr.xml is:

<Root>
  <EL_PHON_HEADER>
    <DONE_ELPH type="logical" size="1">
     <done_elph_iq(irr,iq)>
    </DONE_ELPH>
  </EL_PHON_HEADER>
  <PARTIAL_EL_PHON>
    <NUMBER_OF_K>
      <nksqtot> 
    </NUMBER_OF_K>
    <NUMBER_OF_BANDS>
        <nbnd> 
    </NUMBER_OF_BANDS>
#for each ik
    <K_POINT.ik>
      <COORDINATES_XK>
       xk(ik)
      </COORDINATES_XK>
      <PARTIAL_ELPH>
       el_ph_mat_rec_col 
      </PARTIAL_ELPH>
    </K_POINT.ik>
#enddo
  </PARTIAL_EL_PHON>
</Root>


</Root>



paolo giannozzi 2014-05-28
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7 Suggestion for developers

If you plan to add something to the PHonon package follow these simple rules:

  • All quantities that do not require the perturbed wavefunctions, are calculated in setup or by calling a separate routine in phq_init.

  • The quantities that require the perturbed wavefunctions due to an electric field are calculated by a separate routine after solve_e in the routine phescf.

  • The quantities that require the perturbed wavefunctions due to an atomic displacement are accumulated by calling a separate routine in phqscf after solve_linter. NB: the perturbed wavefunctions are saved in a file that is rewritten at each new irrep.

  • After calculating a quantity, it has to be saved in the directory outdir in an .xml file, by adding it to the list of variables in the routine write_tensors (preferable), or by writing a routine similar to write_tensors that writes a separate file. The same quantity must be read by read_tensors or by writing a separate routine.

  • If you introduce the calculation of a new quantity in the phonon code and save it in the .xml file, please add also the associated flags that control the calculation: lquantity is read in input and tells ph.x that that quantity must be calculated, done_quantity tells ph.x that that quantity was available in the .xml files and should not be recalculated, comp_quantity can be introduced if the quantity depends on q or on the frequency and tells ph.x that that quantity must be calculated in this run. The image controller can divide the work among images by setting the array comp_quantity. At each q point and at each frequency the quantity must be saved in the .xml file. Please update the image controller to add the additional work that the calculation of your quantity involves and make a single image calculate it or divide the work among different images.

  • Please, try to avoid opening files inside routines. Files must be opened in openfilq and closed in close_phq.

  • Global variables must be allocated in allocate_phq, directly in the routine, or by calling a separate routine that allocates all your new variables. The same variables must be deallocated in deallocate_phq, by a separate routine or by adding them to the list of variables. Note that at each new q point these variables are deallocated and reallocated.

  • Variables that control the grid should not be deallocated at each new q point must be allocated in allocate_grid_variables and deallocated in destroy_status_run. A few arrays that must be read from input are allocated in phq_readin after reading their size and deallocated in destroy_status_run.

  • Preferably global variables are calculated by in a single routine and used by the other routines. In particular routines are not allowed to modify:
    • The variables calculated by pw.x.
    • The modes.
    • The variables that describe the symmetry of the small group of q.
    • The variables that describe the response of the ultrasoft quantities (e.g. int1, int2, ..., alphasum, becsum, dpqq, etc.).
    If you need to modify these quantities, please allocate new variables and copy the variables of the phonon on them.

  • If you want to establish a new recover point, add the appropriate rec_code in the list above. The point in which the code stopped is saved in prefix.phsave/status_run.xml.

If you are searching for some interesting project to contribute to the PHonon package, please read the header of phonon.f90 and implement some feature that is not yet ready. Ideally all quantities should be at level [10], presently level [5] is still experimental and some quantities are at level [1].


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Image quantum_espresso Image democritos
Developers' Manual for the PHonon package

(version 5.1.0)





paolo giannozzi 2014-05-28
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6 The routines of the PHonon package

The routines of the PHonon package can be divided in groups of related task. There are high level drivers that call the routines that do the actual work and low level routines that make a single task. Note that the phonon code is tightly integrated in the QE package, so it uses the routines provided by the Modules or by the PW/src directories. Only a brief comment on the purpose and the use of the routines can be found here. More details might be written inside the routines themselves. We report here the name of the file that contains the routines. Each file might contain more than one routine. Unfortunately sometimes there is no correspondence between the name of the file and the name of the routine. This is mainly for historical reasons. We adopt the following convention: if the file and the routine contained inside have the same name we report only the filename; if the file contains a single routine with a different name or more than one routine, we report in parenthesis the routine name.

Modules that contain the variables used by ph.x:

phcom.f90  Almost all global variables are here.
elph.f90   Variables needed for the electron-phonon part.
ramanm.f90 Variables for Raman calculation.

Global variables allocation and deallocation. Note that some variables are allocated by phq_readin and by ph_restart.

allocate_phq.f90    This is the main allocation routine in which almost 
                    all global variables are allocated. It needs only the 
                    dimensions defined in pw.x.
allocate_part.f90   Allocate quantities for the partial computation of
                    the dynamical matrix. It is called in phq_readin.          
allocate_pert.f90   Allocate the symmetry matrices in the basis of the 
                    modes. It needs the maximun number of perturbations.              
deallocate_part.f90 Deallocate the variables allocated by allocate part.
deallocate_phq.f90  Deallocate all the ph.x variables allocated in 
                    allocate_phq. The variables allocated in phq_readin
                    or ph_restart should be deallocated by destroy_status_run,
                    contained in ph_restart.       
clean_pw_ph.f90     Clean all variables of pw.x and of ph.x. Used to 
                    reinitialize the calculation at each q.

Starting point and main programs. The directory PHonon/PH contains five executables whose main programs are:

phonon.f90  This is the main program of ph.x
q2r.f90     This is the main program of q2r.x
matdyn.f90  This is the main program of matdyn.x
dynmat.f90  This is the main program of dynmat.x
fqha.f90    This is the main program for fqha.x

Reading input, pseudopotentials, and files written by pw.x:

phq_readin.f90      This is the routine that reads the input, the PP and
                    the punch file of pw.x.
bcast_ph_input.f90  This routine broadcasts the input variables to all
                    processors.
save_ph_input.f90 (save_ph_input_variables) A few input variables are 
                  changed by the ph.x code and are saved by this routine.
                  (restore_ph_input_variables) this routine restores the
                  saved variables.
                  (clean_input_variables) deallocate the saved variables.

Check the initial status of the calculation and decide what has to be computed:

check_initial_status.f90  Tests the initial status of the calculation,
                          prepare or reads the mesh of q points and the
                          irreps, divide the work among images and creates
                          the necessary directories in outdir.    
           (image_q_irr) Divide the work among several images.
           (collect_grid_files) Copy the files produced by images in
                         the .phsave directory of the image0.
check_if_partial_dyn.f90  Control partial calculations in phonon. 
check_restart_recover.f90 Check if a restart or recover file is present
                          in the outdir directory

Routines that select the small group of q and other symmetry related quantities used by the ph.x code:

set_small_group_of_q.f90  This is a driver that selects among the s matrices 
               those of the small group of q. Check if q-> -q+G symmetry 
               exists. If modenum > 0 removes also the symmetries that do not
               send the mode in itself.
      (smallg_q) do the actual work of selecting the s matrices.
mode_group.f90 Find the small group of q and of the mode (used with modenum)

smallgq.f90 (set_giq)  Find the G vectors associated to each rotation: Sq=q+G.

sgam_ph.f90    Finds the rtau vectors. These are Bravais lattice vectors that
               link an atom na to its rotated atom nb if these two atoms are
               not in the same cell. These quantities are needed to rotate 
               the modes and to symmetrize the potentials.

Routines that manipulate or generate the irreducible representations, the q-point mesh and all the preparatory stuff that is needed by the ph.x code:

q_points.f90   Generate the mesh of q vectors.
check_q_points_sym.f90  Check if the q point mesh is compatible with the fft
               mesh used by q2r.x.

init_representations.f90 This is a driver that initialize all the irreps 
               for all q vectors. First it finds the small group of q 
               and then calls find_irrep for each q.
    (initialize_grid_variables) This routine reads the irreps from file and
               sets the variables that define the grid of q and irreps.

find_irrep.f90 Find the irreps of a given q calling set_irr or set_irr_nosym.
   (find_irrep_sym) is a driver that allocate the symmetry matrices in
                the basis of the modes and calls set_irr_sym to calculate
                them.
  
random_matrix.f90 Generate the random matrix to calculate the irreps.

set_irr.f90    Call random_matrix to generate a random matrix and
               symmetrize it. The eigenvectors are the irreps. Count their
               degeneracy and if search_sym is true find their symmetry.

set_irr_nosym.f90 As set_irr in the case in which the system has no
               symmetry or symmetry is not used.

set_irr_sym.f90 Calculate the rotation matrices on the irreps basis.

High level drivers that make the actual calculation:

prepare_q.f90  Decides if a given q has to be calculated and if it needs
            the band calculation or just to open the k-point list.

initialize_ph.f90 Initialization driver. It calls the other initialization
             routines one after the other: allocate_phq, phq_setup,
             phq_recover, phq_summary, openfilq, and phq_init.               

phq_setup.f90 Setup many quantities needed by the phonon. The
             most significant are: the local+SCF potential, derivatives
             of xc potential, using dmxc or similar functions and setup_dgc,
             alpha_pv and occupated bands, rotation matrices on the 
             basis of the mode (calling find_irrep_sym), setup the gamma_gamma
             tricks.

phq_init.f90 Setup more complex quantities that require the implementation
             of more complex formula.
             It is a driver that uses auxiliary routines:
             set_drhoc, setlocq, dvanqq, drho, dynmat0. Moreover it computes
             becp1, alphap, eprec. 

phescf.f90  This is the main driver for the electric field perturbations.
            It decides what to compute on the basis of the input flags.
            It can compute polarization, epsilon, raman, and elop.

phqscf.f90  This is the main driver for the phonon perturbation. It has 
            a loop over the irreps at a given q. It calls solve_linter 
            to calculate the perturbed wavefunctions and potentials, drhodv 
            to update the dynamical matrix and add_zstar_ue to update the 
            zue effective charges.

Opening and closing files:

openfilq.f90 Open almost all files of the ph.x code.
close_phq.f90 Close the above files if opened.

Drivers that compute the band structure using the pw.x routines:

run_nscf.f90 This routine runs pw.x to calculate the bands. It calls
             init_run, electrons, and punch. However the functionalities
             of setup are provided by setup_nscf.
set_defaults_pw.f90 (setup_nscf)
            This routine sets the input of pw.x with default values. 
            It sets the k point list.

Routines that compute quantities independent from the perturbed wavefunctions that are used in the rest of the code (mainly US/PAW part). These routines are called by phq_init:

dvanqq.f90 This routine computes four of the five integrals  
           of the augmentation functions and its derivatives with 
           derivatives of the local potential. Needed only in the US/PAW case.

drho.f90   This is a driver that computes the parts of the
           induced charge density and of the dynamical matrix that
           do not depend on the change of the wavefunctions. These
           terms are present only in the US/PAW case.            
           It calls many of the following routines.

compute_becsum_ph.f90  This routine computes becsum.        
compute_alphasum.f90   This routine computes alphasum.           
compute_becalp.f90     Compute the product of vkb and psi_{k+q} or of the
                       derivative of vkb and psi_{k+q}

compute_drhous.f90  This is a driver that makes a loop over the k points
           to accumulate, using incdrhous, the part of the induced
           charge density due to the change of the orthogonality
           constraint. All the modes are computed here. (US/PAW case only).
                     
compute_drhous_nc.f90  As compute_drhous in the noncollinear/so case.

incdrhous.f90  Accumulate for a given k point and a given mode
               the contribution to the induced charge density due to the
               change of the orthogonality constraint.
incdrhous_nc.f90  As incdrhous in the noncollinear/so case.

compute_nldyn.f90  Computes the orthogonality term in the dynamical matrix.
                   Used only in the US/PAW case.         

compute_weight.f90 Compute the composite weights for metals.         

qdipol_cryst.f90 This routine computes the dipole moment of the augmentation
           functions.

setlocq.f90 This routine computes the local potential at q+G.
compute_dvloc.f90 Computes the change of the local potential due to
            a phonon perturbation.     

setqmod.f90 Computes (q+G)**2
hdiag.f90   Computes the kinetic energy.

Lower level drivers that set up and solve the linear system to calculate the response of the system to a perturbation:

solve_linter.f90 Driver to calculate the phonon perturbation.
solve_e.f90      Driver to calculate the static electric field perturbation.
solve_e_fpol.f90 Driver to calculate the electric field perturbation at 
                 imaginary frequency.
solve_e2.f90     Driver for the electric field perturbation at second order.
solve_e_nscf.f90 A simplified version of solve_e in which the induced
                 self consistent potential is already known. This 
                 routine is used in dhdrhopsi.f90.

Routines used by the above drivers to do their job. Some of these routines are used by all drivers, others are specific for a given perturbation:

dvpsi_e.f90      Compute the right hand side of the linear system in
                 the electric field case (only non SCF part). It
                 uses commutator_Hx_psi.
commutator_Hx_psi.f90  Compute the commutator of the Hamiltonian with r.       

dvpsi_e2.f90   Compute the right hand side of the linear system for
               the second order perturbation in the electric field case.                   
dvqpsi_us.f90    Compute the right-hand side of the linear system in the
                 phonon case (Only non SCF part). It uses dvqpsi_us_only.
dvqpsi_us_only.f90  The part of dvqpsi due to the nonlocal potential.          

cft_wave.f90    Wavefunction from real to reciprocal space and return.
apply_dpot.f90  Add the contribution of the change of the SCF potential  
                to the right-hand side of the linear system.               
adddvscf.f90    Add the additional US/PAW contributions to the right-hand
                side of the linear system (phonon case).
adddvepsi_us.f90 As adddvscf for the electric field case.

orthogonalize.f90 Apply the projector on the valence bands to the right-hand
                side of the linear system. Deal with both insulators and metals.

cgsolve_all.f90  Solve the linear system with an iterative conjugate gradient
                 method.                

pcgreen.f90      Orthogonalize and solve the linear system. Used by 
                 solve_e2 and solve_e_nscf instead of the more standard method.
                 Call cgsolve_all for doing the actual calculation.

gmressolve_all.f90 Solve the linear system in the case of 
                   imaginary frequency polarizability calculation.           

ch_psi_all.f90     Apply H+Q-eS to the wavefunctions. Used by the routine that 
                   solves the linear system.

cch_psi_all.f90    As ch_psi_all for complex e. Used by gmresolve_all.

h_psiq.f90         Calculate h psi for k+q. Compute also S psi.              
cg_psi.f90         Apply the preconditioning.               
ccg_psi.f90        A complex preconditioning for gmresolve_all.

incdrhoscf.f90     Add the contribution of the computed set of perturbed
                   wavefunction at a given k and for a given perturbation
                   to the perturbed change density.              
incdrhoscf_nc.f90  As incdrhoscf for the noncollinear/so case.         
addusdbec.f90      Add the contribution of the computed set of perturbed
                   wavefunctions at a given k and for a given perturbation
                   to the change of the becsum.               
addusdbec_nc.f90   As addusdbec for the noncollinear/spin-orbit case.

addusddens.f90     Add the US/PAW augmentation contribution to the change 
                   of the charge density. (Phonon case)
addusddense.f90    Add the US/PAW augmentation contribution to the change 
                   of the charge density. (Electric field case)              

dv_of_drho.f90     Compute the change of the SCF potential given the change
                   of the SCF charge density.

mix_pot.f90        Mix input and output induced SCF potentials. In the
                   PAW case mixes also dbecsum.

newdq.f90          Integrate the augmentation function with the change of
                   the SCF potential (US/PAW case only). In the PAW case
                   add the PAW contribution to the change of the coefficients
                   of the nonlocal potential. The coefficients calculated
                   here are used by adddvscf (phonon case) and adddvepsi_us
                   (electric field case).

PW/src/paw_onecenter.f90: 
                   (PAW_dpotential) Computes the change of the coefficients 
                   on the nonlocal potential due to the perturbation
                   (Only PAW case).

ef_shift.f90       Accounts for the change of the Fermi level in metals at
                   the gamma point.
  (ef_shift_paw)   Account also for the change of dbecsum. 

localdos.f90       Computes the local DOS.
addusldos.f90      US contribution to the local DOS.

Routines that calculate the derivative of the xc potential. Note that some of them are also in Module/funct.f90:

setup_dgc.f90   Sets the derivative of the xc functionals needed to
                calculate the change of the potential. It is called by
                phq_setup.
d2mxc.f90       LDA second derivatives of the xc functional            
dgradcorr.f90   Change of the GGA part of the xc potential.          
compute_vsgga.f90  Additional GGA term present in the noncollinear/spin-orbit
                 case.

Routines that deal with the nonlinear core correction (NLCC):

set_drhoc.f90  Fourier transform of the core charge at q+G. Called by
               phq_setup.
addcore.f90    Change of the core charge for a phonon perturbation.            
               Used by dv_of_drho and addnlcc.
dynmatcc.f90   NLCC contribution to the dynamical matrix independent from 
               the perturbed wavefunctions. Called by dynmat0.
addnlcc.f90    The nlcc part of the dynamical matrix that depends on the
               perturbed potential. Called by solve_linter.

Frequency dependent polarizability:

polariz.f90   Computes the frequency dependent polarizability, given dpsi.

Dielectric tensor:

dielec.f90    Computes the dielectric tensor, given dpsi.

Born effective charges:

add_zstar_ue.f90     Add the contribution to zue due to dpsi induced by 
                     a phonon      
add_zstar_ue_us.f90  Add the US contribution to zue             
zstar_eu.f90         Compute zeu from the dpsi induced by an electric field 
zstar_eu_us.f90      Add the US/PAW contribution to zeu.
add_dkmds.f90        Additional terms for the US/PAW Born effective charges    
psidspsi.f90         Calculate <psi_v'|ds/du|psi_v>
add_for_charges.f90  Calculate dS/du P_c [x, H-eS] |psi>            
addnlcc_zstar_eu_us.f90  Add nlcc contribution to zeu         
dvkb3.f90     Derivative of beta functions with respect to q and tau.

Raman tensor:

raman.f90       This is the main driver for the raman calculation. It 
                computes the second order response calling solve_e2 and
                the right hand side calling dvpsi_e2.
raman_mat.f90   Computes and writes the raman tensor.
dhdrhopsi.f90   Computes Pc [DH,Drho] |psi>.            
dielec_test.f90 Compute the dielectric constant with the quantities 
                calculated inside dhdrhopsi.

Electro-optic tensor:

el_opt.f90     Computes the electro-optic tensor.

Dynamical matrix:

dynmat0.f90      Driver for the part of the dynamical matrix independent
                 from the perturbation. It calls dynmatcc, d2ionq, and 
                 dynmat_us. This routine is called by init_phq. 

dynmat_us.f90    Expectation value of the second derivative of the 
                 local and nonlocal potentials.                 
addusdynmat.f90  US/PAW contribution to the second derivative of 
                 the potential. There are terms due to the change of the
                 augmentation function.               
d2ionq.f90       Ewald contribution.            

drhodv.f90       Contribution to the dynamical matrix due to the change
                 of the wavefunctions.
drhodvnl.f90     Accumulate the contribution to the dynamical matrix due 
                 to the change of the wavefunctions (Only the contribution
                 of the nonlocal PP). Called at each k point.        
drhodvloc.f90    As drhodvnl for the local potential. It can be calculated
                 as an integral of the potential and the induced charge 
                 density.
drhodvus.f90     A term present only in the US/PAW case. Integral of the
                 induced SCF potential and the change of the charge at
                 fixed wavefunctions. It is called in solve_linter because
                 the induced potential is not available outside.      

dynmatrix.f90    Is a driver that collects the dynamical matrix, checks if
                 all representations have been calculated, symmetrize the
                 dynamical matrix, computes the matrices rotated in all 
                 equivalent q and diagonalizes the matrix. The same is
                 done for zue.

Electron-phonon coupling coefficients:

elphon.f90   This is a driver that in the case trans=.false. reads the
             induced self-consistent potential and calculates the
             electron-phonon matrix elements. It reads also the 
             dynamical matrix and diagonalizes it.
    (readmat) read the dynamical matrix.
    (elphel) compute the electron-phonon matrix elements.                 
    (elphsum) make a sum over the BZ of the square moduli of the 
              el-ph matrix elements and compute phonon linewidths. This
              routine makes a linear interpolation on k points 
              (still unsettled). Require compatibility between q and k 
              meshes.
    (elphsum_simple) As elphsum but without the interpolation. It can be
              used at arbitrary q.
el_ph_collect.f90  Collect the electron-phonon matrix elements among pools.
clinear.f90

Routines that write the output quantities:

phq_summary.f90  Summarize what has been read from the pw output and
                 what has been calculated by phq_setup.

summarize.f90    Write the tensors on output. 
     (summarize_epsilon) write the dielectric tensor.
     (summarize_zeu) write zeu.
     (summarize_zue) write zue.
     (summarize_elopt) write the electro-optic tensor.
     (summarize_fpol) write the frequency dependent polarizability.


write_epsilon_and_zeu.f90 Use the routines of summarize, but contain also old 
                 instructions to write the dielectric constant and 
                 the Born effective charges in the dynamical matrix file.

write_modes.f90  
      (write_modes_out) This routine writes the modes on output. It is called
                 by set_irr and by phq_summarize.

write_qplot_data.f90  Write a file that can be read by plotband with
                  q vectors and phonon frequencies.

write_ramtns.f90  Write the raman tensor.

write_eigenvectors.f90 Used by matdyn to write the eigenvectors on output.
                 Writes the displacements in several format suited to some
                 molecular graphics programs.

Routines that write on file the induced charge densities:

punch_plot_e.f90 Write the change of the charge due to an electric field.
davcio_drho.f90  Write the change of the charge due to a phonon perturbation.

Routines that read or write the .xml files with the partial results:

ph_restart.f90  This file contains many routines to write and read the .xml
                files that contain the partial results of ph.x. See the section 
                "file produced by ph.x". 
       (ph_writefile) This routine can be called from external routines to
                write the tensors on file.
       (ph_readfile)  This routine can be called from external routines to
                read the tensors from file.
       (check_directory_phsave) This routine tries to read the files in the
                phsave directory to check what has been already calculated.
       (check_available_bands) This routine search on the outdir directory
                for the bands files to see if they have been already 
                calculated.
       (allocate_grid_variables) This routine allocates space for the variables
                that control the grid calculation.
       (destroy_status_run) This routine deallocates the variables that 
                control the grid and the variables allocated by phq_readin
                or ph_restart.

io_dyn_mat.f90  This file contains the routines that read and write the
                dynamical matrix in .xml format.

io_dyn_mat_old.f90 These are the routines that read and write the dynamical
                matrix in the old format (not .xml).

Routines that read or write the recover file:

phq_recover.f90 This routine reads the recover files and reconstruct the
                status of the calculation so far.
write_rec.f90   This file contains the routine that writes the 
                recover file (in unformatted form).
     (read_rec) read the recover file.

Symmetrization of induced potentials:

symdvscf.f90   Symmetrize the change of the potentials due to a set of
               perturbations that form an irreducible representation.
syme.f90       Symmetrize the change of potentials due to electric field
               perturbations.
sym_dmag.f90   Symmetrize the change of B_xc due to a set
               of phonon perturbations.
sym_dmage.f90  Symmetrize the change of B_xc due to a set of electric field
               perturbations
syme2.f90      Symmetrize the potential of the second order response.

and parallel routines that collect on a single processor the quantity to symmetrize and call the previous routines:

psymdvscf.f90   Parallel version of symdvscf.
psyme.f90       Parallel version of syme.
psym_dmag.f90   Parallel version of sym_dmag.
psym_dmage.f90  Parallel version of sym_dmage.
psyme2.f90      Parallel version of syme2.

Symmetrization of tensors or other quantities:

symdyn_munu.f90 Symmetrize a dynamical matrix on the basis of the modes,
                transforming it in the cartesian basis and applying
                symdynph_gq.
symdynph_gq.f90 Symmetrize a dynamical matrix written in cartesian coordinates.
star_q.f90      Given a q point finds all the q in its star. 
q2qstar_ph.f90  Generate the dynamical matrix in all the q of the star.
rotate_and_add_dyn.f90 Rotate a dynamical matrix with a given symmetry
                operation.
tra_write_matrix.f90 Symmetrize the dynamical matrix written in the basis 
              of the modes, brings it in cartesian form and write it.
trntnsc.f90   Transform a complex 2D tensor from the crystal basis to the 
              cartesian basis or vice-versa.
sym_def.f90   Symmetrize the change of the Fermi level due to the phonon
              perturbations.
sym_and_write_zue.f90  Symmetrize zue.
symm.f90      Symmetrize the electron-phonon coefficients.
rotate_pattern_add.f90  These are a set of auxiliary routines that manipulate
              the dynamical matrix in different forms. See the heading
              of this matrix to see its capabilities.

Routines that perform the symmetry analysis of the eigenvectors to find to which irreducible representation they belong:

prepare_sym_analysis.f90 Prepare the quantities for the symmetry analysis.
symmorphic_or_nzb.f90  A function that checks if symmetry analysis can be
                       carried out. It returns true if q is not at zone border
                       or if the group is symmorphic.
find_mode_sym.f90    Symmetry analysis of the modes.

Routines that apply the Clebsch Gordan coefficients for the spin-orbit part of the code:

transform_alphasum_nc.f90  Apply the coefficients to alphasum (no-so case) 
transform_alphasum_so.f90  Apply the coefficients to alphasum (so case)
transform_dbecsum_nc.f90   Apply the coefficients to dbecsum (no-so case)
transform_dbecsum_so.f90   Apply the coefficients to dbecsum (so case)
transform_int_nc.f90       Apply the coefficients to the integrals (no-so case)
transform_int_so.f90       Apply the coefficients to the integrals (so case)
set_int12_nc.f90        This is a driver that call the previous routines
                        according to the type of PP.

Routines that apply the gamma_gamma trick:

find_equiv_sites.f90              
generate_dynamical_matrix_c.f90   
generate_effective_charges_c.f90 
set_asr_c.f90

Miscellaneous routines:

print_clock_ph.f90   Print timings info.
stop_ph.f90          Stops the phonon code closing all the files.
rigid.f90            Used by matdyn and dynmat to compute the long range
                     electrostatic part of the dynamical matrix.
dyndia.f90           Diagonalizes the dynamical matrix.

Obsolete routines that are here for compatibility with other codes that might use them:

obsolete.f90

Development routines provided by some developers but still incomplete, or used in proprietary codes not yet in the QE distribution, or added and forgotten:

acfdtest.f90              
read_wfc_rspace_and_fwfft.f90
dfile_autoname.f90          
dfile_star.f90             
rotate_dvscf_star.f90
q_points_wannier.f90
set_dvscf.f90
ep_matrix_element_wannier.f90     
io_pattern.f90                    
cgsolve_all_imfreq.f90            
q2qstar.f90
write_matrix.f90
chi_test.f90


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2 General structure of ph.x

The behavior of the ph.x code is controlled by a set of flags. In a general run when all control flags are .true. the phonon code computes the following quantities in the given order:

                              frequency             q        perturbations

polarizability                   iu                 gamma       x,y,z 
dielectric constant               0                 gamma       x,y,z
zeu                               0                 gamma       x,y,z  
electro optic coefficient         0                 gamma       x,y,x 
raman tensor                      0                 gamma       3 x 3
dynamical matrix                  0                 all q      all irreps
zue                               0                 gamma      all irreps
electron phonon interactions      0                 all q      all irreps

zeu = Born effective charges as derivative of the forces,
zue = Born effective charges as derivative of the polarization

Two control flags associated to every calculated quantity allow to set/unset the calculation of that quantity independently from the others. One of these flags is an input variable:

fpol,             if .TRUE. computes the frequency dependent polarizability
epsil,            if .TRUE. computes the dielectric constant
zeu,              if .TRUE. computes eff. charges as induced forces
lraman,           if .TRUE. computes the raman tensor
elop,             if .TRUE. computes the el-optical coefficient
trans,            if .TRUE. computes the dynamical matrix
zue,              if .TRUE. computes eff. charges as induced polarization
elph              if .TRUE. computes the electron phonon coupling

By default, only the trans flag is .true.. The second flag is described in the following Section.

The phonon code contains three loops. The outer loop is over q points. The other two loops are inside the q-point loop, but they are separate and carried out sequentially. There is a loop over the frequencies that calculates the frequency dependent polarizabilities and a loop over the irreducible representations (irreps). In addition to this there is the calculation of the response to the electric field. The loop over the frequencies and the response to an electric field are calculated only if q is the $ \Gamma$ point. The size of the loops over the frequencies and over q points is controlled by input variables.

nfs               ! number of frequencies
fiu(nfs)          ! frequencies in Ry

nq1, nq2, nq3     ! the mesh of q points
or
xq                ! the coordinates of a q point

start_iq          ! initial q to calculate
last_iq           ! last q to calculate
start_irr         ! initial representation to calculate
last_irr          ! last representation to calculate

The run can be controlled also in other two ways by the following input variables:

nat_todo          ! the number of atoms to move
atomo(nat_todo)   ! which atoms to move

or

modenum           ! the response to a single mode
The first two options limit the calculation to the representations in which at least one of a set of atoms (specified by atomo) moves. The second option calculates only the motion with respect to one vibrational mode.

The flow of the code can be summarized as follows:

1) Read input and set the flags of the quantities to compute
   1.1) Read all the quantities written by pw.x
   1.2) Read the pseudopotential data

2) Decide what must be calculated.
   2.1) If not already on disk, compute the grid of q points and 
        all the modes for all q points and save on disk (SD)
   2.2) If image parallelization is requested divide the work among images

3) In a recover run check what is already available on the .xml files and
   sets the appropriate done flags to .TRUE.

4) Start a main loop over the q points:

   4.1) Compute all quantities that do not depend on the response of the system
   4.2) Check if a band calculation is needed and do it.
   NB: the following points are executed only when q is Gamma.
     4.3) Start a loop on the frequencies
          4.3.1) Compute the polarizability as a function of iu SD
     4.4) Compute the response to an electric field 
     4.5) Compute epsilon and SD
     4.6) Compute zeu and SD
     4.7) Compute the electro-optic coefficient and SD
     4.8) Compute the second order response to E
     4.9) Compute Raman tensor and SD
   END NB

5) Start a loop over the irreducible representation 
     5.1) Compute the response to an irreducible representation
     5.1.1) Accumulate the contribution to electron-phonon SD
     5.1.2) Accumulate the contribution to the dynamical matrix 
     5.1.3) Accumulate the contribution to zue 
     5.1.4) SD this contribution to the dynamical matrix and to zue
continue the loop 5) until all representations of the current q point
have been computed

6) diagonalize the dynamical matrix and SD (only if all representations of 
   this q have been computed)

7) Sum over k and bands the electron-phonon couplings to calculate gamma_mat
   SD (only if all representations of this q have been computed)

8) continue the loop at point 4 until all q points have been computed

In more detail the quantities calculated by the phonon code and the routines where these quantities are calculated are:

  • 4.2.1) The polarization as a function of the complex frequency is a 3x3 real tensor for each frequency: polar(3,3,nfs) (calculated in polariz). These quantities are presently written on output.

  • 4.4) The dielectric constant is a real 3x3 tensor: epsilon (calculated in dielec).

  • 4.5) Zeu is a real array: zstareu(3,3,nat). The first index is the electric field, while the other two indices give the atom that moves and the direction.

  • The electro-optic tensor is a three indices tensor eloptns(3,3,3) that is calculated by the routine el_opt. It requires the response to the electric field perturbation.

  • The raman tensor is a real array zstarue(3,3,3,nat) that gives the derivatives of the dielectric constant when the atom nat moves. The third index give the direction of the displacement. It requires the first and the second order response of the wavefunctions with respect to the electric field perturbation. It is calculated by the routine raman_mat.

  • The dynamical matrix is a complex matrix of dimensions (3 * nat, 3 * nat). It is calculated by three routines: dynmat0 computes the part that does not require the linear response of the system. It has an ion-ion term, a term common to NC, US, and PAW scheme and the nonlinear core correction term. The US and PAW schemes have additional parts, one of them calculated inside dynmat0 with a call to addusdynmat, and another part calculated in drho. There is then a contribution that requires the response of the wavefunctions calculated in drhodv and drhodv_loc which is common to the NC, US, and PAW schemes. The latter two schemes have other contributions calculated in drhodvus. This routine contains also the additional PAW term.

  • 5.1.3 Zue is a real array: zstarue(3,nat,3). The first two indices give the atom that moves and the direction, the third gives the electric field.

  • The electron phonon coefficients are explained in the PHonon user guide. ph.x saves on .xml files g$\scriptstyle \bf q$,$\scriptstyle \nu$($ \bf k$, i, j) for all the modes of an irreducible representation. The coefficients are saved for each k and for all the perturbations. Each irreducible representation is contained in a different file (see below). Note that these quantities are gauge dependent, so if you calculate them on different machines with the GRID parallelization, you can use them only for gauge invariant quantities. Be very careful with it. (still at an experimental stage).

All the quantities calculated by the phonon code are saved in the fildyn files with the exception of the polarization as a function of the complex frequency that is written on output, and of the electron phonon coefficients. The output of the code in the latter case is given by the files a2Fq2r.#.#iq.

The charge density response to the electric field perturbations and to the atomic displacements, or the change of the Kohn and Sham potential can be saved on disk giving appropriate input variables. These quantities are saved on disk by solve_e and solve_linter.


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3 GRID parallelization and recover

The ph.x code might start from scratch or recover an interrupted run. In a recover run the input control flags are assumed to coincide with those used in the interrupted run. The required quantities might be found in .xml recover files and do not need to be recalculated. If the quantities are found on file the following flags become .TRUE..

done_fpol,          if .TRUE. all frequency dependent polarizabilities are known
done_epsil,         if .TRUE. the dielectric constant is known
done_start_zstar,   if .TRUE. zstareu0 is known
done_zeu,           if .TRUE. zeu is known
done_lraman,        if .TRUE. the raman tensor is known
done_elop,          if .TRUE. the electron-optical coefficient is known
done_trans,         if .TRUE. the dynamical matrix is known
done_zue,           if .TRUE. zue is known
done_elph           if .TRUE. the electron-phonon coupling coefficient is known

The variables that control the grid are:

comp_iq(nqs)=.TRUE.              ! .FALSE. when this q is not computed in 
                                 ! this run (controlled by start_iq, last_iq,
                                 ! or by the image controller)

comp_irr_iq(0:3*nat,nqs)=.TRUE.  ! .FALSE. for the representations that are
                                 !  not calculated in this run.
                                 ! (controlled by start_iq, last_iq, 
                                 !  start_irr, last_irr, 
                                 !  or by the image controller)

comp_iu(nfs)=.TRUE.              ! .FALSE. for the frequencies not calculated 
                                 ! in this run.

These variables are set at the beginning of the run on the basis of the input and of the number of images requested by the calculation. If this is a recover run some of these quantities might be already available on file. The code checks what is already saved on files and sets the corresponding flags:

done_iu(nfs)=.FALSE.        ! .TRUE. when the polarization(iu) is available.

done_iq(nqs)=.FALSE.        ! .TRUE. when the dyn. mat. and, if required, the
                            ! electron-phonon coefficients at the q point 
                            ! have been calculated

done_bands(nqs)=.FALSE.     ! .TRUE. when the bands for that q are already 
                            !  on disk

done_irr_iq(0:3*nat,nqs)=.FALSE. ! The representations that have been already 
                                 ! calculated for each q are set .TRUE.. 
                                 ! The representation 0 is the part of the
                                 ! dynamical matrix computed by drho and
                                 ! dynmat0.

done_elph_iq(3*nat,nqs)=.FALSE.  ! .TRUE. when the electron phonon coefficient 
                                 ! for this irreducible representation and
                                 ! this q is available.

The phonon code might stop in the middle of a self-consistent linear response run, or while it is computing the bands. This case is controlled by a single code that is read from the files written on disk. This is an integer that tells where the code stopped. This code is used in several points to avoid too many flags checks. Saved on disk in .xml file there is also a string. The codes are the following:

!  rec_code   where_rec     status description
!
!    -1000              Nothing has been read. There is no recover file.
!    -50     init_rep.. All displacement have been written on file.
!    -40     phq_setup  Only the displacements u have been read from file
!    -30     phq_init   u and dyn(0) read from file
!    -25     solve_e_fp all previous. Stopped in solve_e_fpol. There
!                       should be a recover file.
!    -20     solve_e    all previous. Stopped within solve_e. There 
!                       should be a recover file.
!    -10     solve_e2   epsilon and zstareu are available if requested. 
!                       Within solve_e2. There should be a recover file.
!     2      phescf     all previous, raman tensor and elop tensor are
!                       available if required.
!     10     solve_linter all previous. Stopped within solve linter. 
!                       Recover file  should be present.
!     20     phqscf     all previous dyn_rec(irr) and zstarue0_rec(irr) are
!                       available.
!     30     dynmatrix  all previous, dyn and zstarue are available.
!


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paolo giannozzi 2014-05-28
PHonon/Doc/developer_man/democritos.png0000644000175000017500000002310112341332660016537 0ustar mbambaPNG  IHDR9Yr-PLTE32f06i54h64i88g;;j?>nA@pEDuHGw HJt!OIuKMw( )!)OQ{$0RT~UV-1WY.2\Y0819_\3:b^:<;Aaefc=Che>D?EeiFLjnnnHNKOrrQWuuSXyxUZZ[}}\b_eydfz{fi|w}x~hpmrosptrvvxxz߀⃆ነ䋋㌒厔⑕唗留䙚曜眝¬鞟蟥ĭ褢礨馪ꧫ쩭͵魯ļϸ믱Ǿɽ{ pHYsVTbU vpAg9Y"IDATx|pUd}ӯi2"hԍ jsSQf.DdDW( q2,}\!*A $$RB0HHB.tխwnwtObj8J2}swϿWddrF*W\AnrF*W\AnrF*W\AnrF*W\Anr?#n,}졝N5v8 \:#})cW+Ǝelw/qv1ɲ*rKtWڌ{^hyPXA{D>㡏RriЃ ,ox\W7kO#>u Se1OXw7^D.S$ ߒ.2Ly͋l9u֮]`j&ű}e|xY;z!Kvnۉ.M97'f,yO#>c vCd<-Qߡw0< zQ+^≸y.&i%`{܂87 M67"nA6VqIc]8X}߭kE>w庤=5+ @6}ncNw`h%V8 ` ۇ3N 08_~𐣃9.$Bgǹinw#Gvzܼħpsldȼ;eQj=<3nǘpE<&q`i1A  bW[q97d9ɉ .k">S[[j/ '1ӔBΝJM\7n ZU᧐n 1lΡ 8׃b/@&'߁s m%4΋L{"BXTyd5= PuJ!gQualr2\Ρ'}ACH^艿>cRfJ Jks5҂ _Ĩd w)YMH\kyo<7ųS?\iЇw51VVǢii\ @9=&x`@{CHKΝ_ ]هRTwI/,/ s4T_L\ \,EbO|:>B6nݨ<СĴsCf&5w{*Svm,h^*ħ9:֭dn.A"#[X(I%o:xwFj4`&ǡ%|PY'Jh>;5pxvw'J .z0V6(Lttf8}Ns%BsmM 0Vf]Ӕp1c344r,%F[["]>7SjxV{H_"g9m"M3)$"DF7vԍc0kǻ9=8 )3^8q@v[¶h7DNG )FtR?ì>)Xm!8n!eJ<M)~Ufso;k5pwx7^1:pѬԛJqPXԜLA}h(l,na{[ph&VӄxvT1T0'ػ}p6kCf5bltz05vQT$G{/ s-hO6vBKぽ!/Fc"J{:/5GJT c6<A`l4Zs{5d3F;m\VIvN.gR p}BzjQŴu]'quq 17+EF{߳|;Fϟ!0vCqpxaeEu>K"/8V4\?pA.!$*{-? maaz 4+y[Gp>HwΡJ8XI,xTs,p{F<q|v\2lvdL"GBAμd`aʸ^*2D.Qg7rV85n{<եG-9 `'^"Y'XˉT-x-/;9a|ed*'Ų:-q!if014X4Ffӯe!l$NFiV+P9ά鰉 /Pbz2dbTZä'Z#;3a҃eՂĞ(ՒQa~:7=^(=f9i[r_[,0Nǭd.j79Zs(8SH&\j1Jq|r݇)kR@Ř#<~Ss3<:NV0V{ͣcgHS‚:Y(gc**UQ^? I"ʦ`o!Gp=uIGu3sK<6oGE|BEwN=Ty.AD>sYzV3zQZx{ oǿÇ Ѫz&[gG-a1fgm9 bŹ_|~to$ɺVnPxvĝ'TV/k egfOz*U5j#NW.51gqg{ި? PK k)8g9;Crh}7YD0F4SDBg˒';%_5Ubxs8w?E#DTݩ뉰PUո߇]}ˮ-U:=X4ek114˫Ch2fJ-4FIb.V7WJЈzITA4/?|?7%Ӻ t__,}. oIrse:B*iHu{'r˸+rp.Kd(:0BOQK?z )|uTk6D^U7.n J YxA|r!Ci γՠ02z MZ7@0:\A7E]hcZI7~P,(k(JKKs\N럎_apB>8d <{zYɑғrw ~q̨ mFގiRlUA9FyOÏ.]T{AA TQ[[{;,U(-CsWSyd)znu*|v^QGB/Q[\ ]80w UldEJ>T]8幡^mC-H; Zt\[ \dkǍwFb􍯘7Toծvtr'69RPvK'$9A)咻!%p,RBVXO) ڣz L䔊J }Y8%+YzPz{RH``QzTQV+jR )JTT<]0"]%X[ZR5"qU=׸\cGJszUǾ7[\ڀ"' p(|S5RQ9ni{o X+y!O6"ZBΡrAsV{VwcYF5>S^~R:*" H9nQFc|ᯐg ';1,w5@蔩-rȹrVfu5R@22V4)ejqUR5O?%sa\(OEw0Ðd( |XBʉ@, RlTx?A~p Mo<)UBH9LSV<#*9Iyjwas4Z8gUB3xxԟ r8;  S!IQc,^pq>.rABe/`pN>JKMǝdE13:h,l9藼^Iގ|0}QO*dyrw yvd?&*"GcqNLVYs RPqn+w(T"s^qF;\>DgX:SB(Ѝι{7\:`˙{6XPL9SjCjY5p]*gLNT4v[W4oiVlQ&k.-fVK7wiBaU;c71|Hz5Ƣ/ՠv.ŝNǽoЭӛuvH l"Tlҝ:h O kMP}o-rzɨLhBO/i`d:F`k^g: wzŞn4cZOTHSX`Ka0+DՏmuiZ88s Z$Gδ[WD`ry/߈dt+_HT5Ou|ߔC:RqnwVA# vqIBˆh.R= I!5o/)mZvt8^t {Qdmιt};tyg {)ց4Rrt3H?'}6,c#Z5 -S/l^[׶.֮%_E,ׯ0\\!g>g5< NָH1ynpA pΡ h_39.ppNVUcdtr3Zm_o 'Oyzj]R ꃴqEK'Rk%Fx'-SsGslwoaV19 e# szsTڴc$ 0QVn)!e=8Xtsd+ L"ћ^]S'8\;7\tp90W9G: vsU$TeQ]]{>r,O-y.w>ͭpNߜ >}»$Rk;k<+r6Jmi^mZa3M<QmwY$Y@3-#'r؟sȹޕ~pQUsiUlº( #FIn 9^s/ 9y׺F\~L>o+_yDV(JH-WV/)$_żb\8+/җ\D0"&J9 M2-Š@W6ɥJׁWn0 ytYT0(0_WΚK[cOH劲\r5W|yRVʣVjw"m6&s4j6DwLCq. K@{{+FJz%J9 )y*m@TJIlr.Hjve/fBwP&1ӳW.  oCB]"E V)VrA8(2?csIČGY}$1sh.9QNw;+tHi"+,"wI/eܮZ d9> >@F}`<[ {ZQB 9?Adu %y JzUxXͥsz ƽ ?3۠T^5314ӈ\/3,5ud‡7絋98ۅ(Mv:7jlv+8ҾsdQJys3t 5o>Awzu\ru{oӉ;F+&͚؛-AȒBJa.r_\@zFi0^6kC{YrV.e%}OTӧ,5ѭJ.MKu~+Sn@~ OsQizX^pɌ˟tyq4C+|]M=JM7"9$A9rceu՝J=K[BJ@uRsa[%]^o 4y cJ~ Kx~THI<챚"].%7' jx}T jI T)H1/{ܙYȢB fga{EqhfnL7-d퇶vOB_T4"MxQBU0A}AY;ܧH ΁V =WqzS0Dek.^ HT`DP#B {d;ҴhZWk$Oe[Mkqp:~qkU(7]W?qVoW;]Ji ӯLpK8L{W T5n`:BMaյXS3ik`~DU: l7v'im.Z=\Duu{f]q6_oڱ+ ?ѪLM|3>mKt{C aON :O4T >8{U% 'hKWʚ5kY;~|9 >NfC}7bB|Ț?J"Ia}#32K$kLb ,7tcG08L|Yq1yYrCP1Mٽрh!Th"&{a/YWFf#_TѩrO;a'hB>3<`}o j ". g]hIENDB`PHonon/Doc/developer_man/WARNINGS0000644000175000017500000000036612341332660015044 0ustar mbambaNo implementation found for style `graphicx' ? brace missing for \ Substitution of arg to newlabelxx delayed. redefining command \ ? brace missing for \oldcontentsline ? brace missing for \oldnewlabel There is no author for this document. PHonon/Doc/developer_man/contents.png0000644000175000017500000000042612341332665016236 0ustar mbambaPNG  IHDRAH PLTEooo[tRNS@fIDATx= 0 _jUTK>Yw:x *VK7Hϟd !xx8!2 *dqM #la"d2ʋz9mٺኝCSr-$𡡗BD`GR wAsV tGIENDB`PHonon/Doc/developer_man/next_g.png0000644000175000017500000000042012341332665015657 0ustar mbambaPNG  IHDR%/[:tRNS-Mc%IDATx C?y2N6AKdуqHCudS. l`N#Q[O 9 Bibliography next up previous contents
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9 Bibliography

  • Original idea and first implementation: S. Baroni, P. Giannozzi, and A. Testa, ``Green’s-function approach to linear response in solids'' Phys. Rev. Lett. 58, 1861 (1987). P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, ``Ab initio calculation of phonon dispersions in semiconductors'' Phys. Rev. B 43, 7231 (1991).

  • NC, phonon in metals: S. de Gironcoli, ``Lattice dynamics of metals from density-functional perturbation theory'' Phys. Rev. B 51, 6773 (1995).

  • General overview of DFPT: S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi ``Phonons and related properties of extended systems from density functional perturbation theory'', Rev. Mod. Phys. 73, 515 (2001).

  • NC, Raman tensor: Michele Lazzeri and Francesco Mauri, ``High-order density-matrix perturbation theory'' Phys. Rev. B 68, 161101 (2003).

  • GGA dynamical matrix: F. Favot and A. Dal Corso, ``Phonon dispersions: Performance of the GGA approximation'', Phys. Rev. B. 60, 11427 (1999).

  • LSDA, spin-GGA dynamical matrix: A. Dal Corso and S. de Gironcoli, ``Ab-initio phonon dispersions of Fe and Ni'', Phys. Rev. B 62, 273 (2000).

  • US-PPs dynamical matrix: A. Dal Corso ``Density functional perturbation theory with ultrasoft pseudopotentials'', Phys. Rev. B 64, 235118 (2001).

  • US-PPs dielectric constant: J. Tóbik and A. Dal Corso, ``Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene'', Jour. of Chem. Phys. 120, 9934 (2004).

  • US-PPs + spin-orbit dynamical matrix: A. Dal Corso, ``Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: application to fcc-Pt and fcc-Au'', Phys. Rev. B 76, 054308 (2007).

  • PAW dynamical matrix: A. Dal Corso, ``Density functional perturbation theory within the projector augmented wave method'', Phys. Rev. B 81, 075123 (2010).

  • NC, Electron-phonon interaction: F. Mauri, O. Zakharov, S. de Gironcoli, S. G. Louie, and M. L. Cohen, ``Phonon Softening and Superconductivity in Tellurium under Pressure'' Phys. Rev. Lett. 77, 1151 (1996).

  • US-PPs, Electron-phonon interaction: M. Wierzbowska, S. de Gironcoli, P. Giannozzi, ``Origins of low- and high-pressure discontinuities of Tc in niobium'' arXiv:cond-mat/0504077.


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paolo giannozzi 2014-05-28
PHonon/Doc/developer_man/up.png0000644000175000017500000000032312341332665015021 0ustar mbambaPNG  IHDR5 PLTEooo[tRNS@fuIDATx]10 Ed&Cwr,'k7n)IT xOm'<Q1A BP+ :׊pۭYh/iO.c7Np_/11Ab$}IENDB`PHonon/Doc/developer_man/node4.html0000644000175000017500000000442512341332665015575 0ustar mbamba 1.2 Who may read this guide but will not necessarily profit from it next up previous contents
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1.2 Who may read this guide but will not necessarily profit from it

People who want to know about the capabilities of the PHonon package.

People who want to know about the methods or the physics behind PHonon should read first the relevant literature (some pointers in the User Guide and in the Bibliography).



paolo giannozzi 2014-05-28
PHonon/Doc/developer_man/images.tex0000644000175000017500000001743312341332660015663 0ustar mbamba\batchmode \documentclass[12pt,a4paper]{article} \RequirePackage{ifthen} \textwidth = 17cm \textheight = 24cm \topmargin =-1 cm \oddsidemargin = 0 cm \usepackage{html} \usepackage{graphicx} \usepackage[dvips]{color} \pagecolor[gray]{.7} \usepackage[latin1]{inputenc} \makeatletter \makeatletter \count@=\the\catcode`\_ \catcode`\_=8 \newenvironment{tex2html_wrap}{}{}% \catcode`\<=12\catcode`\_=\count@ \newcommand{\providedcommand}[1]{\expandafter\providecommand\csname #1\endcsname}% \newcommand{\renewedcommand}[1]{\expandafter\providecommand\csname #1\endcsname{}% \expandafter\renewcommand\csname #1\endcsname}% \newcommand{\newedenvironment}[1]{\newenvironment{#1}{}{}\renewenvironment{#1}}% \let\newedcommand\renewedcommand \let\renewedenvironment\newedenvironment \makeatother \let\mathon=$ \let\mathoff=$ \ifx\AtBeginDocument\undefined \newcommand{\AtBeginDocument}[1]{}\fi \newbox\sizebox 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\dp\sizebox=\dimen1\ht\sizebox=\dimen1\relax} \def\lthtmlcheckvsize{\ifdim\ht\sizebox<\vsize \ifdim\wd\sizebox<\hsize\expandafter\hfill\fi \expandafter\vfill \else\expandafter\vss\fi}% \providecommand{\selectlanguage}[1]{}% \makeatletter \tracingstats = 1 \providecommand{\Beta}{\textrm{B}} \providecommand{\Mu}{\textrm{M}} \providecommand{\Kappa}{\textrm{K}} \providecommand{\Rho}{\textrm{R}} \providecommand{\Epsilon}{\textrm{E}} \providecommand{\Chi}{\textrm{X}} \providecommand{\Iota}{\textrm{J}} \providecommand{\omicron}{\textrm{o}} \providecommand{\Zeta}{\textrm{Z}} \providecommand{\Eta}{\textrm{H}} \providecommand{\Omicron}{\textrm{O}} \providecommand{\Nu}{\textrm{N}} \providecommand{\Tau}{\textrm{T}} \providecommand{\Alpha}{\textrm{A}} \begin{document} \pagestyle{empty}\thispagestyle{empty}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength hsize=\the\hsize}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength vsize=\the\vsize}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength 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4 Parallelization

The PHonon package uses the same parallelization mechanisms of the QUANTUM ESPRESSO package. See the Developer manual in the Doc directory two levels above this one for more information. It is parallelized on plane-waves, pools, bands, and images. The -ortho flag is not used. Scalapack routines are not used in the ph.x code.

Each tensor should be collected as soon as it is calculated and all processors must have the same tensors. Please avoid to collect tensors in routines distant from where they are calculated. There might be exception to this rule for efficiency, but please try not to abuse for small arrays. Only collected quantities are saved on the .xml file, so they should not depend on the parallelization level. Note that only ionode writes the .xml files, so you have different xml files only for different images. The variables are then broadcasted to all processors in an image.



paolo giannozzi 2014-05-28
PHonon/Doc/developer_man/developer_man.html0000644000175000017500000000000012341332665026107 1PHonon/Doc/developer_man/index.htmlustar mbambaPHonon/Doc/developer_man/img3.png0000644000175000017500000000026212341332663015234 0ustar mbambaPNG  IHDR ! 'PLTEMJK# b``mkkXUVC@@wuvH(tRNS@f9IDATc`@   l \ BU(m0:ZIENDB`PHonon/Doc/user_guide.out0000644000175000017500000000126412341332617013735 0ustar mbamba\BOOKMARK [1][-]{section.1}{Introduction}{}% 1 \BOOKMARK [1][-]{section.2}{People}{}% 2 \BOOKMARK [1][-]{section.3}{Installation}{}% 3 \BOOKMARK [2][-]{subsection.3.1}{Compilation}{section.3}% 4 \BOOKMARK [1][-]{section.4}{Using PHonon}{}% 5 \BOOKMARK [2][-]{subsection.4.1}{Single-q calculation}{section.4}% 6 \BOOKMARK [2][-]{subsection.4.2}{Calculation of interatomic force constants in real space}{section.4}% 7 \BOOKMARK [2][-]{subsection.4.3}{Calculation of electron-phonon interaction coefficients}{section.4}% 8 \BOOKMARK [1][-]{section.5}{Parallelism}{}% 9 \BOOKMARK [1][-]{section.6}{Troubleshooting}{}% 10 \BOOKMARK [1][-]{appendix.A}{Appendix: Electron-phonon coefficients}{}% 11 PHonon/Doc/INPUT_D3.txt0000644000175000017500000001172212341332666013043 0ustar mbamba*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** ------------------------------------------------------------------------ INPUT FILE DESCRIPTION Program: d3.x / PWscf / Quantum Espresso ------------------------------------------------------------------------ ======================================================================== NAMELIST: &INPUTPH ///--- VARIABLES THAT MUST BE SPECIFIED +-------------------------------------------------------------------- Variable: fildrho Type: CHARACTER Description: The file containing the variation of the charge density at the q point under consideration, this file is produced by phonon. Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fild0rho Type: CHARACTER Description: The file containing the variation of the charge density at q=0, this file is produced by phonon. Default: ' ' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: amass(i), i=1,ntyp Type: CHARACTER Description: ionic masses [atomic mass units] +-------------------------------------------------------------------- \\\--- +-------------------------------------------------------------------- Variable: prefix Type: CHARACTER Description: prefix for file names Default: 'pwscf' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: outdir Type: CHARACTER Default: value of the ESPRESSO_TMPDIR environment variable if set; current directory ('./') otherwise Description: Directory containing input, output, and scratch files; must be the same as specified in the calculation of the unperturbed system and for phonon calculation. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: fildyn Type: CHARACTER Description: The file where the derivative of the dynamical matrix will be written Default: 'd3dyn' +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: ethr_ph Type: REAL Description: Threshold for iterative diagonalization (accuracy in ryd of the calculated eigenvalues). Default: 1.0d-5 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: q0mode_todo(i), i=1,3*nat Type: INTEGER Description: This array contains the list of the q=0 modes that will be computed. If q0mode_todo(1).eq.0 the program will compute every q=0 mode. Status: q0mode_todo is statically allocated to dimension 300 Default: 0 +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: wraux Type: LOGICAL Description: If .true. the program will write different terms of the matrix on different files. Default: .false. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: recv Type: LOGICAL Description: Specify .true. for a recover run. Default: .false. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: istop Type: INTEGER Default: 0 Description: If this number is set different from zero the program will stop after the specified routine and will write the partial result in the recover file. +-------------------------------------------------------------------- +-------------------------------------------------------------------- Variable: iverbosity Type: INTEGER Default: 0 Description: type of printing ( 0 few, 1 all ) +-------------------------------------------------------------------- ===END OF NAMELIST====================================================== PHonon/Doc/input_xx.xsl0000777000175000017500000000000012341332665020424 2../../dev-tools/input_xx.xslustar mbambaPHonon/Doc/user_guide.aux0000644000175000017500000000474012341332617013725 0ustar mbamba\relax \providecommand\HyperFirstAtBeginDocument{\AtBeginDocument} \HyperFirstAtBeginDocument{\ifx\hyper@anchor\@undefined \global\let\oldcontentsline\contentsline \gdef\contentsline#1#2#3#4{\oldcontentsline{#1}{#2}{#3}} \global\let\oldnewlabel\newlabel \gdef\newlabel#1#2{\newlabelxx{#1}#2} \gdef\newlabelxx#1#2#3#4#5#6{\oldnewlabel{#1}{{#2}{#3}}} \AtEndDocument{\ifx\hyper@anchor\@undefined \let\contentsline\oldcontentsline \let\newlabel\oldnewlabel \fi} \fi} \global\let\hyper@last\relax \gdef\HyperFirstAtBeginDocument#1{#1} \providecommand\HyField@AuxAddToFields[1]{} \@writefile{toc}{\contentsline {section}{\numberline {1}Introduction}{1}{section.1}} \@writefile{toc}{\contentsline {section}{\numberline {2}People}{2}{section.2}} \@writefile{toc}{\contentsline {section}{\numberline {3}Installation}{3}{section.3}} \@writefile{toc}{\contentsline {subsection}{\numberline {3.1}Compilation}{3}{subsection.3.1}} \@writefile{toc}{\contentsline {section}{\numberline {4}Using \texttt {PHonon}}{3}{section.4}} \@writefile{toc}{\contentsline {subsection}{\numberline {4.1}Single-{\bf q} calculation}{4}{subsection.4.1}} \@writefile{toc}{\contentsline {subsection}{\numberline {4.2}Calculation of interatomic force constants in real space}{5}{subsection.4.2}} \@writefile{toc}{\contentsline {subsection}{\numberline {4.3}Calculation of electron-phonon interaction coefficients}{5}{subsection.4.3}} \@writefile{toc}{\contentsline {section}{\numberline {5}Parallelism}{6}{section.5}} \newlabel{Sec:para}{{5}{6}{Parallelism\relax }{section.5}{}} \@writefile{toc}{\contentsline {section}{\numberline {6}Troubleshooting}{6}{section.6}} \@writefile{toc}{\contentsline {paragraph}{ph.x stops with {\em error reading file}}{6}{section*.2}} \@writefile{toc}{\contentsline {paragraph}{ph.x mumbles something like {\em cannot recover} or {\em error reading recover file}}{7}{section*.3}} \@writefile{toc}{\contentsline {paragraph}{ph.x says {\em occupation numbers probably wrong} and continues}{7}{section*.4}} \@writefile{toc}{\contentsline {paragraph}{ph.x does not yield acoustic modes with zero frequency at ${\bf q}=0$}{7}{section*.5}} \@writefile{toc}{\contentsline {paragraph}{ph.x yields really lousy phonons, with bad or ``negative'' frequencies or wrong symmetries or gross ASR violations}{7}{section*.6}} \@writefile{toc}{\contentsline {paragraph}{{\em Wrong degeneracy} error in star\_q}{8}{section*.7}} \@writefile{toc}{\contentsline {section}{\numberline {A}Appendix: Electron-phonon coefficients}{8}{appendix.A}} PHonon/Doc/user_guide.pdf0000644000175000017500000073327412341332617013714 0ustar mbamba%PDF-1.5 % 62 0 obj << /Length 1665 /Filter /FlateDecode >> stream xXKsFWp [%Fˎr+8"-eVZֿO4$_r;Lß4:a6VA;=aVnC \b'7[kfT CaRIё~Oފ8I,uc4O&7/*R\妠uҢX FN?;͸P>W҆WFM12Iam>qÿ Kv%t2L0;:THM)kIDM ND2hb(6 E9=``(%1GW@50鈑(sgU mj \fIH`b\}aC??:M BܻsqL4cW7cA1a.\r,HYncD/A[Tx鷋#yV-L5lJXp.} ; 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If q0mode_todo(1).eq.0 the program will compute every q=0 mode. } status { q0mode_todo is statically allocated to dimension 300 } default { 0 } } var wraux -type LOGICAL { info { If .true. the program will write different terms of the matrix on different files. } default { .false. } } var recv -type LOGICAL { info { Specify .true. for a recover run. } default { .false. } } var istop -type INTEGER { default { 0 } info { If this number is set different from zero the program will stop after the specified routine and will write the partial result in the recover file. } } var iverbosity -type INTEGER { default { 0 } info { type of printing ( 0 few, 1 all ) } } } } PHonon/Doc/INPUT_Gamma0000644000175000017500000000727012341332530012772 0ustar mbambaThe code phcg.x contained in the Gamma/ subdirectory is a specialized phonon code, calculating phonon modes only at Gamma (q=0), and using only Gamma (k=0) for the sum over the Brillouin Zone. It performs direct minimization of the energy functional expanded at second order in the atomic displacements. The code was written having molecular applications in mind : Raman and IR spectra calculations in C60 (JCP100, p.8537, 1994) and later in models of the GFP chromophore (Chem.Phys. 287/1-2, p.33, 2003). The (non resonant) Raman cross sections are calculated by finite differences of the dielectric tensor with respect to small atomic displacements. This method is simple but slow. The Raman calculation using such as second-order response, as implemented in code ph.x, should be much faster. The calculation of Raman cross sections in phcg.x was retained for testing purposes, or for some special cases (high-symmetry molecules for instance). Note that this feature has not been tested since a long time, so it may not actually work. Note that: - the code reads a file produced by pw.x with Gamma point only and Gamma-point special tricks (half of the plane waves and so on) - Ultrasoft PP's are not implemented - the symmetry is used in a different way wrt all other PWscf codes: only inequivalent atoms are displaced. This has an historical reason: C60 has just 3 inequivalent atoms when put into in a cubic cell with standard orientation (the isolated molecule has 1 inequivalent atom) - the code saves partial and final results in files "restart_e" and "restartph". Specify "recover=.true." in the input data in order to restart from saved data. Input: title (a string of characters) &inputph [variable1=value1, variable2=value2,...] / displacement patterns (optional, see below) Input variables as in the phonon code: outdir prefix fildyn epsil trans recover tr2_ph Note that Conjugate-Gradient algorithm stops when || A\delta\psi - B || < tr2_ph, where A and B define the DFT functional expanded at second order: E^{(2)} = (1/2) (\delta\psi A \delta\psi) - B\delta\psi Variables specific to this code: asr use Acoustic Sum Rule to reduce by 3 the number of phonon calculations to be performed (used only if trans=.true.) nmodes use the specified displacement patterns, provided after the namelist as nmodes vectors, each with 3*nat components (nat=number of atoms); nmodes < 3*nat is allowed (I think). If not set, uses all 3*nat displacement patterns (one atom at the time, along x, or y, or z) Raman-specific variables for this code: raman perform a calculation of Raman cross sections by finite differences deltatau finite difference (a.u.): typically a small but not too small amount, something like 0.01 a.u, or so nderiv type of finite derivative formula: nderiv=2 is a simple two-point formula (two calculations per displacement) [ f (-deltatau) + f(+deltatau) - 2 f(0) ] / 2/ deltatau^2 nderiv=4 is a four-point formula (4 calculations/displacement) first, last calculate raman intensities only for phonon modes from the "first" to the "last" (in increasing order of energy, as produced by the code after diagonalization of the dynamical matrix), using these phonon modes as displacement patterns. Requires nderiv*(last-first+1) calculations of the dielectric tensor. If not set, first calculate all derivatives of the dielectric tensor wrt atomic displacements (nderiv*3*nat calculations); then, Raman intensities for all phonon modes. PHonon/Doc/developer_man.tex0000644000175000017500000020040512341332530014403 0ustar mbamba\documentclass[12pt,a4paper]{article} \def\version{5.1.0} \def\qe{{\sc Quantum ESPRESSO}} \def\qeforge{\texttt{qe-forge.org}} \textwidth = 17cm \textheight = 24cm \topmargin =-1 cm \oddsidemargin = 0 cm \usepackage{html} % BEWARE: don't revert from graphicx for epsfig, because latex2html % doesn't handle epsfig commands !!! \usepackage{graphicx} % \def\htmladdnormallink#1#2{#1} \def\configure{\texttt{configure}} \def\configurac{\texttt{configure.ac}} \def\autoconf{\texttt{autoconf}} \def\qeImage{../../Doc/quantum_espresso.pdf} \def\democritosImage{../../Doc/democritos.pdf} \begin{htmlonly} \def\qeImage{../../Doc/quantum_espresso.png} \def\democritosImage{../../Doc/democritos.png} \end{htmlonly} \def\pwx{\texttt{pw.x}} \def\phx{\texttt{ph.x}} \def\configure{\texttt{configure}} \def\PWscf{\texttt{PWscf}} \def\PHonon{\texttt{PHonon}} \def\make{\texttt{make}} \begin{document} \author{} \date{} \title{ \includegraphics[width=5cm]{\qeImage} \hskip 2cm \includegraphics[width=6cm]{\democritosImage}\\ \vskip 1cm % title \Huge Developers' Manual for the \PHonon\ package \smallskip \Large (version \version) } \maketitle \tableofcontents \newpage \section{Introduction} \subsection{Who should read (and who should {\em write}) this guide} The intended audience of this guide is everybody who wants to: \begin{itemize} \item know how the \PHonon\ package works, including its internals; \item modify/customize/add/extend/improve/clean up the \PHonon\ package; \item know how to read data produced by the \PHonon\ package. \end{itemize} The same category of people should also {\em write} this guide, of course. \subsection{Who may read this guide but will not necessarily profit from it} People who want to know about the capabilities of the \PHonon\ package. People who want to know about the methods or the physics behind \PHonon\ should read first the relevant literature (some pointers in the User Guide and in the Bibliography). \section{General structure of \phx} The behavior of the \phx\ code is controlled by a set of flags. In a general run when all control flags are \texttt{.true.} the phonon code computes the following quantities in the given order: \begin{verbatim} frequency q perturbations polarizability iu gamma x,y,z dielectric constant 0 gamma x,y,z zeu 0 gamma x,y,z electro optic coefficient 0 gamma x,y,x raman tensor 0 gamma 3 x 3 dynamical matrix 0 all q all irreps zue 0 gamma all irreps electron phonon interactions 0 all q all irreps zeu = Born effective charges as derivative of the forces, zue = Born effective charges as derivative of the polarization \end{verbatim} Two control flags associated to every calculated quantity allow to set/unset the calculation of that quantity independently from the others. One of these flags is an input variable: \begin{verbatim} fpol, if .TRUE. computes the frequency dependent polarizability epsil, if .TRUE. computes the dielectric constant zeu, if .TRUE. computes eff. charges as induced forces lraman, if .TRUE. computes the raman tensor elop, if .TRUE. computes the el-optical coefficient trans, if .TRUE. computes the dynamical matrix zue, if .TRUE. computes eff. charges as induced polarization elph if .TRUE. computes the electron phonon coupling \end{verbatim} By default, only the \texttt{trans} flag is \texttt{.true.}. The second flag is described in the following Section. The phonon code contains three loops. The outer loop is over {\bf q} points. The other two loops are inside the {\bf q}-point loop, but they are separate and carried out sequentially. There is a loop over the frequencies that calculates the frequency dependent polarizabilities and a loop over the irreducible representations (\texttt{irreps}). In addition to this there is the calculation of the response to the electric field. The loop over the frequencies and the response to an electric field are calculated only if {\bf q} is the $\Gamma$ point. The size of the loops over the frequencies and over {\bf q} points is controlled by input variables. \begin{verbatim} nfs ! number of frequencies fiu(nfs) ! frequencies in Ry nq1, nq2, nq3 ! the mesh of q points or xq ! the coordinates of a q point start_iq ! initial q to calculate last_iq ! last q to calculate start_irr ! initial representation to calculate last_irr ! last representation to calculate \end{verbatim} The run can be controlled also in other two ways by the following input variables: \begin{verbatim} nat_todo ! the number of atoms to move atomo(nat_todo) ! which atoms to move or modenum ! the response to a single mode \end{verbatim} The first two options limit the calculation to the representations in which at least one of a set of atoms (specified by \texttt{atomo}) moves. The second option calculates only the motion with respect to one vibrational mode. The flow of the code can be summarized as follows: \begin{verbatim} 1) Read input and set the flags of the quantities to compute 1.1) Read all the quantities written by pw.x 1.2) Read the pseudopotential data 2) Decide what must be calculated. 2.1) If not already on disk, compute the grid of q points and all the modes for all q points and save on disk (SD) 2.2) If image parallelization is requested divide the work among images 3) In a recover run check what is already available on the .xml files and sets the appropriate done flags to .TRUE. 4) Start a main loop over the q points: 4.1) Compute all quantities that do not depend on the response of the system 4.2) Check if a band calculation is needed and do it. NB: the following points are executed only when q is Gamma. 4.3) Start a loop on the frequencies 4.3.1) Compute the polarizability as a function of iu SD 4.4) Compute the response to an electric field 4.5) Compute epsilon and SD 4.6) Compute zeu and SD 4.7) Compute the electro-optic coefficient and SD 4.8) Compute the second order response to E 4.9) Compute Raman tensor and SD END NB 5) Start a loop over the irreducible representation 5.1) Compute the response to an irreducible representation 5.1.1) Accumulate the contribution to electron-phonon SD 5.1.2) Accumulate the contribution to the dynamical matrix 5.1.3) Accumulate the contribution to zue 5.1.4) SD this contribution to the dynamical matrix and to zue continue the loop 5) until all representations of the current q point have been computed 6) diagonalize the dynamical matrix and SD (only if all representations of this q have been computed) 7) Sum over k and bands the electron-phonon couplings to calculate gamma_mat SD (only if all representations of this q have been computed) 8) continue the loop at point 4 until all q points have been computed \end{verbatim} In more detail the quantities calculated by the phonon code and the routines where these quantities are calculated are: \begin{itemize} \item 4.2.1) The polarization as a function of the complex frequency is a \texttt{3x3} real tensor for each frequency: \texttt{polar(3,3,nfs)} (calculated in \texttt{polariz}). These quantities are presently written on output. \item 4.4) The dielectric constant is a real \texttt{3x3} tensor: \texttt{epsilon} (calculated in \texttt{dielec}). \item 4.5) Zeu is a real array: \texttt{zstareu(3,3,nat)}. The first index is the electric field, while the other two indices give the atom that moves and the direction. \item The electro-optic tensor is a three indices tensor \texttt{eloptns(3,3,3)} that is calculated by the routine \texttt{el\_opt}. It requires the response to the electric field perturbation. \item The raman tensor is a real array \texttt{zstarue(3,3,3,nat)} that gives the derivatives of the dielectric constant when the atom nat moves. The third index give the direction of the displacement. It requires the first and the second order response of the wavefunctions with respect to the electric field perturbation. It is calculated by the routine \texttt{raman\_mat}. \item The dynamical matrix is a complex matrix of dimensions \texttt{(3 * nat, 3 * nat)}. It is calculated by three routines: \texttt{dynmat0} computes the part that does not require the linear response of the system. It has an ion-ion term, a term common to NC, US, and PAW scheme and the nonlinear core correction term. The US and PAW schemes have additional parts, one of them calculated inside \texttt{dynmat0} with a call to \texttt{addusdynmat}, and another part calculated in \texttt{drho}. There is then a contribution that requires the response of the wavefunctions calculated in \texttt{drhodv} and \texttt{drhodv\_loc} which is common to the NC, US, and PAW schemes. The latter two schemes have other contributions calculated in \texttt{drhodvus}. This routine contains also the additional PAW term. \item 5.1.3 Zue is a real array: \texttt{zstarue(3,nat,3)}. The first two indices give the atom that moves and the direction, the third gives the electric field. \item The electron phonon coefficients are explained in the \PHonon\ user guide. \phx\ saves on \texttt{.xml} files $g_{{\bf q},\nu} ({\bf k},i,j)$ for all the modes of an irreducible representation. The coefficients are saved for each {\bf k} and for all the perturbations. Each irreducible representation is contained in a different file (see below). Note that these quantities are gauge dependent, so if you calculate them on different machines with the GRID parallelization, you can use them only for gauge invariant quantities. Be very careful with it. (still at an experimental stage). \end{itemize} All the quantities calculated by the phonon code are saved in the \texttt{fildyn} files with the exception of the polarization as a function of the complex frequency that is written on output, and of the electron phonon coefficients. The output of the code in the latter case is given by the files {\tt a2Fq2r.\#.\#iq}. The charge density response to the electric field perturbations and to the atomic displacements, or the change of the Kohn and Sham potential can be saved on disk giving appropriate input variables. These quantities are saved on disk by \texttt{solve\_e} and \texttt{solve\_linter}. \section{GRID parallelization and recover} The \phx\ code might start from scratch or recover an interrupted run. In a recover run the input control flags are assumed to coincide with those used in the interrupted run. The required quantities might be found in \texttt{.xml} recover files and do not need to be recalculated. If the quantities are found on file the following flags become \texttt{.TRUE.}. \begin{verbatim} done_fpol, if .TRUE. all frequency dependent polarizabilities are known done_epsil, if .TRUE. the dielectric constant is known done_start_zstar, if .TRUE. zstareu0 is known done_zeu, if .TRUE. zeu is known done_lraman, if .TRUE. the raman tensor is known done_elop, if .TRUE. the electron-optical coefficient is known done_trans, if .TRUE. the dynamical matrix is known done_zue, if .TRUE. zue is known done_elph if .TRUE. the electron-phonon coupling coefficient is known \end{verbatim} The variables that control the grid are: \begin{verbatim} comp_iq(nqs)=.TRUE. ! .FALSE. when this q is not computed in ! this run (controlled by start_iq, last_iq, ! or by the image controller) comp_irr_iq(0:3*nat,nqs)=.TRUE. ! .FALSE. for the representations that are ! not calculated in this run. ! (controlled by start_iq, last_iq, ! start_irr, last_irr, ! or by the image controller) comp_iu(nfs)=.TRUE. ! .FALSE. for the frequencies not calculated ! in this run. \end{verbatim} These variables are set at the beginning of the run on the basis of the input and of the number of images requested by the calculation. If this is a recover run some of these quantities might be already available on file. The code checks what is already saved on files and sets the corresponding flags: \begin{verbatim} done_iu(nfs)=.FALSE. ! .TRUE. when the polarization(iu) is available. done_iq(nqs)=.FALSE. ! .TRUE. when the dyn. mat. and, if required, the ! electron-phonon coefficients at the q point ! have been calculated done_bands(nqs)=.FALSE. ! .TRUE. when the bands for that q are already ! on disk done_irr_iq(0:3*nat,nqs)=.FALSE. ! The representations that have been already ! calculated for each q are set .TRUE.. ! The representation 0 is the part of the ! dynamical matrix computed by drho and ! dynmat0. done_elph_iq(3*nat,nqs)=.FALSE. ! .TRUE. when the electron phonon coefficient ! for this irreducible representation and ! this q is available. \end{verbatim} The phonon code might stop in the middle of a self-consistent linear response run, or while it is computing the bands. This case is controlled by a single code that is read from the files written on disk. This is an integer that tells where the code stopped. This code is used in several points to avoid too many flags checks. Saved on disk in \texttt{.xml} file there is also a string. The codes are the following: \newpage \begin{verbatim} ! rec_code where_rec status description ! ! -1000 Nothing has been read. There is no recover file. ! -50 init_rep.. All displacement have been written on file. ! -40 phq_setup Only the displacements u have been read from file ! -30 phq_init u and dyn(0) read from file ! -25 solve_e_fp all previous. Stopped in solve_e_fpol. There ! should be a recover file. ! -20 solve_e all previous. Stopped within solve_e. There ! should be a recover file. ! -10 solve_e2 epsilon and zstareu are available if requested. ! Within solve_e2. There should be a recover file. ! 2 phescf all previous, raman tensor and elop tensor are ! available if required. ! 10 solve_linter all previous. Stopped within solve linter. ! Recover file should be present. ! 20 phqscf all previous dyn_rec(irr) and zstarue0_rec(irr) are ! available. ! 30 dynmatrix all previous, dyn and zstarue are available. ! \end{verbatim} \section{Parallelization} The \PHonon\ package uses the same parallelization mechanisms of the \qe\ package. See the Developer manual in the \texttt{Doc} directory two levels above this one for more information. It is parallelized on plane-waves, pools, bands, and images. The \texttt{-ortho} flag is not used. \texttt{Scalapack} routines are not used in the \phx\ code. Each tensor should be collected as soon as it is calculated and all processors must have the same tensors. Please avoid to collect tensors in routines distant from where they are calculated. There might be exception to this rule for efficiency, but please try not to abuse for small arrays. Only collected quantities are saved on the \texttt{.xml} file, so they should not depend on the parallelization level. Note that only ionode writes the \texttt{.xml} files, so you have different \texttt{xml} files only for different images. The variables are then broadcasted to all processors in an image. \section{Files produced by ph.x} The output files of the \pwx\ code are not modified by the \phx\ code. Each image of \phx\ creates a new directory called \texttt{outdir/\_ph\#} where it writes its files. \texttt{\#} is an integer equal to \texttt{0} in a calculation with one image or to the image number when the \texttt{-nimage} flag is used. There are two sets of files written by \phx\ in the \texttt{outdir/\_ph\#} directories: unformatted files containing internal arrays, and \texttt{.xml} files containing partial results or tensors. The former are in \texttt{outdir/\_ph\#} if the input flag \texttt{lqdir=.false.}, or in separate subdirectories \texttt{outdir/\_ph\#/prefix.q\_\#iq}, where \texttt{\#iq} is the number of the {\bf q} point. Note that if \texttt{lqdir=.false.} (default is \texttt{lqdir=elph}) the disk occupation is reduced but the files of each {\bf q} point are rewritten by the following {\bf q} so it is not possible to run an electron-phonon calculation with \texttt{trans=.false.} and \texttt{ldisp=.true.} after generating the induced potentials for a mesh of {\bf q} points. The \texttt{.xml} files calculated by each image are in the \texttt{outdir/\_ph\#/{prefix}.phsave} directory for all {\bf q}-vectors and irreps calculated by that images. Before closing the image calculation the content of all the \texttt{outdir/\_ph\#/{prefix}.phsave} directories are copied into \texttt{outdir/\_ph0/{prefix}.phsave} directory, so it is possible to recover the calculation without using images. The \phx\ code reads the output of \pwx\ from the \texttt{outdir} directory. The wavefunctions are in \texttt{outdir/{prefix}.wfc} files while information on the structure of the solid and on the \pwx\ run are in the \texttt{outdir/{prefix}.save} directory. The wavefunctions are also in this directory if \pwx\ was run with the \texttt{wf\_collect=.true.} flag. These files are not modified by \phx. At a finite {\bf q} vector, \phx\ runs its own instance of \pwx\ to compute the bands and saves the results into the \texttt{outdir/\_ph\#/prefix.q\_\#iq} directory (\texttt{lqdir=.true.}) or in \texttt{outdir/\_ph\#}. The charge density is copied inside these directories before calculating the bands. The output of \pwx\ is in files called \texttt{outdir/\_ph\#/prefix.q\_\#iq/{prefix}.wfc} and in the directory {\tt outdir/\_ph\#/prefix.q\_\#iq/prefix.save} (\texttt{lqdir=.true.}), or in \texttt{outdir/\_ph\#/{prefix}.wfc} and in \texttt{outdir/\_ph\#/{prefix}.save} (\texttt{lqdir=.false.}). With \texttt{lqdir=.false.} \phx\ saves in \texttt{outdir/\_ph\#/{prefix}.bar} the non self-consistent part of the right hand side of the linear system, in \texttt{outdir/\_ph\#/{prefix}.dwf} the change of the wavefunctions. The files \texttt{outdir/\_ph\#/} \texttt{{prefix}.igk} contain the ${\bf k}+{\bf G}$ lists as in the \pwx\ run. With US or PAW, files called \texttt{outdir/\_ph\#/{prefix}.prd} contain the induced charge density, for all modes. Only the part that does not depend on the perturbed wavefunctions is contained in these files. With electric field perturbations there are also files called \texttt{outdir/\_ph\#/{prefix}.com} that contain $P_c x |\psi\rangle$ and are needed for the calculation of the Born effective charges. The mixing routine saves its data in files called \texttt{outdir/\_ph\#/{prefix}.mixd}. The status of \phx\ is saved at each iteration in files called \texttt{outdir/\_ph\#/{prefix}.recover}. These files can be used to recover the run. All these unformatted files are saved in \texttt{outdir/\_ph\#/prefix.q\_\#iq} directory when \texttt{lqdir=.true.}. Using the input flag \texttt{reduce\_io=.true.} these files can be kept in memory and saved only at the end of the run if necessary. In parallel calculations, previous files are split into several files that have a final number. Each number labels the processor that wrote the file. There are as many files as processors per image. The files with the dynamical matrices are written in the directory in which \phx\ is started and are called \texttt{{fildyn}\#iq} where \texttt{\#iq} is the {\bf q}-vector number in a dispersion calculation, or is not added in a single-{\bf q} calculation. Only one copy of this file is written in a parallel run. When the \texttt{-nimage} option is used some of these files might be empty (if the corresponding {\bf q} point has been divided between two or more images). The results are collected running \phx\ another time (with \texttt{recover=.true.}) without images. Moreover \phx\ opens a directory called \texttt{outdir/\_ph\#/{prefix}.phsave}. This directory contains the partial information on the calculation. These files can be used to recover a run also when the recover file is corrupted. In the directory {\tt outdir/\_ph\#/{prefix}.phsave} the files are in \texttt{.xml} format. Note that this directory is always in \texttt{outdir/\_ph\#/} also when \texttt{lqdir=.true.}. There are several files: \texttt{control\_ph.xml} contains information on the flags that control what \phx\ calculates. The content of this file is used mainly for checking purposes. The code reads these flags in input and does not need to reread them from file, but a recover run in which these flags change is not allowed. \texttt{control\_ph.xml} contains also the mesh of {\bf q}-vectors and their coordinates. This file is written only in a non recovered calculation from the routine \texttt{check\_initial\_status} after the creation of the {\bf q}-vector mesh. It is read, if \texttt{recover=.true.}, at the beginning of the run by \texttt{phq\_readin}. \texttt{status\_run.xml} contains information that tell \phx\ at which point the code stopped. It has information on the current {\bf q} vector, the current frequency, and a recover code that tells \phx\ if it has to expect a recover file and which routine produced this recover file. \texttt{status\_run.xml} file is rewritten each time the phonon code reaches a point from which a new recover is possible. It is read, if \texttt{recover=.true.}, at the beginning of the run by \texttt{phq\_readin}. If some routine wrote it, \texttt{tensors.xml} contains the tensors that have been calculated. Possible tensors are: dielectric constant, Born effective charges calculated as derivative of the forces (EU), Born effective charges calculated as derivative of the polarization (UE), raman tensor, electro-optic coefficient. This file is written by the routines that calculate the tensors. It is read by the routine \texttt{phq\_recover}, if \texttt{recover=.true.} and the {\bf q} vector is $\Gamma$. If \texttt{polariz} wrote it, \texttt{polariz.xml} contains the frequency dependent polarizabilities for the frequencies calculated so far. It is read by the routine \texttt{phq\_recover}, if \texttt{recover=.true.} and the {\bf q} vector is $\Gamma$. \texttt{patterns.\#iq.xml} are files written for each {\bf q} vector (\texttt{\#iq} is its number). They contain the information on the displacement patterns that transform according to irreducible representations of the small group of {\bf q}: number of irreducible representations, their dimensions, the displacement patterns and the name of the irreducible representation to which each mode belongs. It is written in nonrecover runs by the routine \texttt{init\_representations}. It is read for each {\bf q} vector by \texttt{phq\_setup}. The routine reads the data of the file with \texttt{iq=current\_iq}. \texttt{dynmat.\#iq.0.xml} contains the part of the dynamical matrix calculated by \texttt{dynmat0} that does not depend on the perturbed wavefunctions. It is written by \texttt{dynmat0} and read only in recover runs by \texttt{phq\_recover}. \texttt{dynmat.\#iq.\#irr.xml} contains the contribution to the dynamical matrix at the {\bf q} vector \texttt{\#iq} of the representation \texttt{\#irr}. Note that these files can be calculated independently even on different machines and collected in a single directory (see the GRID example), but it is necessary to calculate the patterns file in a single machine and send it to all the machine where the calculation is run to be sure that all machines use the same displacement patterns. When the files \texttt{dynmat.\#iq.\#irr.xml} are present for all \texttt{\#irr} of a given \texttt{\#iq} the dynamical matrix for that ${\bf q}$ can be calculated. If all the \texttt{\#irr} of a given symmetry for a given \texttt{\#iq} are present, the partial dynamical matrix that can be constructed with this information can be diagonalized and the frequencies of the modes of that symmetry can be calculated (using the \texttt{ldiag=.true.} flag). These files are written by \texttt{phqscf} after calculating the contribution of the representation to the dynamical matrix by \texttt{drhodv}. They are read only in recover runs by the routine \texttt{phq\_recover}. \texttt{elph.\#iq.\#irr.xml} contains the contribution to the electron phonon coefficients at the {\bf q} vector \texttt{\#iq} of the representation \texttt{\#irr}. These files are written by \texttt{elphel} and contain the quantities $g_{{\bf q}\nu} ({\bf k}, i, j)$ (see User Manual). They are read in recover runs by the routine \texttt{phq\_recover}. \section{The routines of the PHonon package} The routines of the \PHonon\ package can be divided in groups of related task. There are high level drivers that call the routines that do the actual work and low level routines that make a single task. Note that the phonon code is tightly integrated in the QE package, so it uses the routines provided by the \texttt{Modules} or by the \texttt{PW/src} directories. Only a brief comment on the purpose and the use of the routines can be found here. More details might be written inside the routines themselves. We report here the name of the file that contains the routines. Each file might contain more than one routine. Unfortunately sometimes there is no correspondence between the name of the file and the name of the routine. This is mainly for historical reasons. We adopt the following convention: if the file and the routine contained inside have the same name we report only the filename; if the file contains a single routine with a different name or more than one routine, we report in parenthesis the routine name. Modules that contain the variables used by \phx: \begin{verbatim} phcom.f90 Almost all global variables are here. elph.f90 Variables needed for the electron-phonon part. ramanm.f90 Variables for Raman calculation. \end{verbatim} Global variables allocation and deallocation. Note that some variables are allocated by \texttt{phq\_readin} and by \texttt{ph\_restart}. \begin{verbatim} allocate_phq.f90 This is the main allocation routine in which almost all global variables are allocated. It needs only the dimensions defined in pw.x. allocate_part.f90 Allocate quantities for the partial computation of the dynamical matrix. It is called in phq_readin. allocate_pert.f90 Allocate the symmetry matrices in the basis of the modes. It needs the maximun number of perturbations. deallocate_part.f90 Deallocate the variables allocated by allocate part. deallocate_phq.f90 Deallocate all the ph.x variables allocated in allocate_phq. The variables allocated in phq_readin or ph_restart should be deallocated by destroy_status_run, contained in ph_restart. clean_pw_ph.f90 Clean all variables of pw.x and of ph.x. Used to reinitialize the calculation at each q. \end{verbatim} Starting point and main programs. The directory \texttt{PHonon/PH} contains five executables whose main programs are: \begin{verbatim} phonon.f90 This is the main program of ph.x q2r.f90 This is the main program of q2r.x matdyn.f90 This is the main program of matdyn.x dynmat.f90 This is the main program of dynmat.x fqha.f90 This is the main program for fqha.x \end{verbatim} Reading input, pseudopotentials, and files written by \texttt{pw.x}: \begin{verbatim} phq_readin.f90 This is the routine that reads the input, the PP and the punch file of pw.x. bcast_ph_input.f90 This routine broadcasts the input variables to all processors. save_ph_input.f90 (save_ph_input_variables) A few input variables are changed by the ph.x code and are saved by this routine. (restore_ph_input_variables) this routine restores the saved variables. (clean_input_variables) deallocate the saved variables. \end{verbatim} Check the initial status of the calculation and decide what has to be computed: \begin{verbatim} check_initial_status.f90 Tests the initial status of the calculation, prepare or reads the mesh of q points and the irreps, divide the work among images and creates the necessary directories in outdir. (image_q_irr) Divide the work among several images. (collect_grid_files) Copy the files produced by images in the .phsave directory of the image0. check_if_partial_dyn.f90 Control partial calculations in phonon. check_restart_recover.f90 Check if a restart or recover file is present in the outdir directory \end{verbatim} Routines that select the small group of {\bf q} and other symmetry related quantities used by the \phx\ code: \begin{verbatim} set_small_group_of_q.f90 This is a driver that selects among the s matrices those of the small group of q. Check if q-> -q+G symmetry exists. If modenum > 0 removes also the symmetries that do not send the mode in itself. (smallg_q) do the actual work of selecting the s matrices. mode_group.f90 Find the small group of q and of the mode (used with modenum) smallgq.f90 (set_giq) Find the G vectors associated to each rotation: Sq=q+G. sgam_ph.f90 Finds the rtau vectors. These are Bravais lattice vectors that link an atom na to its rotated atom nb if these two atoms are not in the same cell. These quantities are needed to rotate the modes and to symmetrize the potentials. \end{verbatim} Routines that manipulate or generate the irreducible representations, the {\bf q}-point mesh and all the preparatory stuff that is needed by the \phx\ code: \begin{verbatim} q_points.f90 Generate the mesh of q vectors. check_q_points_sym.f90 Check if the q point mesh is compatible with the fft mesh used by q2r.x. init_representations.f90 This is a driver that initialize all the irreps for all q vectors. First it finds the small group of q and then calls find_irrep for each q. (initialize_grid_variables) This routine reads the irreps from file and sets the variables that define the grid of q and irreps. find_irrep.f90 Find the irreps of a given q calling set_irr or set_irr_nosym. (find_irrep_sym) is a driver that allocate the symmetry matrices in the basis of the modes and calls set_irr_sym to calculate them. random_matrix.f90 Generate the random matrix to calculate the irreps. set_irr.f90 Call random_matrix to generate a random matrix and symmetrize it. The eigenvectors are the irreps. Count their degeneracy and if search_sym is true find their symmetry. set_irr_nosym.f90 As set_irr in the case in which the system has no symmetry or symmetry is not used. set_irr_sym.f90 Calculate the rotation matrices on the irreps basis. \end{verbatim} High level drivers that make the actual calculation: \begin{verbatim} prepare_q.f90 Decides if a given q has to be calculated and if it needs the band calculation or just to open the k-point list. initialize_ph.f90 Initialization driver. It calls the other initialization routines one after the other: allocate_phq, phq_setup, phq_recover, phq_summary, openfilq, and phq_init. phq_setup.f90 Setup many quantities needed by the phonon. The most significant are: the local+SCF potential, derivatives of xc potential, using dmxc or similar functions and setup_dgc, alpha_pv and occupated bands, rotation matrices on the basis of the mode (calling find_irrep_sym), setup the gamma_gamma tricks. phq_init.f90 Setup more complex quantities that require the implementation of more complex formula. It is a driver that uses auxiliary routines: set_drhoc, setlocq, dvanqq, drho, dynmat0. Moreover it computes becp1, alphap, eprec. phescf.f90 This is the main driver for the electric field perturbations. It decides what to compute on the basis of the input flags. It can compute polarization, epsilon, raman, and elop. phqscf.f90 This is the main driver for the phonon perturbation. It has a loop over the irreps at a given q. It calls solve_linter to calculate the perturbed wavefunctions and potentials, drhodv to update the dynamical matrix and add_zstar_ue to update the zue effective charges. \end{verbatim} Opening and closing files: \begin{verbatim} openfilq.f90 Open almost all files of the ph.x code. close_phq.f90 Close the above files if opened. \end{verbatim} Drivers that compute the band structure using the \pwx\ routines: \begin{verbatim} run_nscf.f90 This routine runs pw.x to calculate the bands. It calls init_run, electrons, and punch. However the functionalities of setup are provided by setup_nscf. set_defaults_pw.f90 (setup_nscf) This routine sets the input of pw.x with default values. It sets the k point list. \end{verbatim} Routines that compute quantities independent from the perturbed wavefunctions that are used in the rest of the code (mainly US/PAW part). These routines are called by \texttt{phq\_init}: \begin{verbatim} dvanqq.f90 This routine computes four of the five integrals of the augmentation functions and its derivatives with derivatives of the local potential. Needed only in the US/PAW case. drho.f90 This is a driver that computes the parts of the induced charge density and of the dynamical matrix that do not depend on the change of the wavefunctions. These terms are present only in the US/PAW case. It calls many of the following routines. compute_becsum_ph.f90 This routine computes becsum. compute_alphasum.f90 This routine computes alphasum. compute_becalp.f90 Compute the product of vkb and psi_{k+q} or of the derivative of vkb and psi_{k+q} compute_drhous.f90 This is a driver that makes a loop over the k points to accumulate, using incdrhous, the part of the induced charge density due to the change of the orthogonality constraint. All the modes are computed here. (US/PAW case only). compute_drhous_nc.f90 As compute_drhous in the noncollinear/so case. incdrhous.f90 Accumulate for a given k point and a given mode the contribution to the induced charge density due to the change of the orthogonality constraint. incdrhous_nc.f90 As incdrhous in the noncollinear/so case. compute_nldyn.f90 Computes the orthogonality term in the dynamical matrix. Used only in the US/PAW case. compute_weight.f90 Compute the composite weights for metals. qdipol_cryst.f90 This routine computes the dipole moment of the augmentation functions. setlocq.f90 This routine computes the local potential at q+G. compute_dvloc.f90 Computes the change of the local potential due to a phonon perturbation. setqmod.f90 Computes (q+G)**2 hdiag.f90 Computes the kinetic energy. \end{verbatim} Lower level drivers that set up and solve the linear system to calculate the response of the system to a perturbation: \begin{verbatim} solve_linter.f90 Driver to calculate the phonon perturbation. solve_e.f90 Driver to calculate the static electric field perturbation. solve_e_fpol.f90 Driver to calculate the electric field perturbation at imaginary frequency. solve_e2.f90 Driver for the electric field perturbation at second order. solve_e_nscf.f90 A simplified version of solve_e in which the induced self consistent potential is already known. This routine is used in dhdrhopsi.f90. \end{verbatim} Routines used by the above drivers to do their job. Some of these routines are used by all drivers, others are specific for a given perturbation: \begin{verbatim} dvpsi_e.f90 Compute the right hand side of the linear system in the electric field case (only non SCF part). It uses commutator_Hx_psi. commutator_Hx_psi.f90 Compute the commutator of the Hamiltonian with r. dvpsi_e2.f90 Compute the right hand side of the linear system for the second order perturbation in the electric field case. dvqpsi_us.f90 Compute the right-hand side of the linear system in the phonon case (Only non SCF part). It uses dvqpsi_us_only. dvqpsi_us_only.f90 The part of dvqpsi due to the nonlocal potential. cft_wave.f90 Wavefunction from real to reciprocal space and return. apply_dpot.f90 Add the contribution of the change of the SCF potential to the right-hand side of the linear system. adddvscf.f90 Add the additional US/PAW contributions to the right-hand side of the linear system (phonon case). adddvepsi_us.f90 As adddvscf for the electric field case. orthogonalize.f90 Apply the projector on the valence bands to the right-hand side of the linear system. Deal with both insulators and metals. cgsolve_all.f90 Solve the linear system with an iterative conjugate gradient method. pcgreen.f90 Orthogonalize and solve the linear system. Used by solve_e2 and solve_e_nscf instead of the more standard method. Call cgsolve_all for doing the actual calculation. gmressolve_all.f90 Solve the linear system in the case of imaginary frequency polarizability calculation. ch_psi_all.f90 Apply H+Q-eS to the wavefunctions. Used by the routine that solves the linear system. cch_psi_all.f90 As ch_psi_all for complex e. Used by gmresolve_all. h_psiq.f90 Calculate h psi for k+q. Compute also S psi. cg_psi.f90 Apply the preconditioning. ccg_psi.f90 A complex preconditioning for gmresolve_all. incdrhoscf.f90 Add the contribution of the computed set of perturbed wavefunction at a given k and for a given perturbation to the perturbed change density. incdrhoscf_nc.f90 As incdrhoscf for the noncollinear/so case. addusdbec.f90 Add the contribution of the computed set of perturbed wavefunctions at a given k and for a given perturbation to the change of the becsum. addusdbec_nc.f90 As addusdbec for the noncollinear/spin-orbit case. addusddens.f90 Add the US/PAW augmentation contribution to the change of the charge density. (Phonon case) addusddense.f90 Add the US/PAW augmentation contribution to the change of the charge density. (Electric field case) dv_of_drho.f90 Compute the change of the SCF potential given the change of the SCF charge density. mix_pot.f90 Mix input and output induced SCF potentials. In the PAW case mixes also dbecsum. newdq.f90 Integrate the augmentation function with the change of the SCF potential (US/PAW case only). In the PAW case add the PAW contribution to the change of the coefficients of the nonlocal potential. The coefficients calculated here are used by adddvscf (phonon case) and adddvepsi_us (electric field case). PW/src/paw_onecenter.f90: (PAW_dpotential) Computes the change of the coefficients on the nonlocal potential due to the perturbation (Only PAW case). ef_shift.f90 Accounts for the change of the Fermi level in metals at the gamma point. (ef_shift_paw) Account also for the change of dbecsum. localdos.f90 Computes the local DOS. addusldos.f90 US contribution to the local DOS. \end{verbatim} Routines that calculate the derivative of the xc potential. Note that some of them are also in \texttt{Module/funct.f90}: \begin{verbatim} setup_dgc.f90 Sets the derivative of the xc functionals needed to calculate the change of the potential. It is called by phq_setup. d2mxc.f90 LDA second derivatives of the xc functional dgradcorr.f90 Change of the GGA part of the xc potential. compute_vsgga.f90 Additional GGA term present in the noncollinear/spin-orbit case. \end{verbatim} Routines that deal with the nonlinear core correction (NLCC): \begin{verbatim} set_drhoc.f90 Fourier transform of the core charge at q+G. Called by phq_setup. addcore.f90 Change of the core charge for a phonon perturbation. Used by dv_of_drho and addnlcc. dynmatcc.f90 NLCC contribution to the dynamical matrix independent from the perturbed wavefunctions. Called by dynmat0. addnlcc.f90 The nlcc part of the dynamical matrix that depends on the perturbed potential. Called by solve_linter. \end{verbatim} Frequency dependent polarizability: \begin{verbatim} polariz.f90 Computes the frequency dependent polarizability, given dpsi. \end{verbatim} Dielectric tensor: \begin{verbatim} dielec.f90 Computes the dielectric tensor, given dpsi. \end{verbatim} Born effective charges: \begin{verbatim} add_zstar_ue.f90 Add the contribution to zue due to dpsi induced by a phonon add_zstar_ue_us.f90 Add the US contribution to zue zstar_eu.f90 Compute zeu from the dpsi induced by an electric field zstar_eu_us.f90 Add the US/PAW contribution to zeu. add_dkmds.f90 Additional terms for the US/PAW Born effective charges psidspsi.f90 Calculate add_for_charges.f90 Calculate dS/du P_c [x, H-eS] |psi> addnlcc_zstar_eu_us.f90 Add nlcc contribution to zeu dvkb3.f90 Derivative of beta functions with respect to q and tau. \end{verbatim} Raman tensor: \begin{verbatim} raman.f90 This is the main driver for the raman calculation. It computes the second order response calling solve_e2 and the right hand side calling dvpsi_e2. raman_mat.f90 Computes and writes the raman tensor. dhdrhopsi.f90 Computes Pc [DH,Drho] |psi>. dielec_test.f90 Compute the dielectric constant with the quantities calculated inside dhdrhopsi. \end{verbatim} Electro-optic tensor: \begin{verbatim} el_opt.f90 Computes the electro-optic tensor. \end{verbatim} Dynamical matrix: \begin{verbatim} dynmat0.f90 Driver for the part of the dynamical matrix independent from the perturbation. It calls dynmatcc, d2ionq, and dynmat_us. This routine is called by init_phq. dynmat_us.f90 Expectation value of the second derivative of the local and nonlocal potentials. addusdynmat.f90 US/PAW contribution to the second derivative of the potential. There are terms due to the change of the augmentation function. d2ionq.f90 Ewald contribution. drhodv.f90 Contribution to the dynamical matrix due to the change of the wavefunctions. drhodvnl.f90 Accumulate the contribution to the dynamical matrix due to the change of the wavefunctions (Only the contribution of the nonlocal PP). Called at each k point. drhodvloc.f90 As drhodvnl for the local potential. It can be calculated as an integral of the potential and the induced charge density. drhodvus.f90 A term present only in the US/PAW case. Integral of the induced SCF potential and the change of the charge at fixed wavefunctions. It is called in solve_linter because the induced potential is not available outside. dynmatrix.f90 Is a driver that collects the dynamical matrix, checks if all representations have been calculated, symmetrize the dynamical matrix, computes the matrices rotated in all equivalent q and diagonalizes the matrix. The same is done for zue. \end{verbatim} Electron-phonon coupling coefficients: \begin{verbatim} elphon.f90 This is a driver that in the case trans=.false. reads the induced self-consistent potential and calculates the electron-phonon matrix elements. It reads also the dynamical matrix and diagonalizes it. (readmat) read the dynamical matrix. (elphel) compute the electron-phonon matrix elements. (elphsum) make a sum over the BZ of the square moduli of the el-ph matrix elements and compute phonon linewidths. This routine makes a linear interpolation on k points (still unsettled). Require compatibility between q and k meshes. (elphsum_simple) As elphsum but without the interpolation. It can be used at arbitrary q. el_ph_collect.f90 Collect the electron-phonon matrix elements among pools. clinear.f90 \end{verbatim} Routines that write the output quantities: \begin{verbatim} phq_summary.f90 Summarize what has been read from the pw output and what has been calculated by phq_setup. summarize.f90 Write the tensors on output. (summarize_epsilon) write the dielectric tensor. (summarize_zeu) write zeu. (summarize_zue) write zue. (summarize_elopt) write the electro-optic tensor. (summarize_fpol) write the frequency dependent polarizability. write_epsilon_and_zeu.f90 Use the routines of summarize, but contain also old instructions to write the dielectric constant and the Born effective charges in the dynamical matrix file. write_modes.f90 (write_modes_out) This routine writes the modes on output. It is called by set_irr and by phq_summarize. write_qplot_data.f90 Write a file that can be read by plotband with q vectors and phonon frequencies. write_ramtns.f90 Write the raman tensor. write_eigenvectors.f90 Used by matdyn to write the eigenvectors on output. Writes the displacements in several format suited to some molecular graphics programs. \end{verbatim} Routines that write on file the induced charge densities: \begin{verbatim} punch_plot_e.f90 Write the change of the charge due to an electric field. davcio_drho.f90 Write the change of the charge due to a phonon perturbation. \end{verbatim} Routines that read or write the \texttt{.xml} files with the partial results: \begin{verbatim} ph_restart.f90 This file contains many routines to write and read the .xml files that contain the partial results of ph.x. See the section "file produced by ph.x". (ph_writefile) This routine can be called from external routines to write the tensors on file. (ph_readfile) This routine can be called from external routines to read the tensors from file. (check_directory_phsave) This routine tries to read the files in the phsave directory to check what has been already calculated. (check_available_bands) This routine search on the outdir directory for the bands files to see if they have been already calculated. (allocate_grid_variables) This routine allocates space for the variables that control the grid calculation. (destroy_status_run) This routine deallocates the variables that control the grid and the variables allocated by phq_readin or ph_restart. io_dyn_mat.f90 This file contains the routines that read and write the dynamical matrix in .xml format. io_dyn_mat_old.f90 These are the routines that read and write the dynamical matrix in the old format (not .xml). \end{verbatim} Routines that read or write the recover file: \begin{verbatim} phq_recover.f90 This routine reads the recover files and reconstruct the status of the calculation so far. write_rec.f90 This file contains the routine that writes the recover file (in unformatted form). (read_rec) read the recover file. \end{verbatim} Symmetrization of induced potentials: \begin{verbatim} symdvscf.f90 Symmetrize the change of the potentials due to a set of perturbations that form an irreducible representation. syme.f90 Symmetrize the change of potentials due to electric field perturbations. sym_dmag.f90 Symmetrize the change of B_xc due to a set of phonon perturbations. sym_dmage.f90 Symmetrize the change of B_xc due to a set of electric field perturbations syme2.f90 Symmetrize the potential of the second order response. \end{verbatim} and parallel routines that collect on a single processor the quantity to symmetrize and call the previous routines: \begin{verbatim} psymdvscf.f90 Parallel version of symdvscf. psyme.f90 Parallel version of syme. psym_dmag.f90 Parallel version of sym_dmag. psym_dmage.f90 Parallel version of sym_dmage. psyme2.f90 Parallel version of syme2. \end{verbatim} Symmetrization of tensors or other quantities: \begin{verbatim} symdyn_munu.f90 Symmetrize a dynamical matrix on the basis of the modes, transforming it in the cartesian basis and applying symdynph_gq. symdynph_gq.f90 Symmetrize a dynamical matrix written in cartesian coordinates. star_q.f90 Given a q point finds all the q in its star. q2qstar_ph.f90 Generate the dynamical matrix in all the q of the star. rotate_and_add_dyn.f90 Rotate a dynamical matrix with a given symmetry operation. tra_write_matrix.f90 Symmetrize the dynamical matrix written in the basis of the modes, brings it in cartesian form and write it. trntnsc.f90 Transform a complex 2D tensor from the crystal basis to the cartesian basis or vice-versa. sym_def.f90 Symmetrize the change of the Fermi level due to the phonon perturbations. sym_and_write_zue.f90 Symmetrize zue. symm.f90 Symmetrize the electron-phonon coefficients. rotate_pattern_add.f90 These are a set of auxiliary routines that manipulate the dynamical matrix in different forms. See the heading of this matrix to see its capabilities. \end{verbatim} Routines that perform the symmetry analysis of the eigenvectors to find to which irreducible representation they belong: \begin{verbatim} prepare_sym_analysis.f90 Prepare the quantities for the symmetry analysis. symmorphic_or_nzb.f90 A function that checks if symmetry analysis can be carried out. It returns true if q is not at zone border or if the group is symmorphic. find_mode_sym.f90 Symmetry analysis of the modes. \end{verbatim} Routines that apply the Clebsch Gordan coefficients for the spin-orbit part of the code: \begin{verbatim} transform_alphasum_nc.f90 Apply the coefficients to alphasum (no-so case) transform_alphasum_so.f90 Apply the coefficients to alphasum (so case) transform_dbecsum_nc.f90 Apply the coefficients to dbecsum (no-so case) transform_dbecsum_so.f90 Apply the coefficients to dbecsum (so case) transform_int_nc.f90 Apply the coefficients to the integrals (no-so case) transform_int_so.f90 Apply the coefficients to the integrals (so case) set_int12_nc.f90 This is a driver that call the previous routines according to the type of PP. \end{verbatim} Routines that apply the \texttt{gamma\_gamma} trick: \begin{verbatim} find_equiv_sites.f90 generate_dynamical_matrix_c.f90 generate_effective_charges_c.f90 set_asr_c.f90 \end{verbatim} Miscellaneous routines: \begin{verbatim} print_clock_ph.f90 Print timings info. stop_ph.f90 Stops the phonon code closing all the files. rigid.f90 Used by matdyn and dynmat to compute the long range electrostatic part of the dynamical matrix. dyndia.f90 Diagonalizes the dynamical matrix. \end{verbatim} Obsolete routines that are here for compatibility with other codes that might use them: \begin{verbatim} obsolete.f90 \end{verbatim} Development routines provided by some developers but still incomplete, or used in proprietary codes not yet in the QE distribution, or added and forgotten: \begin{verbatim} acfdtest.f90 read_wfc_rspace_and_fwfft.f90 dfile_autoname.f90 dfile_star.f90 rotate_dvscf_star.f90 q_points_wannier.f90 set_dvscf.f90 ep_matrix_element_wannier.f90 io_pattern.f90 cgsolve_all_imfreq.f90 q2qstar.f90 write_matrix.f90 chi_test.f90 \end{verbatim} \section{Suggestion for developers} If you plan to add something to the \texttt{PHonon} package follow these simple rules: \begin{itemize} \item All quantities that do not require the perturbed wavefunctions, are calculated in setup or by calling a separate routine in \texttt{phq\_init}. \item The quantities that require the perturbed wavefunctions due to an electric field are calculated by a separate routine after \texttt{solve\_e} in the routine \texttt{phescf}. \item The quantities that require the perturbed wavefunctions due to an atomic displacement are accumulated by calling a separate routine in phqscf after \texttt{solve\_linter}. NB: the perturbed wavefunctions are saved in a file that is rewritten at each new \texttt{irrep}. \item After calculating a quantity, it has to be saved in the directory \texttt{outdir} in an \texttt{.xml} file, by adding it to the list of variables in the routine \texttt{write\_tensors} (preferable), or by writing a routine similar to \texttt{write\_tensors} that writes a separate file. The same quantity must be read by \texttt{read\_tensors} or by writing a separate routine. \item If you introduce the calculation of a new quantity in the phonon code and save it in the \texttt{.xml} file, please add also the associated flags that control the calculation: \texttt{lquantity} is read in input and tells \phx\ that that quantity must be calculated, \texttt{done\_quantity} tells \phx\ that that quantity was available in the \texttt{.xml} files and should not be recalculated, \texttt{comp\_quantity} can be introduced if the quantity depends on {\bf q} or on the frequency and tells \phx\ that that quantity must be calculated in this run. The image controller can divide the work among images by setting the array \texttt{comp\_quantity}. At each {\bf q} point and at each frequency the quantity must be saved in the \texttt{.xml} file. Please update the image controller to add the additional work that the calculation of your quantity involves and make a single image calculate it or divide the work among different images. \item Please, try to avoid opening files inside routines. Files must be opened in \texttt{openfilq} and closed in \texttt{close\_phq}. \item Global variables must be allocated in \texttt{allocate\_phq}, directly in the routine, or by calling a separate routine that allocates all your new variables. The same variables must be deallocated in \texttt{deallocate\_phq}, by a separate routine or by adding them to the list of variables. Note that at each new {\bf q} point these variables are deallocated and reallocated. \item Variables that control the grid should not be deallocated at each new {\bf q} point must be allocated in \texttt{allocate\_grid\_variables} and deallocated in \texttt{destroy\_status\_run}. A few arrays that must be read from input are allocated in \texttt{phq\_readin} after reading their size and deallocated in \texttt{destroy\_status\_run}. \item Preferably global variables are calculated by in a single routine and used by the other routines. In particular routines are not allowed to modify: \begin{itemize} \item The variables calculated by \pwx. \item The modes. \item The variables that describe the symmetry of the small group of {\bf q}. \item The variables that describe the response of the ultrasoft quantities (e.g. \texttt{int1}, \texttt{int2}, ..., \texttt{alphasum}, \texttt{becsum}, \texttt{dpqq}, etc.). \end{itemize} If you need to modify these quantities, please allocate new variables and copy the variables of the phonon on them. \item If you want to establish a new recover point, add the appropriate \texttt{rec\_code} in the list above. The point in which the code stopped is saved in \texttt{prefix.phsave/status\_run.xml}. \end{itemize} If you are searching for some interesting project to contribute to the \texttt{PHonon} package, please read the header of \texttt{phonon.f90} and implement some feature that is not yet ready. Ideally all quantities should be at level [10], presently level [5] is still experimental and some quantities are at level [1]. \section{File Formats} \PHonon\ recover file specifications: Format name: QEXML \\ Format version: 1.4.0 \\ The structure of the file \texttt{status\_run.xml} is: \begin{verbatim} \end{verbatim} The structure of the file \texttt{control\_run.xml} is: \begin{verbatim}

\end{verbatim} The structure of the file \texttt{tensors.xml} is: \begin{verbatim} \end{verbatim} The structure of the file \texttt{patterns.\#iq.xml} is: \begin{verbatim} #for each irr #for each ipert \end{verbatim} The structure of the file \texttt{dynmat.\#iq.\#irr.xml} is: \begin{verbatim} done_irr(irr) \end{verbatim} The structure of the file \texttt{elph.\#iq.\#irr.xml} is: \begin{verbatim} #for each ik xk(ik) el_ph_mat_rec_col #enddo \end{verbatim} \section{Bibliography} \begin{itemize} \item Original idea and first implementation: S. Baroni, P. Giannozzi, and A. Testa, ``Green’s-function approach to linear response in solids'' Phys. Rev. Lett. {\bf 58}, 1861 (1987). P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, ``Ab initio calculation of phonon dispersions in semiconductors'' Phys. Rev. B {\bf 43}, 7231 (1991). \item NC, phonon in metals: S. de Gironcoli, ``Lattice dynamics of metals from density-functional perturbation theory'' Phys. Rev. B {\bf 51}, 6773 (1995). \item General overview of DFPT: S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi ``Phonons and related properties of extended systems from density functional perturbation theory'', Rev. Mod. Phys. {\bf 73}, 515 (2001). \item NC, Raman tensor: Michele Lazzeri and Francesco Mauri, ``High-order density-matrix perturbation theory'' Phys. Rev. B {\bf 68}, 161101 (2003). \item GGA dynamical matrix: F. Favot and A. Dal Corso, ``Phonon dispersions: Performance of the GGA approximation'', Phys. Rev. B. {\bf 60}, 11427 (1999). \item LSDA, spin-GGA dynamical matrix: A. Dal Corso and S. de Gironcoli, ``{\it Ab-initio} phonon dispersions of Fe and Ni'', Phys. Rev. B {\bf 62}, 273 (2000). \item US-PPs dynamical matrix: A. Dal Corso ``Density functional perturbation theory with ultrasoft pseudopotentials'', Phys. Rev. B {\bf 64}, 235118 (2001). \item US-PPs dielectric constant: J. T\'obik and A. Dal Corso, ``Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene'', Jour. of Chem. Phys. {\bf 120}, 9934 (2004). \item US-PPs + spin-orbit dynamical matrix: A. Dal Corso, ``Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: application to fcc-Pt and fcc-Au'', Phys. Rev. B {\bf 76}, 054308 (2007). \item PAW dynamical matrix: A. Dal Corso, ``Density functional perturbation theory within the projector augmented wave method'', Phys. Rev. B {\bf 81}, 075123 (2010). \item NC, Electron-phonon interaction: F. Mauri, O. Zakharov, S. de Gironcoli, S. G. Louie, and M. L. Cohen, ``Phonon Softening and Superconductivity in Tellurium under Pressure'' Phys. Rev. Lett. {\bf 77}, 1151 (1996). \item US-PPs, Electron-phonon interaction: M. Wierzbowska, S. de Gironcoli, P. Giannozzi, ``Origins of low- and high-pressure discontinuities of $T_{c}$ in niobium'' arXiv:cond-mat/0504077. \end{itemize} \end{document} PHonon/Doc/user_guide/0000755000175000017500000000000012341332657013205 5ustar mbambaPHonon/Doc/user_guide/img12.png0000644000175000017500000000042112341332646014625 0ustar mbambaPNG  IHDR'0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDAT(c`V`bH" S  @%8ݸ@dV`V2,Y̰H19Rfa_a`v@d-@0}HX 8D Jq. _@=wSN9=ܷIENDB`PHonon/Doc/user_guide/img51.png0000644000175000017500000000023312341332631014623 0ustar mbambaPNG  IHDRBۜ{8PLTE# MJKmkkwuvtRNS@f7IDAT(c```D8*B"P@,@9Pʀjh3}H2A pIENDB`PHonon/Doc/user_guide/img23.png0000644000175000017500000000064412341332656014637 0ustar mbambaPNG  IHDR6#ZwP0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@f"IDAT(c`v   Sp3\)| BspCV1Lgg0b,w~F[_`g`y^X` `@?$Gm`XMP@YR831YW 78@*|EDRK*xvVpQ?\)?B9>X1A;)3$gcc;bZ@O!؝L z&0t|1sgBneP6+@T7nGPIENDB`PHonon/Doc/user_guide/img15.png0000644000175000017500000000033512341332632014627 0ustar mbambaPNG  IHDR#4'PLTE# MJKmkkXUV856C@@.*+tRNS@fdIDATc`F`cp@l@|0 vE0l @"2iqeM2`R9 cw&aZ1LvJ^@8M YIENDB`PHonon/Doc/user_guide/img50.png0000644000175000017500000000053112341332652014626 0ustar mbambaPNG  IHDR##0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDAT(c`@da7T/6  Jl ʺ;-`\xFv.0@e  &;CAaDP!C@g\ Z ``Fo- L@̏*Č"Ȓy 200T1p.@1mqL`{5$ų13<@<`8"B4pAv-aۋIENDB`PHonon/Doc/user_guide/img31.png0000644000175000017500000000111112341332622014615 0ustar mbambaPNG  IHDR,A/k 0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDAT8T;H@L$$c$RqqA_| Ep e+8Hq [*8CaL>w.aMQ6y4vȤi\8ڌ)$Y"J彑4Guv% 1&`/ About this document ... next up previous contents
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About this document ...


User's Guide for the PHonon package

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This document was generated using the LaTeX2HTML translator Version 2008 (1.71)

Copyright © 1993, 1994, 1995, 1996, Nikos Drakos, Computer Based Learning Unit, University of Leeds.
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paolo giannozzi 2014-05-28
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2 People

The PHonon package was originally developed by Stefano Baroni, Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi (Univ. Udine), and many others. We quote in particular:
  • Michele Lazzeri (Univ.Paris VI) for the 2n+1 code and Raman cross section calculation with 2nd-order response;
  • Andrea Dal Corso for the implementation of Ultrasoft, PAW, noncolinear, spin-orbit extensions to PHonon.

The PlotPhon and QHA packages were contribute by the late Prof. Eyvaz Isaev.

Other contributors include: Lorenzo Paulatto (Univ. Paris VI) for PAW, 2n+1 code; William Parker (Argonne) for phonon terms in dielectric tensor.

We shall greatly appreciate if scientific work done using this code will contain an explicit acknowledgment and the following reference:

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J.Phys.:Condens.Matter 21, 395502 (2009), http://arxiv.org/abs/0906.2569


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1 Introduction

This guide covers the usage of the PHonon package, a part of the QUANTUM ESPRESSO distribution. Further documentation, beyond what is provided in this guide, can be found in the directory PHonon/Doc/, containing a copy of this guide.

This guide assumes that you know the contents of the general User's Guide for QUANTUM ESPRESSO and of the User's Guide for PWscf. It also assumes that you have already installed QUANTUM ESPRESSO (PHonon is not a stand-alone package: it requires PWscf to be compiled and used). If not, please locate the general User's Guide in directory Doc/ two levels above the one containing this guide, and the User's Guide for PWscf in PW/Doc/; or consult the web site:
http://www.quantum-espresso.org. It is also assumed that you know the physics behind QUANTUM ESPRESSO, the methods it implements, and in particular the physics and the methods of PHonon.

PHonon has the following directory structure, contained in a subdirectory PHonon/ of the main QUANTUM ESPRESSO tree:

Doc/ : contains the user_guide and input data description
examples/ : some running examples
PH/ : source files for phonon calculations and analysis
Gamma/ : source files for Gamma-only phonon calculation
D3/ : source files for third-order derivative calculations

The codes available in the PHonon package can perform the following types of calculations:

  • phonon frequencies and eigenvectors at a generic wave vector, using Density-Functional Perturbation Theory;
  • effective charges and dielectric tensors;
  • electron-phonon interaction coefficients for metals;
  • interatomic force constants in real space;
  • third-order anharmonic phonon lifetimes;
  • Infrared and Raman (nonresonant) cross section.

Phonons can be plotted using the PlotPhon package. Calculations of the vibrational free energy in the Quasi-Harmonic approximations can be performed using the QHA package.


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4.2 Calculation of interatomic force constants in real space

First, dynamical matrices are calculated and saved for a suitable uniform grid of q-vectors (only those in the Irreducible Brillouin Zone of the crystal are needed). Although this can be done one q-vector at the time, a simpler procedure is to specify variable ldisp=.true. and to set variables nq1, nq2, nq3 to some suitable Monkhorst-Pack grid, that will be automatically generated, centered at $ \bf q$ = 0.

Second, code q2r.x reads the dynamical matrices produced in the preceding step and Fourier-transform them, writing a file of Interatomic Force Constants in real space, up to a distance that depends on the size of the grid of q-vectors. Input documentation in the header of PHonon/PH/q2r.f90.

Program matdyn.x may be used to produce phonon modes and frequencies at any q using the Interatomic Force Constants file as input. Input documentation in the header of PHonon/PH/matdyn.f90.

See Example 02 for a complete calculation of phonon dispersions in AlAs.


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6 Troubleshooting

6.0.0.1 ph.x stops with error reading file

The data file produced by pw.x is bad or incomplete or produced by an incompatible version of the code. In parallel execution: if you did not set wf_collect=.true., the number of processors and pools for the phonon run should be the same as for the self-consistent run; all files must be visible to all processors.

6.0.0.2 ph.x mumbles something like cannot recover or error reading recover file

You have a bad restart file from a preceding failed execution. Remove all files recover* in outdir.

6.0.0.3 ph.x says occupation numbers probably wrong and continues

You have a metallic or spin-polarized system but occupations are not set to `smearing'.

6.0.0.4 ph.x does not yield acoustic modes with zero frequency at $ \bf q$ = 0

This may not be an error: the Acoustic Sum Rule (ASR) is never exactly verified, because the system is never exactly translationally invariant as it should be. The calculated frequency of the acoustic mode is typically less than 10 cm-1, but in some cases it may be much higher, up to 100 cm-1. The ultimate test is to diagonalize the dynamical matrix with program dynmat.x, imposing the ASR. If you obtain an acoustic mode with a much smaller $ \omega$ (let us say < 1cm-1 ) with all other modes virtually unchanged, you can trust your results.

``The problem is [...] in the fact that the XC energy is computed in real space on a discrete grid and hence the total energy is invariant (...) only for translation in the FFT grid. Increasing the charge density cutoff increases the grid density thus making the integral more exact thus reducing the problem, unfortunately rather slowly...This problem is usually more severe for GGA than with LDA because the GGA functionals have functional forms that vary more strongly with the position; particularly so for isolated molecules or system with significant portions of ``vacuum'' because in the exponential tail of the charge density a) the finite cutoff (hence there is an effect due to cutoff) induces oscillations in rho and b) the reduced gradient is diverging.''(info by Stefano de Gironcoli, June 2008)

6.0.0.5 ph.x yields really lousy phonons, with bad or ``negative'' frequencies or wrong symmetries or gross ASR violations

Possible reasons:
  • if this happens only for acoustic modes at $ \bf q$ = 0 that should have $ \omega$ = 0: Acoustic Sum Rule violation, see the item before this one.
  • wrong data file read.
  • wrong atomic masses given in input will yield wrong frequencies (but the content of file fildyn should be valid, since the force constants, not the dynamical matrix, are written to file).
  • convergence threshold for either SCF (conv_thr) or phonon calculation (tr2_ph) too large: try to reduce them.
  • maybe your system does have negative or strange phonon frequencies, with the approximations you used. A negative frequency signals a mechanical instability of the chosen structure. Check that the structure is reasonable, and check the following parameters:
    • The cutoff for wavefunctions, ecutwfc
    • For USPP and PAW: the cutoff for the charge density, ecutrho
    • The k-point grid, especially for metallic systems.
Note that ``negative'' frequencies are actually imaginary: the negative sign flags eigenvalues of the dynamical matrix for which $ \omega^{2}_{}$ < 0.

6.0.0.6 Wrong degeneracy error in star_q

Verify the q-vector for which you are calculating phonons. In order to check whether a symmetry operation belongs to the small group of $ \bf q$, the code compares $ \bf q$ and the rotated $ \bf q$, with an acceptance tolerance of 10-5 (set in routine PW/eqvect.f90). You may run into trouble if your q-vector differs from a high-symmetry point by an amount in that order of magnitude.



Subsections
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{-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right.$|; $key = q/displaystylesum_{{ij}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \sum_{{ij}}^{}$|; $key = q/omega;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \omega$|; $key = q/displaystyle{domegaoveromega};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {d\omega\over\omega}$|; $key = q/displaystylesum_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \sum_{{{\bf q}\nu}}^{}$|; $key = q/scriptstylenu;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\scriptstyle \nu$|; $key = q/displaystyleleft[vphantom{{2overlambda}int{domegaoveromega}alpha^2F(omega)mbox{log}omega}right.;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left[\vphantom{ {2\over\lambda} \int {d\omega\over\omega}
\alpha^2F(\omega) \mbox{log}\omega }\right.$|; $key = q/displaystyleomega_{{log}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \omega_{{log}}^{}$|; $key = q/scriptstylebf{k;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\scriptstyle \bf k$|; $key = q/displaystyle{omega_{log}over1.2};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\omega_{log}\over 1.2}$|; $key = q/displaystylegamma_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \gamma_{{{\bf q}\nu}}^{}$|; $key = q/scriptstylebf{q;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\scriptstyle \bf q$|; $key = q/displaystylelambda;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \lambda$|; $key = q/alpha^{2}_{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \alpha^{2}_{}$|; $key = q/displaystylepi;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \pi$|; $key = q/displaystylelangle;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \langle$|; $key = q/gamma_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \gamma_{{{\bf q}\nu}}^{}$|; $key = q/displaystylepsi_{{i,{{bf{k}}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \psi_{{i,{\bf k}}}^{}$|; $key = q/displaystyleleft.vphantom{{-1.04(1+lambda)overlambda(1-0.62mu^*)-mu^*}}right];MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \left.\vphantom{
{-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right]$|; $key = q/displaystylerangle;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \rangle$|; $key = q/displaystyle{dV_{SCF}overd{hatu}_{{{bf{q}nu}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {dV_{SCF}\over d {\hat u}_{{\bf q}\nu}}$|; $key = q/lambda_{{{{bf{q}nu}}^{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \lambda_{{{\bf q}\nu}}^{}$|; $key = q/displaystylealpha^{2}_{};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle \alpha^{2}_{}$|; $key = q/displaystyle{d^3koverOmega_{BZ}};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {d^3k\over \Omega_{BZ}}$|; $key = q/lambda;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \lambda$|; $key = q/bf{q;MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$ \bf q$|; $key = q/displaystyle{alpha^2F(omega)overomega};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\alpha^2F(\omega) \over \omega}$|; $key = q/displaystyle{Theta_Dover1.45};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {\Theta_D \over 1.45}$|; $key = q/displaystyle{-1.04(1+lambda)overlambda(1-0.62mu^*)-mu^*};MSF=1.6;LFS=12;AAT/; $cached_env_img{$key} = q|$\displaystyle {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}$|; 1; PHonon/Doc/user_guide/img25.png0000644000175000017500000000046712341332634014640 0ustar mbambaPNG  IHDR#?J0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDAT(c```8bLP]L`n,0*~Àِ佀U cwaBVp`DF.0 qC%SӅ$k(qP϶I 4hxrE`*L 8\Gg\x;pA4ZGIENDB`PHonon/Doc/user_guide/img48.png0000644000175000017500000000021712341332630014632 0ustar mbambaPNG  IHDRBۜ{8PLTE# MJKmkktRNS@f+IDAT(c` 8a!J?]@Ht?A`TR1Y؄b%<ͱIENDB`PHonon/Doc/user_guide/images.aux0000644000175000017500000000001012341332621015147 0ustar mbamba\relax PHonon/Doc/user_guide/labels.pl0000644000175000017500000000053612341332657015010 0ustar mbamba# LaTeX2HTML 2008 (1.71) # Associate labels original text with physical files. $key = q/Sec:para/; $external_labels{$key} = "$URL/" . q|node10.html|; $noresave{$key} = "$nosave"; 1; # LaTeX2HTML 2008 (1.71) # labels from external_latex_labels array. $key = q/Sec:para/; $external_latex_labels{$key} = q|5|; $noresave{$key} = "$nosave"; 1; PHonon/Doc/user_guide/user_guide.html0000644000175000017500000000746412341332657016241 0ustar mbamba User's Guide for the PHonon package next up previous contents
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User's Guide for the PHonon package

(version 5.1.0)





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5 Parallelism

We refer to the corresponding section of the PWscf guide for an explanation of how parallelism works.

ph.x may take advantage of MPI parallelization on images, plane waves (PW) and on k-points (``pools''). Currently all other MPI and explicit OpenMP parallelizations have very limited to nonexistent implementation. phcg.x implements only PW parallelization. All other codes may be launched in parallel, but will execute on a single processor.

In ``image'' parallelization, processors can be divided into different ``images", corresponding to one (or more than one) ``irrep'' or q vectors. Images are loosely coupled: processors communicate between different images only once in a while, so image parallelization is suitable for cheap communication hardware (e.g. Gigabit Ethernet). Image parallelization is activated by specifying the option -nimage N to ph.x. Inside an image, PW and k-point parallelization can be performed: for instance,

   mpirun -np 64 ph.x -ni 8 -nk 2 ...
will run 8 images on 8 processors each, subdivided into 2 pools of 4 processors for k-point parallelization. In order to run the ph.x code with these flags the pw.x run has to be run with:
   mpirun -np 8 pw.x -nk 2 ...
without any -nimage flag. After the phonon calculation with images the dynmical matrices of q-vectors calculated in different images are not present in the working directory. To obtain them you need to run ph.x again with:
   mpirun -np 8 ph.x -nk 2 ...
and the recover=.true. flag. This scheme is quite automatic and does not require any additional work by the user, but it wastes some CPU time because all images stops when the image that requires the largest amount of time finishes the calculation. Load balancing between images is still at an experimental stage. You can look into the routine image_q_irr inside PHonon/PH/check_initial_status to see the present algorithm for work distribution and modify it if you think that you can improve the load balancing.

A different paradigm is the usage of the GRID concept, instead of MPI, to achieve parallelization over irreps and q vectors. Complete phonon dispersion calculation can be quite long and expensive, but it can be split into a number of semi-independent calculations, using options start_q, last_q, start_irr, last_irr. An example on how to distribute the calculations and collect the results can be found in examples/GRID_example. Reference:
Calculation of Phonon Dispersions on the GRID using Quantum ESPRESSO, R. di Meo, A. Dal Corso, P. Giannozzi, and S. Cozzini, in Chemistry and Material Science Applications on Grid Infrastructures, editors: S. Cozzini, A. Laganà, ICTP Lecture Notes Series, Vol. 24, pp.165-183 (2009).


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Contents



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4.3 Calculation of electron-phonon interaction coefficients

Since v.5.0, there are two ways of calculating electron-phonon coefficients, distinguished according to the value of variable electron_phonon. The following holds for the case electron_phonon= 'interpolated' (see also Example 03).

The calculation of electron-phonon coefficients in metals is made difficult by the slow convergence of the sum at the Fermi energy. It is convenient to use a coarse k-point grid to calculate phonons on a suitable wavevector grid; a dense k-point grid to calculate the sum at the Fermi energy. The calculation proceeds in this way:

  1. a scf calculation for the dense $ \bf k$-point grid (or a scf calculation followed by a non-scf one on the dense $ \bf k$-point grid); specify option la2f=.true. to pw.x in order to save a file with the eigenvalues on the dense k-point grid. The latter MUST contain all $ \bf k$ and $ \bf k$ + $ \bf q$ grid points used in the subsequent electron-phonon calculation. All grids MUST be unshifted, i.e. include $ \bf k$ = 0.
  2. a normal scf + phonon dispersion calculation on the coarse k-point grid, specifying option electron_phonon='interpolated', and the file name where the self-consistent first-order variation of the potential is to be stored: variable fildvscf). The electron-phonon coefficients are calculated using several values of Gaussian broadening (see PHonon/PH/elphon.f90) because this quickly shows whether results are converged or not with respect to the k-point grid and Gaussian broadening.
  3. Finally, you can use matdyn.x and lambda.x (input documentation in the header of PHonon/PH/lambda.f90) to get the $ \alpha^{2}_{}$F($ \omega$) function, the electron-phonon coefficient $ \lambda$, and an estimate of the critical temperature Tc.

See the appendix for the relevant formulae. Important notice: the q $ \rightarrow$ 0 limit of the contribution to the electron-phonon coefficient diverges for optical modes! please be very careful, consult the relevant literature. .


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3.1 Compilation

Typing make ph from the root QUANTUM ESPRESSO directory, or make from the PHonon directory, produces the following codes:

  • PH/ph.x: Calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by pw.x).
  • PH/dynmat.x: applies various kinds of Acoustic Sum Rule (ASR), calculates LO-TO splitting at $ \bf q$ = 0 in insulators, IR and Raman cross sections (if the coefficients have been properly calculated), from the dynamical matrix produced by ph.x
  • PH/q2r.x: calculates Interatomic Force Constants (IFC) in real space from dynamical matrices produced by ph.x on a regular q-grid
  • PH/matdyn.x: produces phonon frequencies at a generic wave vector using the IFC file calculated by q2r.x; may also calculate phonon DOS, the electron-phonon coefficient $ \lambda$, the function $ \alpha^{2}_{}$F($ \omega$)
  • PH/lambda.x: also calculates $ \lambda$ and $ \alpha^{2}_{}$F($ \omega$), plus Tc for superconductivity using the McMillan formula
  • PH/fqha.x: a simple code to calculate vibrational entropy with the quasi-harmonic approximation
  • D3/d3.x: calculates anharmonic phonon lifetimes (third-order derivatives of the energy), using data produced by pw.x and ph.x (USPP and PAW not supported).
  • Gamma/phcg.x: a version of ph.x that calculates phonons at $ \bf q$ = 0 using conjugate-gradient minimization of the density functional expanded to second-order. Only the $ \Gamma$ ( $ \bf k$ = 0) point is used for Brillouin zone integration. It is faster and takes less memory than ph.x, but does not support USPP and PAW.
Links to the main QUANTUM ESPRESSO bin/ directory are automatically generated.


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[49 ] l2hSize :tex2html_wrap_indisplay1303:8.25pt::8.25pt::19.47646pt. [50 ] l2hSize :tex2html_wrap_indisplay1304:18.50014pt::18.50014pt::7.62088pt. [51 ] l2hSize :tex2html_wrap_indisplay1305:16.35141pt::16.35141pt::9.84161pt. [52 ] l2hSize :tex2html_wrap_indisplay1307:16.9514pt::16.9514pt::16.84015pt. [53 ] l2hSize :tex2html_wrap_indisplay1311:18.50014pt::18.50014pt::7.62088pt. [54 ] (./images.aux) ) Here is how much of TeX's memory you used: 1145 strings out of 495049 14718 string characters out of 3181577 57243 words of memory out of 3000000 4365 multiletter control sequences out of 15000+200000 7304 words of font info for 26 fonts, out of 3000000 for 9000 14 hyphenation exceptions out of 8191 25i,9n,19p,206b,198s stack positions out of 5000i,500n,10000p,200000b,50000s Output written on images.dvi (54 pages, 11984 bytes). PHonon/Doc/user_guide/img27.png0000644000175000017500000000033412341332657014640 0ustar mbambaPNG  IHDR#4*PLTEMJK# b``mkkXUV856wuv[[tRNS@f`IDATc```dE\qC.4f Ã]ľl % lf D2f`0X7o'QȋIENDB`PHonon/Doc/user_guide/node6.html0000644000175000017500000001141612341332657015111 0ustar mbamba 4 Using PHonon next up previous contents
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4 Using PHonon

Phonon calculation is presently a two-step process. First, you have to find the ground-state atomic and electronic configuration; Second, you can calculate phonons using Density-Functional Perturbation Theory. Further processing to calculate Interatomic Force Constants, to add macroscopic electric field and impose Acoustic Sum Rules at $ \bf q$ = 0 may be needed. In the following, we will indicate by $ \bf q$ the phonon wavevectors, while $ \bf k$ will indicate Bloch vectors used for summing over the Brillouin Zone.

The main code ph.x can be used whenever PWscf can be used, with the exceptions of DFT+U, nonlocal VdW and hybrid functionals. USPP and PAW are not implemented for higher-order response calculations. See the header of file PHonon/PH/phonon.f90 for a complete and updated list of what PHonon can and cannot do.

Since version 4.0 it is possible to safely stop execution of ph.x code using the same mechanism of the pw.x code, i.e. by creating a file prefix.EXIT in the working directory. Execution can be resumed by setting recover=.true. in the subsequent input data. Moreover the execution can be (cleanly) stopped after a given time is elapsed, using variable max_seconds. See example/Recover_example/.



Subsections
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paolo giannozzi 2014-05-28
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A. Appendix: Electron-phonon coefficients

The electron-phonon coefficients g are defined as

g$\scriptstyle \bf q$$\scriptstyle \nu$($\displaystyle \bf k$, i, j) = $\displaystyle \left(\vphantom{{\hbar\over 2M\omega_{{\bf q}\nu}}}\right.$$\displaystyle {\hbar\over 2M\omega_{{\bf q}\nu}}$$\displaystyle \left.\vphantom{{\hbar\over 2M\omega_{{\bf q}\nu}}}\right)^{{1/2}}_{}$$\displaystyle \langle$$\displaystyle \psi_{{i,{\bf k}}}^{}$|$\displaystyle {dV_{SCF}\over d {\hat u}_{{\bf q}\nu}}$ . $\displaystyle \hat{\epsilon}_{{{\bf q}\nu}}^{}$|$\displaystyle \psi_{{j,{\bf k}+{\bf q}}}^{}$$\displaystyle \rangle$. (1)
The phonon linewidth $ \gamma_{{{\bf q}\nu}}^{}$ is defined by

$\displaystyle \gamma_{{{\bf q}\nu}}^{}$ = 2$\displaystyle \pi$$\displaystyle \omega_{{{\bf q}\nu}}^{}$$\displaystyle \sum_{{ij}}^{}$$\displaystyle \int$$\displaystyle {d^3k\over \Omega_{BZ}}$| g$\scriptstyle \bf q$$\scriptstyle \nu$($\displaystyle \bf k$, i, j)|2$\displaystyle \delta$(e$\scriptstyle \bf q$, i - eF)$\displaystyle \delta$(e$\scriptstyle \bf k$+$\scriptstyle \bf q$, j - eF), (2)
while the electron-phonon coupling constant $ \lambda_{{{\bf q}\nu}}^{}$ for mode $ \nu$ at wavevector $ \bf q$ is defined as

$\displaystyle \lambda_{{{\bf q}\nu}}^{}$ = $\displaystyle {\gamma_{{\bf q}\nu} \over \pi\hbar N(e_F)\omega^2_{{\bf q}\nu}}$ (3)
where N(eF) is the DOS at the Fermi level. The spectral function is defined as

$\displaystyle \alpha^{2}_{}$F($\displaystyle \omega$) = $\displaystyle {1\over 2\pi N(e_F)}$$\displaystyle \sum_{{{\bf q}\nu}}^{}$$\displaystyle \delta$($\displaystyle \omega$ - $\displaystyle \omega_{{{\bf q}\nu}}^{}$)$\displaystyle {\gamma_{{\bf q}\nu}\over\hbar\omega_{{\bf q}\nu}}$. (4)
The electron-phonon mass enhancement parameter $ \lambda$ can also be defined as the first reciprocal momentum of the spectral function:

$\displaystyle \lambda$ = $\displaystyle \sum_{{{\bf q}\nu}}^{}$$\displaystyle \lambda_{{{\bf q}\nu}}^{}$ = 2$\displaystyle \int$$\displaystyle {\alpha^2F(\omega) \over \omega}$d$\displaystyle \omega$. (5)

Note that a factor M-1/2 is hidden in the definition of normal modes as used in the code.

McMillan:

Tc = $\displaystyle {\Theta_D \over 1.45}$exp$\displaystyle \left[\vphantom{
{-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right.$$\displaystyle {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}$$\displaystyle \left.\vphantom{
{-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right]$ (6)
or (better?)

Tc = $\displaystyle {\omega_{log}\over 1.2}$exp$\displaystyle \left[\vphantom{
{-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right.$$\displaystyle {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}$$\displaystyle \left.\vphantom{
{-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right]$ (7)
where

$\displaystyle \omega_{{log}}^{}$ = exp$\displaystyle \left[\vphantom{ {2\over\lambda} \int {d\omega\over\omega}
\alpha^2F(\omega) \mbox{log}\omega }\right.$$\displaystyle {2\over\lambda}$$\displaystyle \int$$\displaystyle {d\omega\over\omega}$$\displaystyle \alpha^{2}_{}$F($\displaystyle \omega$)log$\displaystyle \omega$$\displaystyle \left.\vphantom{ {2\over\lambda} \int {d\omega\over\omega}
\alpha^2F(\omega) \mbox{log}\omega }\right]$ (8)


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PHonon/Doc/user_guide/img16.png0000644000175000017500000000050312341332637014632 0ustar mbambaPNG  IHDRB0;0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDAT(c`>^vd g13FP! (3?IjDV Yl@?09a;/B $+d^HPd 01F8{DlLp&'":YLBش1"gyÙ 5&GLL.#v9#gIENDB`PHonon/Doc/user_guide/img44.png0000644000175000017500000000112212341332656014632 0ustar mbambaPNG  IHDRFA0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fIDATHT?KPiP Щ"RU*D)X'κGG 6-MSZpr{wHp1zEAgIJ-j" TBk-PTV&lPTa! Uו>[;6;Oy^gk`C2B{[0^X@CoW0d \4.[Ӈ$8XYm^Y,&Vj8zd3sy!{HC5DX}5:b*EqGByaiD0){IAt]#.s&148{3kaٲڭw3;c##ٓsb_[,GXldUԲ1 j^pMM85B'VU9%ߤ3ް fR 3~jzE~ "YY5LkGp-z 'VͶ5%s8 1>U)i`ϘkOO *c4,^kaq*pmqr@kع reKDUlG.sۢI%ڈ)=?2" vIՂh@٣ BKC4.B<|ޙ7պU -&zz/mooJ]ڔj="fM;^"w.SF$?4+sߓOHS,I"2xϩL;)g#s<*w11s0:\|ƶ6M)2 ӌ.0r퀱(1D[Ws Q=iTo|k iv_=Ҽ|.ŘS&-dK ! 8wl$ȫK3k!Jv%p>ko,E+uu)-xTBUz3^$O)RGjUޗ 0VvuEf~XĮ`QQ8֊nQΊsQuU$$\_ٻ`2Z/#^ϫ@@}]Z 3 Installation next up previous contents
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3 Installation

PHonon is a package tightly bound to QUANTUM ESPRESSO. For instruction on how to download and compile QUANTUM ESPRESSO, please refer to the general Users' Guide, available in file Doc/user_guide.pdf under the main QUANTUM ESPRESSO directory, or in web site http://www.quantum-espresso.org.

Once QUANTUM ESPRESSO is correctly configured, PHonon can be automatically downloaded, unpacked and compiled by just typing make ph, from the main QUANTUM ESPRESSO directory.



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paolo giannozzi 2014-05-28
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\dp\sizebox=\dimen1\ht\sizebox=\dimen1\relax} \def\lthtmlcheckvsize{\ifdim\ht\sizebox<\vsize \ifdim\wd\sizebox<\hsize\expandafter\hfill\fi \expandafter\vfill \else\expandafter\vss\fi}% \providecommand{\selectlanguage}[1]{}% \makeatletter \tracingstats = 1 \providecommand{\Beta}{\textrm{B}} \providecommand{\Mu}{\textrm{M}} \providecommand{\Kappa}{\textrm{K}} \providecommand{\Rho}{\textrm{R}} \providecommand{\Epsilon}{\textrm{E}} \providecommand{\Chi}{\textrm{X}} \providecommand{\Iota}{\textrm{J}} \providecommand{\omicron}{\textrm{o}} \providecommand{\Zeta}{\textrm{Z}} \providecommand{\Eta}{\textrm{H}} \providecommand{\Omicron}{\textrm{O}} \providecommand{\Nu}{\textrm{N}} \providecommand{\Tau}{\textrm{T}} \providecommand{\Alpha}{\textrm{A}} \begin{document} \pagestyle{empty}\thispagestyle{empty}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength hsize=\the\hsize}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength vsize=\the\vsize}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength hoffset=\the\hoffset}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength voffset=\the\voffset}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength topmargin=\the\topmargin}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength topskip=\the\topskip}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength headheight=\the\headheight}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength headsep=\the\headsep}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength parskip=\the\parskip}\lthtmltypeout{}% \lthtmltypeout{latex2htmlLength oddsidemargin=\the\oddsidemargin}\lthtmltypeout{}% \makeatletter \if@twoside\lthtmltypeout{latex2htmlLength evensidemargin=\the\evensidemargin}% \else\lthtmltypeout{latex2htmlLength evensidemargin=\the\oddsidemargin}\fi% \lthtmltypeout{}% \makeatother \setcounter{page}{1} \onecolumn % !!! IMAGES START HERE !!! {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1085}% $ \bf q$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlpictureA{tex2html_wrap1120}% \includegraphics[width=5cm]{../../Doc/quantum_espresso.pdf}% \lthtmlpictureZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlpictureA{tex2html_wrap1121}% \includegraphics[width=6cm]{../../Doc/democritos.pdf}% \lthtmlpictureZ \lthtmlcheckvsize\clearpage} \stepcounter{section} \stepcounter{section} \stepcounter{section} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1140}% $ \lambda$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1142}% $ \alpha^{2}_{}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1143}% $ \omega$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1153}% $ \Gamma$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1155}% $ \bf k$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{section} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1166}% $ \ne$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1169}% $ \pi$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{subsection} \stepcounter{subsection} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1198}% $ \rightarrow$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{section} \stepcounter{section} \stepcounter{paragraph} \stepcounter{paragraph} \stepcounter{paragraph} \stepcounter{paragraph} \stepcounter{paragraph} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1222}% $ \omega^{2}_{}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} \stepcounter{paragraph} \appendix \stepcounter{section} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1234}% $\scriptstyle \bf q$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1235}% $\scriptstyle \nu$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1236}% $\displaystyle \bf k$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1237}% $\displaystyle \left(\vphantom{{\hbar\over 2M\omega_{{\bf q}\nu}}}\right.$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1238}% $\displaystyle {\hbar\over 2M\omega_{{\bf q}\nu}}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1239}% $\displaystyle \left.\vphantom{{\hbar\over 2M\omega_{{\bf q}\nu}}}\right)^{{1/2}}_{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1240}% $\displaystyle \langle$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1241}% $\displaystyle \psi_{{i,{\bf k}}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1242}% $\displaystyle {dV_{SCF}\over d {\hat u}_{{\bf q}\nu}}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1243}% $\displaystyle \hat{\epsilon}_{{{\bf q}\nu}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1244}% $\displaystyle \psi_{{j,{\bf k}+{\bf q}}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1245}% $\displaystyle \rangle$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1247}% $ \gamma_{{{\bf q}\nu}}^{}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1249}% $\displaystyle \gamma_{{{\bf q}\nu}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1250}% $\displaystyle \pi$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1251}% $\displaystyle \omega_{{{\bf q}\nu}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1252}% $\displaystyle \sum_{{ij}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1253}% $\displaystyle \int$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1254}% $\displaystyle {d^3k\over \Omega_{BZ}}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1258}% $\displaystyle \delta$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1261}% $\scriptstyle \bf k$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1264}% $ \lambda_{{{\bf q}\nu}}^{}$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_inline1266}% $ \nu$% \lthtmlinlinemathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1270}% $\displaystyle \lambda_{{{\bf q}\nu}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1271}% $\displaystyle {\gamma_{{\bf q}\nu} \over \pi\hbar N(e_F)\omega^2_{{\bf q}\nu}}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1274}% $\displaystyle \alpha^{2}_{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1275}% $\displaystyle \omega$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1276}% $\displaystyle {1\over 2\pi N(e_F)}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1277}% $\displaystyle \sum_{{{\bf q}\nu}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1281}% $\displaystyle {\gamma_{{\bf q}\nu}\over\hbar\omega_{{\bf q}\nu}}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1285}% $\displaystyle \lambda$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1289}% $\displaystyle {\alpha^2F(\omega) \over \omega}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1293}% $\displaystyle {\Theta_D \over 1.45}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1294}% $\displaystyle \left[\vphantom{ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right.$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1295}% $\displaystyle {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1296}% $\displaystyle \left.\vphantom{ {-1.04(1+\lambda)\over \lambda(1-0.62\mu^*)-\mu^*}}\right]$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1298}% $\displaystyle {\omega_{log}\over 1.2}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1303}% $\displaystyle \omega_{{log}}^{}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1304}% $\displaystyle \left[\vphantom{ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega }\right.$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1305}% $\displaystyle {2\over\lambda}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1307}% $\displaystyle {d\omega\over\omega}$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} {\newpage\clearpage \lthtmlinlinemathA{tex2html_wrap_indisplay1311}% $\displaystyle \left.\vphantom{ {2\over\lambda} \int {d\omega\over\omega} \alpha^2F(\omega) \mbox{log}\omega }\right]$% \lthtmlindisplaymathZ \lthtmlcheckvsize\clearpage} \end{document} PHonon/Doc/user_guide/img4.png0000644000175000017500000000035112341332623014543 0ustar mbambaPNG  IHDRK0PLTEMJK# b``mkkXUV856C@@wuv.*+ Ė`tRNS@fgIDATc`  00 L f(`p2.") f8u@ P?Lh n-ĠĘ>(S_笲8IENDB`PHonon/Doc/user_guide/node7.html0000644000175000017500000001371012341332657015111 0ustar mbamba 4.1 Single-q calculation next up previous contents
Next: 4.2 Calculation of interatomic Up: 4 Using PHonon Previous: 4 Using PHonon   Contents

4.1 Single-q calculation

The phonon code ph.x calculates normal modes at a given q-vector, starting from data files produced by pw.x with a simple SCF calculation. NOTE: the alternative procedure in which a band-structure calculation with calculation='phonon' was performed as an intermediate step is no longer implemented since version 4.1. It is also no longer needed to specify lnscf=.true. for $ \bf q$$ \ne$ 0.

The output data files appear in the directory specified by the variable outdir, with names specified by the variable prefix. After the output file(s) has been produced (do not remove any of the files, unless you know which are used and which are not), you can run ph.x.

The first input line of ph.x is a job identifier. At the second line the namelist &INPUTPH starts. The meaning of the variables in the namelist (most of them having a default value) is described in file Doc/INPUT_PH.*. Variables outdir and prefix must be the same as in the input data of pw.x. Presently you can specify amass(i) (a real variable) the atomic mass of atomic type i or you can use the default one deduced from the periodic table on the basis of the element name. If amass(i) is not given as input of ph.x, the one given as input in pw.x is used. When this is 0 the default one is used.

After the namelist you must specify the q-vector of the phonon mode, in Cartesian coordinates and in units of 2$ \pi$/a.

Notice that the dynamical matrix calculated by ph.x at $ \bf q$ = 0 does not contain the non-analytic term occurring in polar materials, i.e. there is no LO-TO splitting in insulators. Moreover no Acoustic Sum Rule (ASR) is applied. In order to have the complete dynamical matrix at $ \bf q$ = 0 including the non-analytic terms, you need to calculate effective charges by specifying option epsil=.true. to ph.x. This is however not possible (because not physical!) for metals (i.e. any system subject to a broadening).

At $ \bf q$ = 0, use program dynmat.x to calculate the correct LO-TO splitting, IR cross sections, and to impose various forms of ASR. If ph.x was instructed to calculate Raman coefficients, dynmat.x will also calculate Raman cross sections for a typical experimental setup. Input documentation in the header of PHonon/PH/dynmat.f90.

See Example 01 for a simple phonon calculations in Si, Example 06 for fully-relativistic calculations (LDA) on Pt, Example 07 for fully-relativistic GGA calculations.


next up previous contents
Next: 4.2 Calculation of interatomic Up: 4 Using PHonon Previous: 4 Using PHonon   Contents
paolo giannozzi 2014-05-28
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